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# Balmer and He I absorption in the nuclear spectrum of NGC 4151 1footnote 11footnote 1Based on observations made with the NASA/ESA Hubble Space Telescope. STScI is operated by AURA Inc, under NASA contract NAS5-26555.

## 1 Introduction

NGC 4151 is the brightest Seyfert 1 type galaxy, and has been studied in considerable detail at all wavelengths. In reference to the nuclear region, the Hubble Space Telescope has been instrumental in resolving the innermost few arcseconds, and revealing the spatial and velocity structure of the narrow emission line gas (see e.g. Hutchings et al 1998, Kaiser et al 2000, Nelson et al 2000, Crenshaw et al 2000). The detailed picture that emerged, for NGC 4151 and other Seyferts, is of a hollow biconical outflow of narrow-line clouds. In the case of NGC 4151, the high velocity radio jets lie along the cone axis, and our line of sight lies close to the edge of the approaching cone. This scenario was put forward earlier by, for example, Pedlar et al (1993) and Boksenberg et al (1995).

NGC 4151 is also known to show flux variations over a factor of ten or more, and has been the subject of echo-mapping observational campaigns. These have shown the inner broad emission line region to have an extent of several light days (see overview by Peterson et al 1998). The brightness and spatial extent of the narrow emission lines has made it difficult to isolate the nuclear spectrum and emission lines. It was noted originally by Anderson and Kraft (1969) that there are shortward shifted absorptions in H$`\gamma `$ and the metastable He I $`\lambda `$3888 line. Anderson (1974) followed up with further data and a discussion that suggested a connection between the continuum flux and the absorption strength. This has been poorly documented since, but Sergeev, Pronik, and Sergeeva (2001) give a summary of observations over 11 years that show the absorptions are present in a nuclear low state in 1999. No systematic study has been made of the absorptions, perhaps because ground-based observing conditions cause a large range of contamination by the circumnuclear flux, both line and continuum.

The long slit (or slitless) spectroscopic capability of STIS, along with the spatial resolution of the HST, has made it possible to obtain and study the nuclear spectrum consistently and cleanly. There is extended narrow line emission with many velocity components, even within the central arcsec, which can affect the overall line profiles, if included. In this paper we discuss the series of visible range nuclear spectra from STIS, that fortuitously cover a wide range of nuclear flux variations. We are particularly interested in the outflow absorption that is seen in the strong Balmer and the metastable He I line.

Outflow is also seen in higher velocity emission line clouds near the nucleus (Hutchings et al 1999), multiple shifted absorption lines in C IV and other UV resonance lines (Weymann et al 1997, Crenshaw et al 2000, Kriss et al 2002), and warm absorbers seen in X-ray data (see e.g. Schurch and Warwick 2002). A full picture of the different outflows has yet to emerge, and this paper adds further information to the inventory.

## 2 Observations and data

Table 1 shows the observations used in this paper, along with some principal measures. With one exception (June 2000), the observations were executed as programs by the authors, so the data are known to be suitable for this investigation. In addition to the spectra listed in table 1, we inspected and measured associated STIS spectra covering the far-UV to 1 micron, to obtain a complete picture of the nuclear spectrum at the same times. The spectral resolutions at H$`\beta `$ are $``$800 for the G430L and $``$8000 for G430M spectra.

The nuclear flux varied considerably over the timespan covered, including some unusually low states. The nuclear spectrum was extracted from the long slit (or slitless) data by using the detector rows that covered the continuum, clearly detected. These were collapsed to a single spectrum, and used for further measurements. The data were retrieved from the CADC with on-the-fly calibration, and also extracted using CALSTIS from the STIS team database. Two observations were made nominally offset by 0.09” from the nucleus (June 1998 and June 1999). The nuclear continuum is clearly present in the spectra, but the slit should have lost some of the flux. From the nuclear cross-sections in the other spectra, we estimate that the continuum fluxes for these spectra may be underestimated by a factor 2.5, and this factor is included in the Table 1 values. We note that the overall correlation with nuclear flux is not altered by this correction, or by an uncertainty of a further factor two in either direction.

Figure 1 shows the average of the five G430L spectra as extracted this way, after each had been normalised to the continuum, and Figure 2 shows the comparison of the two G430M spectra (not normalised, as the coverage was not sufficient to establish the continuum level).

The asymmetry of the H$`\beta `$ profiles (and other Balmer lines) is apparent in Figures 1 and 2. The profiles consist of a broad emission, a narrow emission, and a shortward absorption trough. The H$`\gamma `$ line is blended with \[O III\] 4363Å emission, and H$`\delta `$ is blended with \[S II\] emission. We also note the absorption feature near 3900Å, which is unique in the nuclear spectrum.

In Figure 3, the Balmer lines H$`\beta `$, H$`\gamma `$, and H$`\delta `$ are superposed in velocity space, after scaling to the same broad emission line profile peaks. The Figure also sketches in a symmetrical broad emission profile for the profiles from each observation. This was derived by folding the profile about velocities near to zero and matching the unblended parts of them on each side. The agreement among the three Balmer lines is notable and lends confidence in the result. Note that in all cases there is an apparent shortward absorption, and that it is much more obvious in the later spectra, when the continuum level was very low. In the June 1999 spectrum, the Balmer absorption extends to higher velocities, beyond the deep minimum that corresponds with the main feature seen in other low-state spectra. We measured this absorption as two separate features in this spectrum.

We also note that the centres of the symmetrical broad Balmer emission profiles are consistently longward of the 1000 km s-1 generally quoted for NGC 4151, by an average of 350 km s-1. (This standard value is presumably derived from the mean of many blended narrow emission peaks of different velocity over the nuclear region and hence somewhat arbitrary.) It may thus be that the velocities recorded in Table 1 should be more negative by this amount, to represent velocities with respect to the central BLR. However, we note that in earlier bright epochs, the broad emission line profiles are stronger on the shortward side of the nominal redshift (see Sergeev et al 2001), so that there may be changes in the broad profiles (which may be caused by changing obscuration of the redshifted outflowing matter on the other side of the nucleus), and our symmetrical assumptions in Figure 3 may not apply to other epochs.

Table 1 shows the measures of the Balmer absorption, as well as the equivalent width of the He I absorption, and measures of the He II 4686Å peak. This latter has a broad emission component too, but the peak (as all other narrow emissions) largely varies in EW as a result of the continuum changes, and the values serve as a consistency check on the continuum flux numbers. We define the Vmin value as the turning point of a parabola fit to the absorption profile, and Vedge as the shortward limit of absorption as illustrated in Figure 3.

Finally, we measured the velocity of the minimum of the $``$3900Å absorption, assuming the identification is He I 3888Å. The decrement of the Balmer absorption and emission suggest this identification, plus the facts that this metastable state line is known to arise in high density outflows, and that the velocities do not agree with the other Balmer absorptions. Anderson and Kraft (1969) made the same argument. The absorption lies between two emission lines (see Fig 1) so a concern is that changes may be distorted by blending. However, we find no changes in the absorption or emission FWHM in the sense that the velocity changes would require if the lines are blended, so conclude that the absorption feature is resolved with the G430L spectra. We measured the absorption EW with respect to the continuum beyond the neighbouring emissions, which may underestimate the true value. However, the measurements are well defined and consistent, and also show a similar variation to the H$`\beta `$ absorption.

If we use the \[Ne III\] or \[O III\] emission as a wavelength fiducial instead of the data calibration, we find the absorption velocities may change by up to 50 km s-1. This will not reduce the significance of the H$`\beta `$ changes, but are comparable with the He I range in Table 1. Variable inclusion of different narrow emission components in the different spectra are a more likely explanation of their velocity scatter, however. In Figure 4 we show the line velocities and absorption strengths as a function of the continuum flux at 4800Å. We discuss the correlations further below.

In addition to the spectra listed in Table 1, we extracted spectra from the G750L, G230M, G140L, and G140M gratings, taken at the same times. These spectra show that the derived fluxes show no discontinuities from 1200Å to 1 micron. We also inspected and measured major line features in these wavelengths, including H$`\alpha `$, Mg II 2800Å, and C IV, Si IV, N V, and Ly$`\alpha `$ in the far UV. The H$`\alpha `$ line is strong and blended with \[N II\], so is not useful for studying the absorption (although it clearly is present in the form of asymmetry of the shortward side of the peak). The far UV lines have been discussed in detail by several other authors, and we discuss below possible correlation with the varying Balmer and He I absorption in the G430 spectra. The C IV profile shows many absorption components shortward of line centre, and these appear as a single smooth profile in the low dispersion spectra. However, our G430M spectra show clearly that the H$`\beta `$ absorption is a single broad feature and not resolvable into sharp components as seen in the UV resonance lines. This too relates to our discussion below.

We measured the absorption FWHM values where possible - i.e. the He I absorption, and the deep absorption profiles in the 1999 and 2000 spectra. The He I line is consistent with a value of 460 km s-1 for all cases, while the Balmer absorption is 340 km s-1 in the G430L spectra and 420 km s-1 in the July 2000 G430M spectrum. Smoothing the G430M spectrum to the resolution of the G430L does not alter the FWHM value, so the profiles are resolved in all spectra.

## 3 Discussion

The presence of Balmer and He I $`\lambda `$3888 absorption indicates the presence of relatively high density and low ionisation outflowing material. Furthermore, the outflow is apparently connected to the variations in the continuum flux. While the H$`\beta `$ absorption has been noted before in low continuum states, it has not been isolated well from extended line emission, or correlated with the nuclear variations.

We find that there is an asymmetry in the Balmer profiles at all nuclear flux states, that may be measured as an outflow (P Cygni) absorption, and that in fact the absorbed flux is largest when nucleus is in a high state. We also find that the velocity of the outflow is highest in the high nuclear state. The He I absorption shows a similar correlation but at lower outflow velocities. While the Balmer line measures in the high nuclear states depend on assuming the broad profile is symmetrical (Figure 3), and as the broad profiles do on other occasions have considerable blue-ward asymmetry, we may be wary of these measured values. However, the correlation with nuclear flux, the close agreement among 3 Balmer lines, and the changes in the (broad-component-free) He I line, suggest the effects are real.

There are outflow absorptions seen in the far-UV resonance lines, that have been discussed in detail (e.g. Weymann et al 1997, Crenshaw et al 2000, Kraemer et al 2001). Most of these absorbers are narrow and do not change by much, if at all, and may arise in the clouds similar to those responsible for the narrow emission lines, from an extended region outside the BLR. However, there are some broader absorbers in the UV lines - in particular component D+E in Kraemer et al (2001), which has velocity -490 km s-1 and FWHM 435 km s-1. This component has a high density of absorbing material and may give rise to Balmer absorption too. The H$`\beta `$ EW of 3.2 (July 2000) implies a column of 1.5 x 1014cm-2, while the EW for He I of 1.4 (May 2000) implies 1.8 x 1014cm-2 if they are associated with the UV component D+E responding to changes in the ionising continuum. It seems likely that this UV absorber is the same as that causing the low velocity strong Balmer absorption in the nuclear low state. However, the connection with the higher velocity Balmer absorption, and the lower velocity He I absorption is not clear.

In the higher nuclear states, the Balmer and He I velocities increase, as seen in Figure 4. These Balmer profiles do not appear to be composed of two or more components, and the complex absorption spectra in the UV resonance lines do not appear to include such changes. On the other hand the He I absorber shows much less change in velocity. Thus, association of the Balmer and He I absorbers with components of the highly ionised species of C IV, Si IV, N V is unclear. The FUSE spectrum of NGC 4151 in a low flux state shows smooth broad absorption profiles in O VI. These will be discussed in detail by Kriss et al (2002), but for this discussion, we assume they arise in an accelerating flow from the central disk, as discussed for NGC 3516 by Hutchings et al (2001).

NGC 4151 is often noted as being a marginal Sy 1 type and the outflow models for the NLR gas suggest that the line of sight lies close to the edge of the opening cone of the ionising radiation (see e.g. Crenshaw et al 2001). This means that whatever is defining the cone lies close to the line of sight. This is generically referred to as the obscuring torus. It is very reasonable to propose that the nuclear activity is causing some erosion of the edge of the torus, and this may be where the outflows we see in H and He I arise. The radiation effects that drive the flow will vary with the nuclear flux, and lead to the velocity/flux correlation we see in Figure 4, with some time delay. A sudden drop in nuclear flux may leave a weakening broad absorption profile that lasts until the high velocity flow has dispersed: this is possibly what we see in the June 1999 profiles, since UV spectra from a few months earlier show the nuclear flux to be much higher. By contrast, the low state of June 2000, was preceded by low flux in April 2000.

The lower outflow velocity seen in the He I absorption must be significant. It suggests an acceleration in a cooling medium, as in stellar winds. It is interesting that Anderson and Kraft (1969) saw the same velocity difference, reinforcing our conclusion that the He I absorption is not significantly blended with the neighbouring \[Ne III\] emission line. Anderson (1974) reports structure within the He I absorption, which is comparable to the noise in his spectra (and may also involve variable off-nuclear contamination). This is not resolvable in our G430L spectra. However, we note that the ten times higher resolution G430M spectra of H$`\beta `$ show very smooth absorption profiles (see Fig 2).

The flow velocities are similar to those seen in the NLR and the associated sharp absorptions in the UV resonance lines. They are smaller than the higher velocity flows seen in the inner NLR (Hutchings et al 1999), even without the projection effects that must apply to emission line clouds. They are also somewhat smaller than the flow velocities seen in massive star winds (e.g. Fullerton et al 2000). The flux from the nucleus of NGC 4151 is in the range of 100 to 105 times that of an OB star, so the radiation pressure would be similar at a distance of 3.5x1015 cm, or 0.001 pc, if we want the same process to apply. The time lag over this distance is of order one day, which places it within the BLR by the echo mapping results. However, we see no unambiguous evidence that the higher velocity flow shows up in the UV resonance lines, which are the principal drivers of stellar winds. Thus, it is possible that the flow reported here may arise in a more distant location, and that some other force than central radiation may drive it.

It thus seems possible that the outflow arises in a high density region (such as the torus edge) which is heated by both the nuclear radiation and outflowing material. The mild heating and acceleration we see may arise by entrainment in the biconical outflow. In very high nuclear states (not sampled in the data in this paper), the broad emission line profile changes asymmetrically, and perhaps the low ionisation outflow velocity is higher, so that it may be more difficult to identify it in the line profiles. It will be instructive to continue to monitor the nuclear visible spectrum through higher nuclear flux states. The special NGC 4151 line of sight geometry may be a valuable clue on the origins of the nuclear outflows.

Figure captions

1. Average low dispersion (G430L) nuclear spectrum of NGC 4151 from data January 1998 to June 2000, normalized to the continuum defined by line-free regions. The principal emission lines, and He I 3888Å, are identified, redshifted by 1000 km s-1. The spectra exclude all light beyond $``$0.15 arcsec from the nucleus.

2. Comparison of the nuclear spectra from the G430M grating, from high and low nuclear flux states. Note that the H$`\beta `$ absorption is a single broad feature and not composed of several narrow absorptions, as seen in the UV resonance lines.

3. Normalised Balmer profiles in velocity space, flux-scaled to match their broad line components. The narrow line components are relatively stronger in the later spectra, when the nuclear flux was low. In these, the \[O III\] $`\lambda `$4959 line is truncated for easier viewing. Similarly, the \[O III\] $`\lambda `$4363 and \[Si II\] emissions, near H$`\gamma `$ and H$`\delta `$ respectively, are truncated. A symmetrical broad emission profile has been sketched in to outline the Balmer absorption. This absorption is seen to agree well between the three Balmer lines. The average centre of the symmetrical broad profiles is marked, which is somewhat longward of the nominal NGC 4151 redshift of 1000 km s-1. The numbers in parentheses next to the dates give the nuclear flux at 4800Å in units of 10-14 erg Å-1 cm-2 sec-1.

4. Absorption line measures from Table 1 plotted against continuum flux at 4800Å. Note the trend to higher outflow velocity with increasing nuclear flux. While the absorption equivalent widths drop, the absorbed flux rises with increasing nuclear flux. The circled points refer to the high velocity wing of the absorption in the June 1999 spectrum. The lines are fits to the data as labelled, except for H$`\beta `$ absorption, where the points are joined.

References

Anderson K.S., and Kraft R.P., 1969, ApJ, 158, 859

Anderson K.S., 1974, ApJ, 189, 195

Boksenberg A., et al, 1995, ApJ, 440, 151

Crenshaw D.M. et al, 2000, AJ, 120, 1731

Fullerton A.W. et al, 2000, ApJ, 538, L43

Hutchings J.B. et al 1998, ApJ, 492, L115

Hutchings J.B. et al 1999, AJ, 118, 2101

Hutchings J.B. et al 2001, ApJ, 559, 173

Kaiser M.E. et al, 2000, ApJ, 528, 260

Kraemer S.B. et al, 2001, ApJ, 551, 671

Kriss G.A. et al 2002 (in preparation)

Nelson C.H. et al, 2000, ApJ, 531, 257

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# Hamiltonian study of Supersymmetric Yang-Mills Quantum MechanicsSupported by the Polish Committee for Scientific Research under the grant 2 P03B 09 622 during 2002 – 2004. Presented by J. Wosiek.

Hamiltonian study of Supersymmetric

Yang-Mills Quantum Mechanics∗+

J. KOTANSKI and J. WOSIEK

M. Smoluchowski Institute of Physics, Jagellonian University,

Reymonta 4, 30-059 Cracow, Poland

Abstract

New results obtained within the recently developed approach to supersymmetric quantum mechanical systems are presented. The method does not suffer from the sign problem in any dimensions and is capable to provide any quantum observable with controllable systematic error. Discussed results include: the spectrum and Witten index of the D=4 system, and the spectrum of zero volume glueballs in higher $`(4D10)`$ dimensions.

PACS: 11.10.Kk, 04.60.Kz
Keywords: M-theory, matrix model, quantum mechanics, nonabelian gauge theories
TPJU-16/02
August 2002

———————————-
Presented by J. Wosiek on the XX Symposium on Lattice Field Theory, MIT, Cambridge MA, June 2002.
+ Supported by the Polish Committee for Scientific Research under the grant 2 P03B 09 622 during 2002 – 2004.

## Abstract

New results obtained within the recently developed approach to supersymmetric quantum mechanical systems are presented. The method does not suffer from the sign problem in any dimensions and is capable to provide any quantum observable with controllable systematic error. Discussed results include: the spectrum and Witten index of the D=4 system, and the spectrum of zero volume glueballs in higher $`(4D10)`$ dimensions.

We report on the new development in studying supersymmetric quantum mechanical systems. The main goal is to solve the ten (space-time) dimensional (D=10) supersymmetric Yang-Mills quantum mechanics (SYMQM) with the SU(N) gauge group . At infinite N it provides relatively simple model of M-theory111For finite N it represents compactified version of M-theory.. In spite of recent results that question the exact equivalence between the two, D=10 SYMQM possesses lot of fascinating properties required in M-theory (e.g. threshold bound states). Independently, these systems provide a good laboratory to study various consequences of supersymmetry.

We use the hamiltonian formalism adapted to supersymmetric systems with local gauge invariance . It consists of two steps: 1) creation of a finite basis of gauge invariant states, and 2) algebraic calculation of the matrix representation of the hamiltonian, followed by its numerical diagonalization. Algebraic calculations are automated by implementing standard rules of quantum mechanics in an symbolic language like Mathematica. Faster, compiler based, version is now also available. Given the spectrum and energy eigenstates, any other relevant observable can be readily obtained using our computer based rules of quantum mechanics.

Such an approach necessarily introduces a cutoff - the size of the basis. We choose for it the gauge and rotationally invariant total number of bosonic quanta $`B=a_a^ia_a^i`$. Hence the cut off basis consists of all states with $`BN_{\mathrm{cut}}`$ and all allowed fermions. Changing the size of the basis gives the quantitative measure of the finite $`N_{\mathrm{cut}}`$effects similarly to lattice calculations.

The technique has been applied to Wess-Zumino quantum mechanics, D=2 and D=4 SYMQM and to D = 5 - 10 YMQM, all based on the SU(2) gauge group . In all cases studied until now the spectrum of lower states converges with $`N_{\mathrm{cut}}`$well within the reach of present computers. Clear SUSY signatures are seen. Similar methods have been independently developed in  for lower dimensional supersymmetric field theories222See Uwe Trittmann contribution.. Since  a notable progress, in increasing the Fock space, has been achieved by M. Campostrini. Here we report the new results for four (space-time) dimensional quantum mechanics.

D=4 SYMQM.
The system is described by nine bosonic coordinates $`x_a^i(t)`$, $`i=1,2,3;a=1,2,3`$ and six independent fermionic ones contained in the Majorana spinor $`\psi _a^\alpha (t)`$, $`\alpha =1,\mathrm{},4`$. Hamiltonian reads

$`H`$ $`=`$ $`{\displaystyle \frac{1}{2}}p_a^ip_a^i+{\displaystyle \frac{g^2}{4}}ϵ_{abc}ϵ_{ade}x_b^ix_c^jx_d^ix_e^j`$
$`+`$ $`{\displaystyle \frac{ig}{2}}ϵ_{abc}\psi _a^T\alpha ^k\psi _bx_c^k,`$
with the Dirac $`\alpha `$ matrices. We work in the Majorana representation of Itzykson and Zuber.

The system has rotational symmetry, with the spin(3) angular momentum $`J^i=ϵ^{ijk}\left(x_a^jp_a^k\frac{1}{4}\psi _a^T\mathrm{\Sigma }^{jk}\psi _a\right),\mathrm{\Sigma }^{jk}=\frac{i}{4}[\mathrm{\Gamma }^j,\mathrm{\Gamma }^k],`$ the gauge invariance with the generators $`G_a=ϵ_{abc}\left(x_b^kp_c^k\frac{i}{2}\psi _b^T\psi _c\right),`$ and supersymmetry generated by the charges $`Q_\alpha =(\mathrm{\Gamma }^k\psi _a)_\alpha p_a^k+igϵ_{abc}(\mathrm{\Sigma }^{jk}\psi _a)_\alpha x_b^jx_c^k.`$

Generation of basis, construction of Majorana fermions and details of the calculation of hamiltonian matrix and other observables are described in . Here we present new results for higher cutoffs ( $`N_{\mathrm{cut}}`$$`8`$ ) in all fermionic sectors. Hamiltonian (Hamiltonian study of Supersymmetric Yang-Mills Quantum Mechanicsthanks: Supported by the Polish Committee for Scientific Research under the grant 2 P03B 09 622 during 2002 – 2004. thanks: Presented by J. Wosiek.) conserves fermion number $`F=f_a^if_a^i`$, hence it suffices to diagonalize H separately in each fermionic sector. Moreover, as a consequence of a particle-hole symmetry there are only four independent sectors.

The spectrum of the theory (Fig.1) is rather rich and behaves differently in different sectors. In $`F=0`$ sector our spectrum converges to the well known classic results of Lüscher and Münster for zero volume glueballs  providing satisfactory test of the whole approach333Together with van Baal we have also found complete agreement (for $`F=0\mathrm{and}F=2`$) with the recent adaptation of his method of supersymmetric spherical harmonics .. For $`F=1`$ we again observe fast convergence with increasing $`N_{\mathrm{cut}}`$– our bases are adequate to extract the ”infinite volume” limit of lower glueballs and gluinoballs in both sectors. One also observes emergence of the supersymmetric multiplets spanned across different fermionic sectors444SUSY multiplets can be identified in detail using supersymmetric charges and angular momentum operator.. In ”fermion rich” sectors $`F=2,3`$ situation is even more interesting. In addition to quickly convergent with $`N_{\mathrm{cut}}`$states we observe levels with strong $`N_{\mathrm{cut}}`$dependence whose energies tend to zero. In fact the cutoff dependence can be used to identify discrete and continuous spectra. It was found that localized, discrete bound states have fast (e.g. exponential) convergence with $`N_{\mathrm{cut}}`$, while continuous, non localized spectrum is signaled by slow $`O(1/N_{cut})`$ dependence. Therefore our results confirm (and quantify) famous SUSY predictions of the continuous spectrum in this model . We also establish that the SUSY vacuum is the lowest, $`J=0`$, state in the $`F=2`$ sector, that it belongs to the continuum hence is non normalizable, and in fact is doubly degenerate ($`F=2\mathrm{and}\mathrm{\hspace{0.33em}4}`$ sectors).

Witten index $`I_W(T)=\mathrm{\Sigma }_i(1)^{F_i}\mathrm{exp}(TE_i)`$, provides a global measure of the restoration/violation of SUSY. It is discontinuous at $`T=0`$ with $`I_W(0)`$ depending on the regularization. For discrete spectrum it is time independent and equals to the number of ground states. For continuous spectrum it may have a mild $`T`$ dependence, still $`I_W(\mathrm{})`$ gives the number of localized ground (unbalanced by SUSY) states. The index shown in Fig.2 was obtained directly from our spectrum.Compared to  we observe further slow approach to the large $`N_{\mathrm{cut}}`$limit, consistent with all above properties. The physical (bulk) value $`lim_{T0}I_W(T)`$ seems to point towards $`1/4`$ calculated from nonabelian integrals  and marked by the flat line. There is no indication of the threshold bound state in agreement with Fig.1 and with theoretical expectations.

From four to ten space-time dimensions. To assess the feasibility of our approach to the full D=10 theory we have calculated the spectra of the purely bosonic hamiltonians in all intermediate dimensions $`4D10`$. Thereby results shown in Fig.3 extend for the first time the spectrum of the zero volume glueballs to higher dimensions. This generalization is straightforward in our approach, however it demands larger, but realistic, computer effort. In all dimensions we see fast convergence with $`N_{\mathrm{cut}}`$indicating the localized nature of glueball bound states. Since our cutoff respects rotational symmetry for all d=D-1, we observe exact SO(d) degeneracies in the spectra. The ordering of the first three multiplets, shown in Fig.3, remains the same as in $`d=3`$: scalar, two dimensional symmetric tensor with dimension $`g=d(d+1)/21`$, and scalar again. The largest uncertainty (i.e. that of the third d=9 level) is around 25% at present and diminishes gradually to below 1% at $`d=3`$. Turning on d as another parameter allows for further confrontation with analytical calculations. For example the simple eye-ball estimate from Fig.3 suggest the power dependence $`Ed^{1.5}`$ to be compared with the mean field result at low temperature $`d^{4/3}`$ .

We conclude that calculations in higher dimensions including $`d=9`$ are perfectly realistic even if more time consuming. Consequently a path towards the quantitative study of the full D=10 supersymmetric theory is now available.

Acknowledgements. I thank Theory Groups of Boston and Brown Universities, especially C.-I Tan and R. C. Brower, for their hospitality.


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# Comment on “Negative heat and first order phase transitions in nuclei” by Moretto et al.

## Abstract

The recent paper nucl-th/0208024 by Moretto et al. is commented: Their picture of nuclear phase transition in terms of macroscopic control parameters, temperature and pressure, is irrelevant. Their criticism of order-disorder phase-transitions on a periodic lattice uses the wrong scenario. This transition has nothing to do with the liquid-gas transition of a single spherical droplet.

In their recent paper (nucl-th/0208024) Moretto et.al. come up with the statement that negative heat capacities in calculations on a lattice (Ising or Potts-model) with periodic boundaries are artificial. This continues an old and long lasting dispute I have with Moretto c.f. gross146 ; gross179  about his macroscopic picture of a microscopic process.

Here some additional remarks on our lattice simulations of the caloric curve in the $`q=10`$ Potts model gross150 :

* In these lattice calculations the transition from ordered to disordered spin-distributions at constant volume is discussed, not the evaporation of a single drop at constant pressure.
* Therefore, in a completely filled lattice at phase-separation are one to several regions with disordered spins (“bubbles”) inside regions of ordered (predominantly parallel) spins. At larger excitation we have the opposite situation of phase-separation: several “droplets” of ordered spins in a disordered background.
* The interface surfaces are not at all neccessarily the surface of a single spherical droplet. Only the microcanonical ensemble allows to follow the details of this methamorphosis from the ordered phase to the disordered phase. Intensive variables as pressure and temperature, used by Moretto are useless as control-parameters at phase separation in small systems and control the thermodynamics only in the thermodynamic limit and only in pure phases far away from any transition. The constructions in fig. 3 of Moretto et.al. paper are irrelevant.
* At finite excitation the surfaces have of course an entropy connected to fluctuations in their shape and in their number (i.e. creation of several bubbles/droplets). This surface entropy leads to the diminishing of the surface tension which finally becomes zero at the critical point. Moretto’s figure fails to catch this important physics.
* And again, even if Moretto claims the contrary: Nuclear multifragmentation is not the story of a single nuclear drop embedded in its vapor at some given temperature and pressure. In nuclear fragmentation experiments there is a constant energy but neither a heat bath (temperature) nor a vapor pressure. I. e. the realistic scenario is not as trivial and macroscopic as Moretto et al. claim.
* In our calculations of nuclear fragmentation gross176 ; gross95  we did of course not use periodic boundary conditions but a fixed freeze-out volume of about $`46`$ times normal nuclear volume. The physical scenario I had in mind is fragments separating from their original source experience a strong and short-ranged frictional coupling as is well known from deep-inelastic collisions. This may likely lead to equilibration of the already fragmented configuration in a quite narrow freeze-out volume as it was assumed in my $`MMMC`$ model gross95 .


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# Polyelectrolyte-colloid complexes: polarizability and effective interaction

## I Introduction

Polyelectrolyte(PE)–colloid complexes have recently motivated a great amount of computational and analytical work Kunze:prl:00 ; Sakaue:prl:01 ; Nguyen:jcp:01:2 ; gelbart:phystoday:00 ; Wallin:langmuir:96 ; Wallin:jcp:98 ; Netz:macromolecules:99 ; Mateescu:epl:99 ; Schiessel:epl:00 ; Nguyen:physicaa:00 ; Welch:macromolecules:00 ; Schiessel:jcp:01 ; Chodanowski:jcp:01 ; Jonsson:jcp:01:1 ; Jonsson:jcp:01:2 ; akinchina:macro:02 ; Gurovitch:prl:99 ; Nguyen:jcp:01:1 ; Park:epl:99 ; Granfeldt:jpc:91 ; Podgornik:jcp:95 . The reason for this is not only the interesting behavior seen in such systems, but also their potential applications. For instance, some water-soluble paints are formed by PE–colloid complexes, in which a colloidal suspension is stabilized by adsorbed charged polymers. A better understanding of these complexes can give hints on how to avoid the precipitation of the particles from the suspension. Another example is the DNA-histone complexKunze:prl:00 ; Sakaue:prl:01 ; Nguyen:jcp:01:2 , whose behavior is thought to be one of the crucial factors in the packing of DNA in living cellsgelbart:phystoday:00 .

Most of the previous work on PE-colloid complexes looked essentially at the structure and complexation behavior of the aggregates, e.g., of one PE and one macroion, Wallin:langmuir:96 ; Wallin:jcp:98 ; Netz:macromolecules:99 ; Mateescu:epl:99 ; Schiessel:epl:00 ; Nguyen:physicaa:00 ; Kunze:prl:00 ; Welch:macromolecules:00 ; Schiessel:jcp:01 ; Chodanowski:jcp:01 ; Jonsson:jcp:01:1 ; Jonsson:jcp:01:2 ; akinchina:macro:02 ; Gurovitch:prl:99 , one PE and many macroions Jonsson:jcp:01:1 ; Jonsson:jcp:01:2 ; Nguyen:jcp:01:1 ; Schiessel:jcp:01 , one macroion and many PEs Wallin:jcp:98 , or the effect of overcharging of the macroion Mateescu:epl:99 ; Park:epl:99 ; Nguyen:physicaa:00 ; Nguyen:jcp:01:1 ; Gurovitch:prl:99 . While some works discuss the interactions between two macroions in presence of either one or more than two short PE-chains Granfeldt:jpc:91 ; Podgornik:jcp:95 ; Nguyen:jcp:01:1  we concentrate here on the complex formed by one spherical colloid and one PE as a whole and look at its polarizability, as well as the effective interaction likos:physrep:01  between two isolated complexes. To do this we perform Monte Carlo (MC) computer simulations of one and two neutral symmetric PE-colloid complexes, i.e., systems where the charge of the PE exactly neutralizes the charge of the colloidal particle. We focus on the case where the bending energy is small compared to the energy of Coulomb coupling, i.e., the chain is always completely adsorbed on the macroion.

While the results we will show are, strictly speaking, only valid in the limit of low density of complexes and zero salt concentration, we expect these to remain qualitatively correct under more realistic conditions. As we observe in the simulations, the effect of salt at low concentrations (put into the simulations through a Debye-Hückel interaction) affects only slightly the results given for the salt-free system. Also, while both the polarizability and the interaction between complexes is very much influenced by the “microscopics” (i.e., by the structure of the chain), we will show that most of the computer simulation results can be understood using fairly simple principles.

The paper is organized as follows: in section II we describe the model used and the computer simulation details. In section III we present the simulation results for the dipole moment in an external electrical field of one PE-colloid complex and suggest analytical expressions for the polarizability for all chain lengths. Section IV deals with the interaction of two of these complexes for different distances and chain lengths. We describe how the force is calculated and the results are discussed. We provide analytical results for the force for short chain lengths and long distances. Finally in section V we make some final remarks.

## II The simulation model

We performed monomer-resolved Monte Carlo (MC) simulations using the model of Kremer et al. for single polyelectrolyte (PE) chainsStevens:kremer:jcp:95 ; Grest:87:1 ; Grest:94:1 . The polyelectrolyte chains are modeled as bead-spring chains of $`N`$ Lennard-Jones (LJ) particles. This method was first applied to neutral linear polymers and to a single star polymer Grest:87:1 ; Grest:94:1  later also for neutral Jusufi:macromolecules:99 ; Jusufi:jpcm:01  and charged stars polymer systemsJusufi:jcp:02 ; Jusufi:prl:02 . For good solvent conditions, a shifted LJ potential is used to describe the purely repulsive excluded volume interaction between all $`N`$ monomers:

$`V_{\mathrm{LJ}}(r)=\{\begin{array}{cc}4\epsilon _{\mathrm{LJ}}\left[\left(\frac{\sigma }{r}\right)^{12}\left(\frac{\sigma }{r}\right)^6+\frac{1}{4}\right]\hfill & \text{for }r2^{1/6}\sigma ;\hfill \\ 0\hfill & \text{for }r>2^{1/6}\sigma .\hfill \end{array}`$ (3)
Here, $`r`$ is the distance of the interacting beads, $`\sigma `$ is the microscopic length scale of the beads and $`\epsilon _{\mathrm{LJ}}`$ sets the energy scale. We will from now on rescale all lengths with $`\sigma `$ according to

$$\stackrel{~}{r}=\frac{r}{\sigma }.$$
(4)
In accordance with previous workJusufi:macromolecules:99 ; Jusufi:jcp:02 ; Jusufi:prl:02 , we have chosen for the temperature $`T=1.2\epsilon _{\mathrm{LJ}}/k_\mathrm{B}`$, where $`k_\mathrm{B}`$ is the Boltzmann constant.

The connectivity of the bonded monomers is assured by a finite extension nonlinear elastic (FENE) potential acting between neighboring beads:

$`V_\mathrm{F}(r)=\{\begin{array}{cc}\frac{1}{2}k_\mathrm{F}\left(\frac{r_\mathrm{m}}{\sigma }\right)^2\mathrm{ln}\left[1\left(\frac{r}{r_\mathrm{m}}\right)^2\right]\hfill & \text{for }rr_\mathrm{m};\hfill \\ \mathrm{}\hfill & \text{for }r>r_\mathrm{m},\hfill \end{array}`$ (7)
where $`k_\mathrm{F}`$ denotes the spring constant and is set to $`k_\mathrm{F}=7.0\epsilon _{\mathrm{LJ}}`$. This interaction diverges at $`r=r_\mathrm{m}`$, which determines the maximal relative displacement of two neighboring beads. The energy $`\epsilon _{\mathrm{LJ}}`$ is the same as in Eq. (3), whereas for the length scale $`r_\mathrm{m}`$ we have chosen the value $`\stackrel{~}{r}_\mathrm{m}=2.0`$.

Finally, the full Coulomb interaction $`V_\mathrm{C}(r)`$ between all charged monomers has to be taken into account:

$$V_\mathrm{C}(r_{ij},Z_i,Z_j)=\frac{Z_iZ_je^2}{4\pi ϵ_0ϵ_rr_{ij}}k_\mathrm{B}T\mathrm{}_\mathrm{B}\frac{z^2}{r_{ij}},$$
(8)
where $`Z_i`$ and $`Z_j`$ are the number of elementary charges of the interacting particles $`i`$ and $`j`$, $`e`$ is the elementary charge and $`r_{ij}`$ the distance between the particles. In our polymer model, every monomer has charge valence $`z`$, meaning that the total charge valence of one PE is simply given by $`ZNz`$. The Bjerrum length $`\mathrm{}_\mathrm{B}`$ is defined as the length at which the electrostatic energy equals the thermal energy, viz.

$$\mathrm{}_\mathrm{B}=\frac{e^2}{4\pi ϵ_0ϵ_rk_\mathrm{B}T},$$
(9)
where $`ϵ_0ϵ_r`$ is the permitivity of the solvent. For water in room temperature one obtains $`\mathrm{}_\mathrm{B}=7.1\mathrm{\AA }`$. The solvent is only taken into account via the dielectric constant $`ϵ_0ϵ_r`$. In our simulations, the Bjerrum length is fixed to $`\stackrel{~}{\mathrm{}}_\mathrm{B}=3.0`$, which is a realistic value for typical polyelectrolytes, such as the hydrophobic sodium poly(styrene-co-styrene sulfonate) (NaPSS) or the hydrophilic poly(acrylamide-co-sodium-2-acrylamido-2-methylpropane-sulfonate).essafi:etal:95

The interaction between one PE and a spherical macroion of radius $`R_0`$ is modeled as follows: a monomer in distance $`r`$ from the center of the colloid has a repulsive interaction $`V_{\mathrm{LJ}}^\mathrm{m}(r)`$ of the truncated and shifted Lennard-Jones type

$`V_{\mathrm{LJ}}^\mathrm{m}(r)=\{\begin{array}{cc}\mathrm{}\hfill & \text{for }rR_0;\hfill \\ V_{\mathrm{LJ}}(rR_0)\hfill & \text{for }r>R_0,\hfill \end{array}`$ (12)
and an attractive Coulomb interaction $`V_\mathrm{C}(r,Z,z)`$, i.e., electrostatic interaction between a monomer of charge valence $`z`$ and an opposite charge at the center of the macroion with valence $`Z=Nz`$, which exactly neutralize the charge of the polyelectrolyte. Naturally, the repulsive interaction between two macroions each with charge valence $`Z`$ in distance $`r`$ is given by $`V_\mathrm{C}(r,Z,Z)`$. At a later stage we will include the effect of added salt by using a Debye-Hückel (screened) interaction, via

$`V_{\mathrm{DH}}(r_{ij},Z_i,Z_j)=\mathrm{}_\mathrm{B}{\displaystyle \frac{Z_iZ_j}{\beta r_{ij}}}{\displaystyle \frac{\mathrm{exp}\left[\kappa (r_{ij}R_iR_j)\right]}{(1+\kappa R_i)(1+\kappa R_j)}}`$ (13)
where $`R_i`$ and $`R_j`$ are the hard core radii of the two interacting particles, in particular $`R_0`$ for the macroions and zero for the monomers and $`\kappa `$ is the inverse screening length hansen:loewen:arpc:00 . The inverse temperature is denoted by $`\beta =1/k_\mathrm{B}T`$. $`\kappa `$ is related to the salt molar concentration via

$`c_s=\kappa ^2/2N_A\mathrm{}_\mathrm{B},`$ (14)
where $`N_A`$ is Avogadro’s number. We stress the fact that in the absence of salt, the system contains no small counterions: the chain and colloidal particle exactly cancel each others charge.

In this work, we focus our attention on the case where the bending energy of the chain is small compared to the Coulomb energy of the complex. A good estimate of the bending energy of a chain with persistence length $`l_p`$ (isolated chain) and contour length $`l`$ wrapped around a macroion to build a complex with radius $`R`$ is given by

$`E_{\mathrm{bend}}=k_BT{\displaystyle \frac{l_pl}{2R^2}}`$ (15)
This should be small compared to the Coulomb energy, what yields

$`2Z^2{\displaystyle \frac{\mathrm{}_\mathrm{B}R}{l_pl}}1`$ (16)
as the condition for a complete adsorption of the chain. We measured the persistence length of an isolated chain by calculating the bond vector correlations in dependence of the contour distance between the bonds and determining the typical decay length. We find a linear dependence $`l_pl/2`$ for a wide range of contour lengths if no intrinsic stiffness is applied. Inserting this scaling relation in (16) and using $`Z\stackrel{~}{l}z`$ gives us a simple estimate for the wrapping state for chains with no intrinsic stiffness

$`4z^2\stackrel{~}{l}_\mathrm{B}\stackrel{~}{R}1.`$ (17)
Another limit where desorption can take place if the Coulomb coupling is small compared to the thermal fluctuations, e.g., the macroion is very big compared to the chain size. There is a complete adsorption of the chain onto the colloid if the electrostatic attraction is larger than the thermal fluctuations

$`Z^2{\displaystyle \frac{\mathrm{}_\mathrm{B}}{R}}1.`$ (18)
Strictly speaking, the adsorbed state is metastable: if the colloid and the finite chain are initially put far apart from each other, they interact essentially like two point-like charges. It is well known that the $`1/r`$ potential between two charges is not enough to bind them together, i.e., the Coulomb potential between two point charges is not enough to compensate for the loss of entropy through binding (cf. Manning condensationmanning ). However, if the particles are put enough close to each other, the system needs a very long time before the unbound stable state is reached. To see this, let us assume that two oppositely charged particles are confined to a “spherical” box of radius $`L`$. The probability of finding them at distance $`r`$ from each other is given by

$$𝒫(r)=\frac{\mathrm{exp}\{Z^2\mathrm{}_\mathrm{B}/r\}}{𝒵}$$
(19)
where $`𝒵=_R^L𝑑r𝒫(r)`$ and $`R`$ is the contact distance between the charges. The ratio between the probability of finding the particles at $`r^{}=r+\mathrm{}_\mathrm{B}`$ and at $`r`$ is then given by

$$R_𝒫=\mathrm{exp}\{Z^2\mathrm{}_\mathrm{B}^2/(r(r+\mathrm{}_\mathrm{B}))\}.$$
(20)
For $`r=\mathrm{}_\mathrm{B}`$ and $`Z=10`$, this corresponds to $`R_𝒫2\times 10^{22}`$. In other words, if the two charges are initially put $`\mathrm{}_\mathrm{B}`$ apart, the probability of finding them at $`2\mathrm{}_\mathrm{B}`$ apart is much smaller than to find them at $`\mathrm{}_\mathrm{B}`$. Note that $`R_𝒫`$ increases with $`r`$: if the particles are initially put very far apart from each other (say $`r/\mathrm{}_\mathrm{B}`$ of the order of $`Z`$), the system will flow to the stable state much faster, since the ratio $`R_𝒫`$ become of order unity. In our simulations, and in agreement with previous works, the PE has always stayed at the close vicinity of the colloidal particle, since the parameters are chosen such that Eq. (16) and Eq. (18) are always satisfied.

Increasing chain stiffness has great influence on polarizability and interaction of these complexes. Some possible effects will be discussed briefly by introducing a simple harmonic coupling between the bonds of one PE

$$V_{\mathrm{bond}}=\underset{i=2}{\overset{N1}{}}k_{\mathrm{ang}}(\alpha _i\alpha _0)^2,$$
(21)
where $`\alpha _i`$ is the angle formed between the connecting vectors of bonds $`i`$ and $`i1`$ and the bonds $`i`$ and $`i+1`$. We choose an equilibrium angle $`\alpha _0=\pi `$ and examine the effects of increasing chain stiffness by enhancing the bonding constant $`k_{\mathrm{ang}}`$. Unless if explicitly mentioned, $`k_{\mathrm{ang}}`$ is always chosen to be zero.

We applied the standard MC Metropolis algorithm allen:tildesley  where one MC step consists of a trial move of every monomer. The macroions were kept fixed. The acceptance rate for one MC sweep was approximately 50 percent. For faster equilibration and better statistics we introduced full chain moves where the whole PE is rotated around the closest macroion. Details describing these methods can be found in Madras:statphys:88 ; joe:pre:00 . Our systems were simulated without any cell in an infinitely wide space where the full accurate Coulomb interaction without an cutoff is taken into account. We observed that only at low Coulomb coupling or large intrinsic stiffness the thermal fluctuations lead to an entropic uncoupling of chain and colloid. After a long equilibration time (typically of $`1.5\times 10^5`$ to $`2\times 10^5`$ MC steps), the different observables were averaged over runs with $`10^6`$ to $`10^7`$ MC steps.

## III Polarizability of a single complex

In this section we study the polarizability of a single complex consisting of one PE-chain with contour length $`l`$ and linear charge density $`\tau =Ze/l`$ ($`Z=Nz`$ and $`e`$ is the elementary charge unit) which is adsorbed onto a spherical colloid with radius $`R_0`$ and charge valence $`Z`$. In order to calculate the contour length in the simulation, we measure the mean distance between neighboring monomers: for a monomer charge $`z=1`$ we obtain $`lN\sigma `$ and for $`z=2`$ we obtain $`l1.3N\sigma `$, i.e., $`\tau \sigma =\stackrel{~}{\tau }=1`$ for $`z=1`$ and $`\stackrel{~}{\tau }=1.54`$ for $`z=2`$. In what follows we will extensively use as a parameter the ratio between the PE length and the *effective* diameter of the complex ($`2R`$)

$$x\frac{l}{2R}.$$
(22)
For $`x=\pi `$ the chain length is equal to the circumference of the complex. For a chain much thinner than the colloid radius and at low temperatures, the effective radius $`R`$ should be given by $`RR_0`$. However, since in our simulations the monomers have a size that is comparable to the colloidal particle, this effective radius is approximately $`RR_0+\sigma `$, with some dependence on the number of monomers in a chain and on the charge of each monomer, as can be seen in Fig. 1. In this figure, we show the density profile $`\rho (r)`$ of the monomers surrounding a colloid with radius $`\stackrel{~}{R}_0=5`$ for chains with different number of monomers $`N`$ and different monomer charges $`z=1,2`$. As one would expect, a higher Coulomb coupling between the PE and the colloid (through a higher total charge in the PE) leads to a reduction of the effective radius of the complex, here assumed to be at the maximum of the monomer distribution. Simulation snapshots are shown in Fig. 2 for systems with different numbers of monomers and no external field. As already mentioned, the dependence of $`R`$ on the parameters of the PE is so weak that it can be assumed for all practical purposes to be a constant for a wide range of chain lengths. In the following we will choose $`\stackrel{~}{R}=6.3`$ for short chains $`x<\pi `$ and $`\stackrel{~}{R}=6.1`$ for long chains $`x>\pi `$ as effective complex radius, for a fixed colloid radius $`\stackrel{~}{R}_0=5.0`$ and $`z=1`$. See Tab. 1 for a summary of the relation between complex radius, monomer number, and chain length for the simulated system with $`z=1`$. The lengths for $`z=2`$ can be calculated accordingly; here we used $`R=6.2`$ for $`x<\pi `$ and $`R=6.0`$ for $`x>\pi `$. The colloid valence is simply given by $`Z=Nz`$. We checked that all forthcoming results obtained from the simulations are independent of above particularly chosen radius of the colloid. All theoretical results in this and the following section should hold generally for all colloid sizes.

We start our analysis with chains which are short compared to the size of the colloid, viz. $`x<\pi `$. In this regime the PE-colloid complex has always a nonvanishing instantaneous dipole moment, since the center of charge of the chain cannot coincide with the center of the colloid. We define the dipole moment $`\stackrel{}{P}`$ of the complex as

$`\stackrel{}{P}={\displaystyle \frac{Ze}{N}}{\displaystyle \underset{i=1}{\overset{N}{}}}(\stackrel{}{r_i}\stackrel{}{R}_c),`$ (23)
where $`\stackrel{}{R}_c`$ is the vector pointing to the center of the colloid and $`\stackrel{}{r}_i`$ is the position of monomer $`i`$. Notice that, with this definition, the magnitude of $`\stackrel{}{P}`$ is given by $`Ze`$ times the distance between the center of the colloid and the center of charge of the PE-chain. It is easy to show that the mean dipole moment of a thermally fluctuating rigid dipole with length $`d`$ and charge $`Ze`$ in an electrical field $`E`$ is

$`P=Zed\left(\mathrm{coth}(\beta ZedE){\displaystyle \frac{1}{\beta ZedE}}\right),`$ (24)
where $`P`$ is the magnitude of $`\stackrel{}{P}`$ and $`\beta 1/k_BT`$. Introducing the rescaled dimensionless dipole moment

$$P^{}=\frac{P}{\sigma e}$$
(25)
and electric field

$$E^{}=\beta \sigma eE$$
(26)
one can rewrite Eq. (24) as

$`P^{}=Z\stackrel{~}{d}\left(\mathrm{coth}(Z\stackrel{~}{d}E^{}){\displaystyle \frac{1}{Z\stackrel{~}{d}E^{}}}\right),`$ (27)
where $`\stackrel{~}{d}=d/\sigma `$. For low temperatures or strong electrical fields $`Z\stackrel{~}{d}E^{}1`$, the mean dipole moment saturates to $`P^{}=Z\stackrel{~}{d}`$, while for small fields $`Z\stackrel{~}{d}E^{}1`$ and we recover the well known result

$`P^{}={\displaystyle \frac{Z^2\stackrel{~}{d}^2}{3}}E^{}.`$ (28)
For the case of a chain adsorbed onto a spherical colloid, the center of charge of the chain is on average somewhere between the center of the colloid and its surface. Assuming that the chain can be approximately described by a circular arc fluctuating on the surface of the colloid (see eg. Fig. 2(b)), the distance between the center of the colloid and the center of charge of the chain is given by

$`\stackrel{~}{d}=\stackrel{~}{R}{\displaystyle \frac{\mathrm{sin}(x)}{x}},`$ (29)
where $`\stackrel{~}{R}=R/\sigma `$. Our model is assumed to work for chains shorter than the circumference of the sphere, i.e Eq. (29) holds for $`0<x<\pi `$.

In Fig. 3 we compare the dipole moment of a complex in an external field for various chain lengths and $`z=1`$ as a function of the external field from computer simulations and from Eq. (27). Note that $`\stackrel{~}{R}_0=5`$ and the effective radius is assumed to be $`\stackrel{~}{R}=6.3`$ for $`x\pi `$. For the theoretical effective dipole length $`d`$, we use the result from Eq. (29) when $`0x\pi `$ and Eq. 16 is satisfied. If Eq. 16 is not fulfilled, the chain is essentially a straight rod that touches the sphere—in this case, the effective length of the dipole is simply given by $`R`$. On the other hand, for $`x\pi `$ the chain cannot be approximated by a two-dimensional circle and Eq. (27) breaks down.

The polarizability $`\alpha `$ of the complex is defined as the slope of its dipole moment as a function of the electric field

$`\alpha ={\displaystyle \frac{dP^{}}{dE^{}}}.`$ (30)
The behavior of $`\alpha `$ is shown in Fig. 4: in the regime of small electric fields, the polarizability is constant, here we are in the linear response regime, see Eq. (28).

In the regime where the interaction energy between the dipole and the applied field largely exceeds the thermal energy ($`Z\stackrel{~}{d}E^{}1`$) the polarizability becomes very small; this latter behavior is not surprising, since in this regime the dipole is essentially pointing towards the field, and thermal fluctuations which tend to destroy this alignment at small fields become unimportant. In our simulations we never really reach the point where the polarizability becomes zero since at some point the field is strong enough to induce the unbinding of the chain from the colloidal particle. Plot 3(a) shows the dipole moment for two short chains, viz. $`x=0.79`$ and $`x=1.19`$. Notice that the system with former value of $`x`$ is very well described by $`P`$ with $`d=R`$, while the latter tends to approach the dipole moment which uses $`d`$ given by Eq. (29). The reason for this is the fact that in the system with smaller $`x`$ the polyelectrolyte has a bending energy of the order of the Coulomb energy of the complex, see Eq. (16), and the system behaves more like a rigid rod in contact with a sphere than as a circular arc, as described by Eq. (29). The curve for $`x=0.79`$ in (a) stops abruptly since the critical field for the desorption is reached.

Longer chains lead to a decrease of the polarizability at small fields as can be seen in plot (b) of Fig. 3, where we plot $`x=1.59`$, 1.98, 2.38 and 2.78. This effect is a result of the dislocation of the center of charge of the chain to a position that is closer to the center of the colloid, according to Eq. (29). Note that complexes with medium-sized chains tend to approximately exhibit dipole moment of a circular arc on a sphere. However, complexes with long chains, $`x\pi `$ tend to have a linear response to a wider range of the applied field (see plots (b) and (c)), which is a consequence of the fact that larger chains have more charge at fixed charge density, and so the fields needed to deviate from a linear law are larger; also, the fact that longer chains have more possible conformations leads to a qualitative change in the response of the complex, and a simple model as the one used above is no longer valid.

Let us have a closer look at the polarizability for small fields and short chains. Inserting Eq. (29) into (28), one obtains, for small fields, the dimensionless polarizability of the complex as a function of the PE-chain length and charge density

$`\alpha ={\displaystyle \frac{4\stackrel{~}{\tau }^2\stackrel{~}{R}^4}{3}}\mathrm{sin}^2(x).`$ (31)
where the linear charge density $`\tau `$ has been rescaled such that $`\stackrel{~}{\tau }=\sigma \tau `$. For a fixed $`\tau `$, this polarizability shows a maximum at $`x=\pi /2`$ for a chain with length equal to half the circumference of the colloid and vanishes for $`x=\pi `$, when a chain has a full circumference. Indeed, this behavior predicted by theory is very close to in the computer simulation results in the inset of Fig. 4, where we plot $`\alpha `$ for small fields for a colloid with fixed radius $`\stackrel{~}{R}_0=5`$ and $`\stackrel{~}{R}=6.3`$ and monomer charges $`z=1`$ and $`z=2`$.

In the cases where the complex contains a long chain $`x\pi `$, the polarizability Eq. (31) loses its validity. Note that in this case, the chain is wrapped around the sphere more than one time and one expects a small or vanishing dipole moment. Because the monomers tend to distribute themselves on average more or less homogeneously throughout the surface of the sphere, one could expect the response of the PE-colloid complex to electric fields to become similar to the response of a neutral conducting sphere, which has a dimensionless polarizability given by (see. e.g., Jackson )

$$\alpha _{cs}=\frac{\stackrel{~}{R}_{cs}^3}{\stackrel{~}{\mathrm{}}_\mathrm{B}}$$
(32)
where $`R_{cs}`$ is the radius of the sphere and $`\stackrel{~}{\mathrm{}}_\mathrm{B}=\mathrm{}_\mathrm{B}/\sigma `$. Not surprisingly, in the limit of very large chains $`x\pi `$ this latter result is recovered, as shown in Fig. 4. For this comparison we have chosen $`\stackrel{~}{R}_{cs}=6.1`$ for the effective sphere radius. Note that the simulation results for long chains are independent of the linear charge density in agreement with Eq. (32).

Let us now discuss possible effects of an increasing intrinsic stiffness of the chain. For short chains we observe an increasing polarizability if the harmonic coupling is strong enough to decrease the curvature of the chain around the spherical macroion meaning that the bending energy reaches values of the order of the Coulomb energy..

The center of charge of the PE is less close to the colloid center and the effective dipole length increases. As an upper limit the maximal dipole moment is then given by Eq. (3) inserting $`d=R`$, with $`R`$ effective complex radius. However, for the case, where the bending energy comes close to the Coulomb energy, we observe that the chain decouple easily from the colloid and no bound complex is formed.

More interesting is the behavior for long chains. For long chains with a large bending energy and no electrical field, so called one-tail or two-tail configurations sets inWallin:langmuir:96 ; Kunze:prl:00 ; Jonsson:jcp:01:2 ; Chodanowski:jcp:01 ; akinchina:macro:02 . Here part of the PE is still adsorbed on the colloid while one or two rigid parts are stretched away from the macroion to lower the bending energy and so minimize the total energy. In an electrical field the one tail configuration is obviously promoted due to the strong dipolar interaction with the external field, see Fig. 5 for a simulation snapshot. We make the following observation in our simulation: if the chain is fully adsorbed on the colloid the polarizability is still given by Eq. (32) independent of the higher chain stiffness, only the effective complex radius increases slightly due to a less tight wrapping around the colloid. But for a sufficiently strong chain rigidity a small external electrical field can now pull a part of the chain in direction of the chain to lower the bending and dipole energy and a dipolar one tail configuration is formed. Two examples of the dipole moment are shown in Fig. 3 (c) for $`x=8.20`$, $`\beta k_{\mathrm{ang}}=4.0`$ and $`\beta k_{\mathrm{ang}}=5.0`$. For small fields the chain is fully adsorbed and the polarizability is the same as for the $`\beta k_{\mathrm{ang}}=0`$ case. Then the increased stiffness leads to a continuous dewrapping in the one-tail configuration and the polarizability increases dramatically due to formed dipole. Further increasing of the electrical field lengthens the tail and eventually decoils the chain from the colloid. The longer the tail, the larger is the dipole moment and the polarizability increases with growing field until complete desorption is accomplished. A snapshot for an one-tail complex in an electrical field $`E`$ is shown in Fig. 5.

Finally, adding salt obviously increases the polarizability as the range and strength of the Coulomb attraction between PE and the colloid is screened and the effective complex radius grows. We take the presence of salt into account by using a Debye-Hückel potential between the monomers (and ignoring any polarizability due to the salt), going up to a salt concentration of $`c_s1.0\mathrm{M}`$. We observe that Eq. (31) for short chains and Eq. (32) for long chains still hold as long a stable complex is formed but with a slightly larger effective radius $`R`$ or $`R_{cs}`$, respectively.

## IV Effective interaction between two complexes

We now turn to the interaction between two complexes at distance $`r`$. The effective force acting on the center of one colloid in the simulation is calculated as follows: consider two spherical colloids with radius $`R_0`$ and center-to-center distance $`r`$, which means that they have a surface-to-surface distance of $`s=r2R_0`$. The energy of one colloid in presence of one monomer at distance $`r^m`$ is the sum of Coulomb attraction and short-ranged LJ-repulsion

$$V_{\mathrm{mon}}(r^m)=V_\mathrm{C}(r^m,Z,z)+V_{\mathrm{LJ}}^m(r^m).$$
(33)
After a sufficiently long equilibration time, the force $`F_m`$ of all monomers acting on one of the colloids is measured by performing the statistical average

$$F^m(r)=\underset{i=1}{\overset{M}{}}\underset{j=1}{\overset{N}{}}_rV_{\mathrm{mon}}(r_{ij}^m),$$
(34)
where the sum in $`i`$ goes over all $`M`$ PE-chains and the sum in $`j`$ considers all $`N`$ monomers of each chain. $`r_{ij}^m`$ is the distance of monomer $`j`$ from the $`i`$th PE-chain to the center of the considered colloid. The brackets in Eq. (34) denote ensemble statistical average. We obtain the total force between the colloids in distance $`r`$ by adding the direct repulsive Coulomb force between the colloidal particles, viz. $`Z^2e^2/4\pi ϵ_0ϵ_rr^2`$. The total force can be then divided into two contributions,

$$F(r)=F_\mathrm{C}(r)+F_{\mathrm{LJ}}(r).$$
(35)
where

$$F_\mathrm{C}(r)=\frac{Z^2e^2}{4\pi ϵr^2}+\underset{i=1}{\overset{M}{}}\underset{j=1}{\overset{N}{}}_rV_\mathrm{C}(r_{ij}^m,Z,z)$$
(36)
is the Coulomb force due to the electrostatic attraction of all monomers and the electrostatic repulsion of the second colloid and

$$F_{\mathrm{LJ}}(r)=\underset{i=1}{\overset{M}{}}\underset{j=1}{\overset{N}{}}_rV_{\mathrm{LJ}}(r_{ij}^m)$$
(37)
resulting from the excluded volume interaction of the monomers through the aforementioned Lennard-Jones potential. Since this force is essentially a hard-core exclusion force, one can consider this as describing the interaction due to gain and loss of entropy. For this reason we call it entropic force.

Based on the previous discussion on the polarizability of a single complex, one can essentially expect two distinct regimes for the interaction between two equal symmetric complexes, viz. when the chains are short and when the chains are long. Fig. 6 summarizes our results, where the dimensionless force $`F^{}=\beta \sigma F`$ is plotted for systematical increase of $`x`$ and $`z=1`$ as a function of $`s`$, the surface-to-surface distance. Negative forces mean attraction while positive forces mean repulsion. See Fig. 7 for some typical simulation snapshots. Notice that for short chains, a long-range attractive tail is present. This is consistent, as we will demonstrate, with a dipolar interaction between the complexes. For longer chains, this long range tail disappears, and only a strong short-range attraction (also present for shorter chains) survives. In the limit of very long chains, only a repulsive steric interaction is present. We discuss these results in more detail in the following.

### IV.1 Short chains

In the previous section we showed that the complexes with short chains respond like permanent dipoles to electric fields. When interacting with each other, it is reasonable to expect that in such case a dipole-dipole interaction shows up, at least at large separations between complexes. One way of estimating this long-range tail is by looking at the interaction between two fluctuating permanent dipoles $`P=Zed`$ with length $`d`$ as given by Eq. (29) expressed through the so called Keesom energy Keesom

$`\beta v(r)={\displaystyle \frac{1}{3}}{\displaystyle \frac{Z^4\stackrel{~}{l}_\mathrm{B}^2\stackrel{~}{d}^4}{\stackrel{~}{r}^6}}.`$ (38)
After some algebra one obtains for the interaction energy between two PE-colloid complexes with $`0x\pi `$

$$\beta v(r)=\frac{16\stackrel{~}{l}_\mathrm{B}^2\stackrel{~}{\tau }^4\stackrel{~}{R}^8}{3\stackrel{~}{r}^6}\mathrm{sin}^4(x).$$
(39)
where $`r`$ is the distance between the dipole and the polarizable object. Accordingly, the attractive force acting on the polarizable object is

$$F^{}(r)=\frac{32\stackrel{~}{l}_\mathrm{B}^2\stackrel{~}{\tau }^4\stackrel{~}{R}^8}{\stackrel{~}{r}^7}\mathrm{sin}^4(x).$$
(40)
We easily see that the electrostatic interaction has a maximum of strength for a length $`x=\pi /2`$ according to the behavior of the polarizability of one isolated maximum. Another remarkable feature is the strong dependence on the complex radius which goes with the eighth power for a fixed $`x`$. A comparison of expression (40) with the long distance tail of the force between the complexes is done in Fig. 8 for different chain lengths and charge densities, leading as expected to a nice agreement. As theoretically predicted the simulations show a maximal dipole interaction for a length $`x\pi /2`$.

In order to obtain some insight into the conformational properties of the interacting complexes we introduce the order parameter

$`\varphi ={\displaystyle \frac{\stackrel{}{P}_1\stackrel{}{P}_2}{|\stackrel{}{P}_1||\stackrel{}{P}_2|}},`$ (41)
which is the normalized dot product between the two dipole moments of each complex. For a dipole-dipole interaction $`1\varphi 1`$ should be positive as both dipoles show in the same direction. Negative values of $`\varphi `$ mean that the dipoles are on average pointing in opposite directions. By studying the average distance between the center of charge of the chains in our simulations, we found that every time $`\varphi `$ becomes negative the monomers accumulate between the colloids, meaning that each dipole moment points in direction of the other complex in average.

Fig. 9 shows $`\varphi `$ as a function of separation for different chain lengths with $`z=1`$ at fixed complex radius. As expected, for short chains and large distances, $`\varphi `$ is positive: the dipoles of the two complexes basically point in the same direction and produce the dipole-dipole interaction as discussed above. Note that the largest values for $`\varphi `$ are obtained for complexes with chains with $`x=1.59`$, a value close to $`x=\pi /2`$ where the polarizability is maximal. Typical configurations in the dipole-dipole regime are shown in Fig. 7 (a) and (c) where the order parameter $`\varphi `$ has positive values. A relatively sharp transition from positive to negative values of $`\varphi `$ is observed for distances $`\stackrel{~}{s}4`$ for all values of $`x`$.

For small distances, $`\varphi `$ becomes negative for all systems studied. As mentioned before, this means that the centers of charge of the chains are located somewhere between the colloids, something that turns out to be always true as $`\stackrel{~}{s}4`$. This can also be seen in snapshots for close distances of the complexes as for instance in Figs. 7(b) and (d).

In order to obtain a better understanding of the small distance behavior of the force for complexes with short chains, Fig. 6 (a), consider the toy model depicted in Fig. 10. Here the chains are modeled as hard spheres with effective diameter $`a`$. Each sphere sticks to one colloid and can only move on the surface of the macro sphere with radius $`R_0`$. One small sphere belonging to one colloid can not penetrate into the other complex, and the center-to-center distance between the colloids is $`r`$. In this case, the effective complex radius is $`R=R_0+a/2`$.

As previously shown, complexes with short chains behave like rigid dipoles with length $`d`$ which is dependent of the chain contour length $`l`$. Hence, in our toy model the complex has a dipole moment in direction from the center of the colloid to the center of the small sphere with an effective length $`d`$ and charge $`Z`$. For distances $`r>2(R_0+a)`$ this model shows a simple dipole-dipole attraction, whereas for smaller distances the dipole-dipole attraction is modified by the restricted number of available configurations.

One can find the force between the complexes for this toy model by numerically solving the partition sum and calculating the free energy as a function of the distance $`r`$. The results for a chain length $`x=0.79`$ is plotted in Fig. 11 together with the corresponding simulation data. According to the results from the previous section we use $`\stackrel{~}{d}=6.3`$. We use the diameter of the small spheres $`a`$ as a fit parameter, which should in any case be of the order of the monomer size. This parameter does not affect the dipole-dipole interaction, being only important when the deviations from the pure dipole-dipole interaction sets in. For $`x=0.79`$ and $`z=1`$ we used $`\stackrel{~}{a}=3.6`$. This model leads to a qualitative agreement for the short range behavior of the force, as depicted in Fig. 11: while the scale of the force is larger for the toy model, the minima and maxima are located at approximately the right distances. In other words, this means that the behavior observed for the force at small distances and for small chains (a force with two minima) is at least partially explained by the restriction of the number of available configurations of a system that is still essentially composed by two interacting dipoles.

It is also interesting to study the behavior of the order parameter $`\varphi `$ of our toy model solved for the length $`x=0.79`$ and $`z=1`$ also plotted in Fig. 9. The qualitative behavior in dependence of the distance is quite the same as in the simulation. At $`\stackrel{~}{s}4.5`$ the dipole-dipole regime breaks down and $`\varphi `$ descends to negative values for closer distances $`s`$. The negative value of $`\varphi `$ means that in our toy model both small spheres are located mainly between the macroions. One concludes that due to the excluded volume interaction of the small sphere/chain with the macrosphere the dipole-dipole interaction is disturbed and the the spheres/chains locate themselves between the macroions, contrary to what happens in the dipole-dipole interaction regime.

### IV.2 Long chains

Increasing the chain length we observe a deep short ranged attraction as plotted in Fig. 6 (b) which is in agreement with previous studiesAkesson:jcp:89 ; Granfeldt:jpc:91 ; Podgornik:jcp:95 . The depth of attraction initially grows with increasing chain length while the range of attraction shrinks. Further increasing of the chain length leads to a pure repulsion of the complexes. The attraction is essentially of entropic origin, as the comparison between the Coulomb force $`F_\mathrm{C}`$ and the entropic force $`F_{\mathrm{LJ}}`$ as defined in Eq. (36) and (37) shown in Fig. 12 demonstrates: for $`x=3.27`$ (large chain) the entropic force clearly dominates over the Coulomb. For distances comparable to some monomer lengths the chain is able to gain entropy by bridging the two colloids with some parts of the chain, as seen for instance in snapshots Figs. 7(e) and (f). In agreement with the absence of the dipole-dipole interaction between the complexes, note that for chains with $`x>\pi `$, only zero or negative values of $`\varphi `$ are observed: at short enough distances, the chains bridge between the colloids, otherwise the complexes basically ignore each other and no long-range force is present.

Not surprisingly, for small distances the attraction of two long chains is indistinguishable from the behavior of one chain with the combined length of the two chains, as depicted in Fig. 13, where the force between two complexes with chains with $`x=4.10`$ is compared with the force between to colloids in the presence of only one chain with $`x=8.20`$. The force is the same for small distances $`\stackrel{~}{s}<5`$ where the entropic bridging regime is found. The linear long ranged attraction of the single chain system is due to an energetic bridging already observed and discussed in Refs. Podgornik:jcp:95  and Granfeldt:jpc:91 .

For complexes with very long chains only a pure repulsion is observable, see eg. $`x=32.79`$ in Fig. 6 (b). If the chain is long enough to cover the whole surface of the macroion no bridging is possible due to the electrostatic repulsion between the approaching chain and the shell of monomers around the macroion. A simple theoretical estimate for the critical length when pure repulsion occurs is obtained by equating the available surface of the spherical complex $`A=4\pi R^2`$ with the area $`A=l\sigma `$ of the covering chain with length $`l`$ and thickness $`\sigma `$, which yields

$`x_\mathrm{c}=2\pi R/\sigma .`$ (42)
We compared above estimate for two different complex radii $`R3.0`$ and $`R6.0`$ with simulation results and found $`x_\mathrm{c}15`$ and $`x_\mathrm{c}33`$ which is very close to the theoretical results $`x_\mathrm{c}=18.85`$ and $`x_\mathrm{c}=37.70`$. See Fig. 6 (b) for examples for the force between two complexes with a colloid radius $`\stackrel{~}{R}_0=5`$.

### IV.3 Effects of chain stiffness or salt

Increasing chain stiffness has an enormous influence on the interaction for all chain lengths. The mechanism of interaction changes completely as now the rigid chains try to bridge between the colloids to lower their bending energy which now is not negligible as compared to the electrostatic energy. Simulation results for increasing chains stiffness are shown in Fig. 14 for a chain length $`x=3.27`$. At a critical distance the chains bridge from one colloid to the other as shown in the snapshot in Fig. 7 (g). We checked that the isolated complex with this length and bonding parameters shows always a complete adsorption of the PE to the charged sphere and no one- or two-tail configurations. The functional behavior of the force is linear for a wide range of the distance. This is similar to the interaction of two colloids with only one chain, see Fig. 13 discussed in Ref. Podgornik:jcp:95  where the sharing of the chain was named energetic bridging as one chain is then able to neutralize both colloids and lower the electrostatic energy. In our similar case with two chains the bridging is due to lowering of the bending energy of the rigid chains. Adding salt shows no surprising behavior of the interactions for all chain length. The shape and qualitative behavior of the force remains the same for low salt concentration, only the magnitude of attraction decreases. As expected, the interaction of short chains is more affected by adding salt since the long-range attraction is due to electrostatic interaction which are now screened. Here differences already occur for a salt concentration of $`c_s0.05\mathrm{M}`$ and the long-ranged attraction vanishes completely for $`c_s0.2\mathrm{M}`$ (measured for $`x=1.59`$ and $`z=1`$). The interaction of long chains has entropic origin and remains unaffected till $`c_s`$ exceeds values of approximately $`0.1\mathrm{M}`$ for a chain length $`x=4.10`$ and $`z=1`$. For values of $`c_s1.0\mathrm{M}`$ still a weak attraction is observed.

## V Final remarks

In summary, we studied the polarizability and interaction of PE-colloid complexes for the case where the chain is fully adsorbed on the macroion. The polarizability is strong for small chains and small electrical fields and has a maximum for chain length comparable to the circumference of the colloid. It can theoretically be described in terms of a thermally fluctuating dipoles with an effective length which depends on the chain length. For chains longer than the circumference of the macroion the polarizability is of the order of the polarizability of a classical conducting sphere with radius of complex size. The interaction shows a van der Waals like attraction for short chains and a deep short ranged attraction for midsized chains. Exceeding a critical chain length $`x_c`$ the interaction is completely repulsive. One could in principle try to explain the strong short-range attraction seen in the simulations through the attractive interaction seen between equally charged walls in the presence of polyelectrolytesbo1  or counterionsandre  (using the Derjaguin approximation to correct for the spherical geometry). However, one should note that the Derjaguin approximation is only valid in the limit where the colloidal particle is much larger than the adsorbed chains, which is not the case in the simulations presented here.

One of the interesting conclusions that one can draw from this work concerns the stability of colloidal suspensions which are stabilized by adsorption of polyelectrolytes. While for chains which are very long compared to the size of the particles $`x>x_c`$ this is indeed an effective mechanism of stabilization (as shown in Fig. 6 for $`x=32.79`$, where the forces are always repulsive or zero), complexes with chains with a length comparable with the colloidal size exhibit a short range attraction due to the so-called bridging between the particles. However, for chains that are smaller than the colloid, a long-range attraction is present and one should expect such suspensions to behave like dipolar fluidsze-maria . This shows that the stabilization of colloidal suspensions by polyelectrolyte adsorption is strongly dependent on the chain size relative to the colloidal size: for long chains the suspensions are always stable (only repulsive forces between the particles), while for mid-sized and short chains there is attraction between the complexes and a salting-out can occur. Although our studies were essentially done for isolated, strongly charged and symmetric complexes these conclusions should hold in more realistic situations where the chains have some polydispersity and the complexes are at relatively high concentrations, since the only key point is the existence of the complexes.

###### Acknowledgements.

The authors thank H. Löwen and C. Likos for a critical reading of the manuscript. JD thanks O. Farago and M. Sabouri-Ghomi for useful discussions. This research was in part supported by the National Science Foundation under Grant No. PHY99-72246 and by the MRSEC program of the NSF under award no. DMR00-80034. JD acknowledges financial grant from the DAAD Doktorandenstipendium and support from the DFG under ”Schwerpunkt Polyelektrolyte”.


text:
# Development of a Momentum Determined Electron Beam in the 1 - 45 GeV Range

## 1 Introduction

BTeV is a new experiment being prepared at FNAL, USA . It is aimed at challenging the Standard Model explanation of CP-violation, mixing and rare decays in the b- and c-quark systems. To study final states containing photons, an electromagnetic calorimeter using lead tungstate (PbWO4) scintillating crystals will be used. The energy resolution of this type of calorimeter is expected to be better than 1% for photon (or electron) energies above 10 GeV. We need to measure the resolution with a beam able to span a wide range of electron energies and yet having a low contamination of hadrons and muons. The energy of each beam electron shouldbe known with a precision significantly less than 1%. An electron beam in the energy range of 1 to 45 GeV which satisfies the above requirements has been commissioned at the U70 accelerator at Protvino, Russia.

We determine the energy of each individual electron using a beam tagging system, since the natural energy spread of the beam is $``$ 3 % at 27 GeV. The tagging system consists of a spectrometer magnet and four drift chamber stations. In order to decrease multiple scattering, the beam was transported in vacuum. This system was able to measure the beam particle momentum with a precision of 0.13% at 45 GeV, where the contribution of multiple scattering is negligible. At 1 GeV a precision of momentum measurements was 2%, where multiple scattering dominated.

It is worth noting that, we measure the absolute value of the beam momentum to 1-2% accuracy, not as well as the above resolution. It is due to the accuracy of the spectrometer magnetic field measurements. For our studies of the electromagnetic calorimeter prototype we do not need to know the absolute value of the beam energy with a very high precision since the energy resolution does not strongly depend on energy.

The high intensity of the electron beam (up to $`1\times 10^6`$ per accelerator spill at 27 GeV) and low background provide a good environment to study crystal radiation hardness. The same beam channel was able to provide a high intensity (up to $`10^7`$ per accelerator spill) 40 GeV pion beam.

## 2 General beam setup

A method to obtain an electron beam from U70 proton beam is based on decays of neutral mesons (mainly $`\pi ^o`$-mesons) from the proton beam interactions on an internal carbon film target . Photons from $`\pi ^o`$-decays are converted to electrons in an additional target (Converter1) made of $``$3 mm (0.7X0) thickness Pb plate placed 6.6 m from the internal target. (see Fig.1). Charged hadrons from the internal target are swept away from the $`\gamma `$-quanta path by the U70 accelerator magnetic field and don’t enter the beam line. A small number of hadrons in the electron beam are produced by neutron interactions with Converter1. Electrons from Converter1 are guided by the accelerator magnetic field to the beam line entrance. The output electron beam momentum is defined by the radial position of the internal target. The Converter1 placement in the accelerator chamber allows to obtain more intense beams ($`10^6`$ electrons per $`10^{12}`$ protons) but reduces the available electron beam momentum range to 25-45 GeV.

A further decreasing of initial momenta of electrons was obtained using an oriented silicon crystal  (Converter2) which was placed before the analyzing magnet M5. The electron beam after Converter2 has a wide momentum spectrum due to Bremsstrahlung radiation. The fields of the magnetic elements are setup proportionally to a beam momentum. Finally we have electron beam with any required energy from 1 GeV up to 45 GeV. It usually took us about 15 minutes to tune the beam line elements for given energy.

## 3 Beam tagging system

The beam momentum spread was $`\mathrm{\Delta }`$p/p $``$ 3 % at 27 GeV and was too large to study the energy resolution of PbWO4 crystals. So we decided to install momentum tagging system to measure the momentum of each electron. It consisted of four drift chamber stations (DC) and a 4 meter long spectrometer magnet denoted M14 (see Fig. 2). The magnet deflected the beam in the horizontal plane by 55 mrad. The magnet current was adjustable in order to provide the same bending angle for all energies of the electron beam.

The X and Y positions of the charged particle were measured in each DC station with a pair of drift chambers in each view, which shared the same gas volume. Each chamber has a $`20\times 20`$cm2 sensitive area. The third station, DC3, has only a pair of chambers measuring the x coordinate. All together four DC stations consisted of fourteen drift chambers.

The internal structure of a pair of drift chambers is shown in Fig. 3.

Each drift cell is formed by a signal (sense) wire in the center, field wires at the edges of the cell and cathode planes perpendicular to the beam direction. The signal wires are separated by 2.4 cm corresponding to a maximum drift distance of 1.2 cm. The signal wires of the second chamber were shifted by 1.2 cm to resolve the left-right ambiguity. The distance between signal wires and cathode planes is 5 mm. The signal wires were made of gold plated tungsten (20 $`\mu m`$ diameter) and field wires, beryllium-copper alloy (100 $`\mu m`$ diameter). The cathode planes were made of graphite coated (5 $`\mu m`$) mylar (total thickness 25 $`\mu m`$). To complete the electrostatic shielding of the modules, aluminized mylar (25 $`\mu m`$ mylar and less then 1 $`\mu m`$ Al) was placed on the sides of the box.

Each chamber required two high voltages: the cathode voltage (HVC), and the voltage on the field wires (HVF) to make a uniform electric field along the cell. During the experiment all chambers were operated with HVC= -1.8 kV and HVF= -2.9 kV.

A mixture of argon (70%) and isobutane (30%) gas was used. The operating voltages gave a field gradient of 1 kV/cm in the main part of the drift space, which is enough to provide for a saturated drift velocity.

The design of the DC internal structure and operating voltages were the result of a compromise between predictions of a GARFIELD simulation for a constant drift velocity within the drift cell, track detection efficiency, and our requirement of minimum materials.

Assuming that the drift velocity is constant over the entire cell, we achieved the required track precision. The actual measured time distribution function for one of the drift chambers, $`t(x)`$, is shown in Fig. 4 where x was obtained from a track fit over the three other DC stations. It shows some non-uniformity, so the precision of the track reconstruction can be improved further by fitting the drift velocity as a function of x. The DC efficiency is shown in Fig. 5. We reach the $``$90% level over most of the cell. The drift time was measured by LeCroy 3377 TDC with a 1 ns/count accuracy.

## 4 Contamination of hadrons and muons in the electron beam

The fraction of electrons in the beam for various momenta were estimated in the following way. At the end of the beam line, after DC4 (see Fig.2), we place a box containing a 5$`\times `$5 matrix of lead tungstate scintillating crystals. Using information from the drift chambers, beam particles which hit within a $`3\times 3`$ region in the center of the crystal matrix have been selected. The crystals are square, 27 mm on each of the lateral side and 220 mm in length. For these events, the energy deposit in the entire calorimeter was measured.

Fig 6 shows the distribution of these measured energies for 10 GeV electron beam data. This is the worst case in terms of electron beam purity. We see clean muon and electron peaks at about $`0.3`$GeV and $`10`$GeV, respectively and the energy deposit from hadronic showers between them. The relatively large muon fraction was useful to monitor the stability of the calorimeter prototype properties.

The events with the energy deposit greater than 0.9 of MEAN value of the peak corresponding to the beam energy have been assigned to electrons. The rest of the events are background particles, muons and hadrons. The measured fractions of electrons in the beam for each beam energy are shown in Table 1. All fractions are determined to an absolute accuracy of 1%.

Note that by selecting events using drift chamber information, we rejected all charged particles which have momenta outside of the tagging station fiducial region. So, the obtained result does not reflect the total contamination of the hadrons and muons in the electron beam, which is estimated to be 25% more for 27 GeV.

## 5 Precision of the beam momentum measurement

In this section we estimate the accuracy of the beam momentum determination with our spectrometer. The design of the spectrometer was optimized for precision charged-particle tracking and momentum determination, as well as for precise position measurements of high energy electrons in the lead tungstate $`5\times 5`$ electromagnetic calorimeter prototype.

The momentum resolution $`\sigma _p/p`$ of the spectrometer equals the accuracy $`\sigma _\theta /\theta `$, where $`\theta `$ is the deflection angle in the analyzing a magnet. This angle is calculated from the linear combination of the 4 position measurements:

$$\theta \underset{i=1}{\overset{4}{}}b_ix_i+c_{survey}$$
(1)
where $`b_i`$ are the coefficients which depend on the distance of the chambers from the analyzing magnet center, $`x_i`$’s are transverse coordinates of the beam particle measured in the drift chambers, and $`c_{survey}`$ is a survey constant.

Two factors contribute to $`\sigma _\theta `$, the uncertainty in the $`\theta `$ measurements. The first one is a drift chamber resolution. The second is a multiple Coulomb scattering on materials in the beam line. The main contribution of Coulomb scattering to the $`\sigma _\theta `$ is given by materials of the DC2 and DC3 stations since they are near the magnet (see Fig.2).

If we assume that all the drift chambers have the same position resolution $`\sigma _x`$, then

$$\sigma _\theta ^2=\sigma _x^2\underset{i=1}{\overset{4}{}}b_i^2+\sigma _{\theta _{Coulomb}}^2$$
(2)
To define $`\sigma _\theta ^2`$ at different energies one needs to know the drift chamber position resolution and the mean multiple scattering angle. These values can be determined experimentally. We extrapolated the beam trajectories reconstructed by the upstream drift chambers (DC1 and DC2) and downstream drift chambers (DC3 and DC4) to the center of the analyzing magnet. Their lateral position (distance to the nominal beam position) should agree. We defined their difference as $`D_x`$, which can be calculated from another linear combination of the four x measurements of each beam particle and expressed in equation 3. The distribution of $`D_x`$ for a number of beam particles is shown in Fig.7.

$$D_x=\underset{i=1}{\overset{4}{}}a_ix_i$$
(3)
where $`a_i`$ are the coefficients which depend on the distance of the chambers from the analyzing magnet and $`x_i`$ are transverse position of the beam particle measured in the drift chambers. We adjusted the maximum drift time so that the width of the $`D_x`$ distribution is the narrowest. The quantity of the maximum drift time gives us the drift velocity.

The width of $`D_x`$ distribution is related to the resolution of the chamber stations, $`\sigma _x`$, and Coulomb multiple scattering effects by

$$\sigma _{D_x}^2=\sigma _x^2\underset{i=1}{\overset{4}{}}a_i^2+\sigma _{\theta _{Coulomb}}^2Z_{eff}^2$$
(4)
$$\sigma _{\theta _{Coulomb}}^2Z_{eff}^2=\left(\frac{E_0}{E}\right)^2(t_2z_2^2+t_3z_3^2)=\left(\frac{E_0}{E}\right)^2t\frac{t_2z_2^2+t_3z_3^2}{t_2+t_3},$$
(5)
where $`t_2`$ and $`t_3`$ are the relative material thickness around the drift chambers DC2 and DC3 in radiation length units ($`x_i/X_0`$), $`t`$ is the full thickness, $`t=t_2+t_3`$, $`z_i`$ is the distance from the drift chamber to the center of the magnet, E is an electron energy, $`E_0`$ is equal to 13.6 MeV. $`Z_{eff}`$ is the effective distance from the center of the magnet to the scattering center given by

$$\frac{t_2z_2^2+t_3z_3^2}{t_2+t_3}=Z_{eff}^2\frac{z_2^2+z_3^2}{2}(3.3m)^2,$$
(6)
since $`t_2t_3`$. The equation (4) can be rewritten in the following way

$$\sigma _{D_x}^2=S+\frac{C}{E^2},$$
(7)
emphasizing the difference in the beam energy dependence of the two terms. We see that $`\sigma _{D_x}^2`$ is a linear function of $`1/E^2`$. We have the measurements of $`\sigma _{D_x}^2`$ for a set of energies. Fitting these data by a straight line we have found that

$$\sigma _{D_x}^2=0.219+\frac{14.22}{E^2}$$

Therefore the position resolution of the DC station assuming that all the chambers have the same resolution is as follows:

$$\sigma _x^2=\frac{S}{_{i=1}^4a_i^2}$$
(8)
$$\sigma _{\theta _{Coulomb}}^2=\frac{C}{Z_{eff}^2}\frac{1}{E^2}$$
(9)
From (8) we found $`\sigma _x`$ = 0.16 mm, which corresponds to a single chamber resolution to be 160\*$`\sqrt{2}`$. When we put (8) and (9) in equation (2), we obtain

$$\sigma _\theta ^2=\frac{S}{_{i=1}^4a_i^2}\underset{i=1}{\overset{4}{}}b_i^2+\frac{C}{Z_{eff}^2}\frac{1}{E^2}$$
(10)
The results of the calculations using (10) are given in column 4 of the Table 2 as the measured values for a beam momentum resolution. The last column of the same table shows the measured by our spectrometer beam momentum spread ($`\sigma _p^{}`$/p) in %, where $`\sigma _p^{}`$ represents FWHM/2.35 of the main peak since the momentum distribution is non-Gaussian.

The geometry of this beam line was reproduced in a GEANT Monte Carlo simulation taking into account the real materials distribution. The Moliere theory, corrected for finite angle scattering, was used to calculate the effect of multiple Coulomb scattering on the charged particle trajectory. The position resolution of each drift chamber station was taken as a Gaussian distribution with $`\sigma _x=\sigma _y=0.16`$ mm. The momentum resolution was reconstructed using the same cuts as the real data. The results are presented in Table 2. Where, $`\sigma _p/p`$ is the relative error of the electron momentum. $`\sigma _x`$ and $`\sigma _p`$ are the r.m.s. of the Gaussian fit of the corresponding distribution.

The dependence of $`\sigma _{D_x}`$ on energy was also simulated by GEANT. The results are shown in the Fig. 8. Solid line represents Monte Carlo simulation, filled squares real measurements. Estimated errors of the experimental data are inside the markers. There is a good agreement between the simulation data and the real measurements which are shown in Table 2 and Fig.8. It proves the validity of our drift chamber resolution determination described above.

## 6 Conclusion

The experience of long-term operation of a modified beam line for electrons with energies in the range of 1 to 45 GeV described in this paper shows that this technique significantly expands the possibilities to study precise energy and coordinate resolutions of scintillating crystals. Independent of the momentum spread of the electron beam at the level of 1 to 5% at energies from 45 down to 1 GeV, the momentum tagging station gives a beam momentum resolution from 0.13 to 2% in the same energy range. The precision is limited by drift chamber spatial resolution and multiple Coulomb scattering on a material in the beam line. GEANT Monte Carlo simulations of the resolution agree very well with the experimental results.

An opportunity to switch the beam line from electrons to high energy pions with high intensities (up to 106 e- and 10$`{}_{}{}^{7}\pi _{}^{}`$ per spill) allows the study radiation hardness properties of scintillating crystals both for electrons and hadrons with moderate dose rates of up to 100 rad/hour. These dose rates are similar to the ones that will be in BTeV at Fermilab and in CMS at CERN. Integrated doses up to several krad can be accumulated in this setup in a relatively short time.

## 7 Acknowledgments

We would like to thank the IHEP management for providing us a beam line and accelerator time for our testbeam studies. Special thanks to Fermilab for providing equipment for data acquisition. This work was partially supported by the U. S. National Science Foundation and the Department of Energy.