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# GRB Explosion in a Galactic Supershell : GRB 971214aafootnote aThis talk is originally published in ApJ Letters, 530, 9

## 1 Motivation

Gamma ray bursts (hereafter GRBs), located at cosmological distances, form a group of the most luminous objects in the Universe. A number of GRBs were observed with their host galaxies, of which intensive spectroscopic and imaging observations have been performed using the Hubble Space Telescope and the Keck telescopes.

GRB971214 is one of such objects with a very high redshift $`z>3`$ and also is worth a particular attention in following points.

Firstly, even after the optical transient region had faded away, we can marginally detect a bright spot in the HST image, and the continuum and emission line fluxes from this spot overwhelm those from the remaining part of the host galaxy. Secondly, the ultraviolet spectrum of GRB971214 illustrated in Figure 7.1 shows a flat UV continuum which is often found in star forming galaxies. In addition, the Ly$`\alpha `$ emission line has a black absorption trough in the red part of the emission peak. These facts imply that the UV spectrum is formed in a star forming region which is surrounded by a thick and expanding medium of neutral hydrogens. We note that the location of the GRB afterglow coincides with the star forming region or the bright spot, which leads to the proposal that the GRB occurs in a star forming region, and in this Letter we deduce the physical environment of the GRB from its spectrum.

The P-Cygni type Ly$`\alpha `$ emission in the spectrum of primeval galaxies has been often attributed to an absorption effect by a galaxy not associated with the primeval galaxy but intervening accidentally in the line of sight. It has been regarded as a damped Ly$`\alpha `$ absorption that occurs in the vicinity of the source galaxy. In order to check this possibility, we calculate the probability for observing an intervening galaxy in front of the GRB host galaxy, which is none other than the optical depth for seeing a galaxy between the GRB host galaxy at $`z=3.425`$ and the place that corresponds to $`v_{\mathrm{exp}}`$ in the Hubble’s expansion law. The optical depth is simply expressed by

$$\tau =n_g(1+z)^3\sigma L,$$
(1)
where the comoving volume number density of normal galaxies at $`z=0`$, $`n_g0.02h^3\mathrm{Mpc}^3`$ (Im 1995), and the path length $`L`$ is estimated to be $`L=v_{\mathrm{exp}}/H`$ with $`H`$ being the Hubble constant at the redshift and given by

$$H=H_0[\mathrm{\Omega }_M(1+z)^3+\mathrm{\Omega }_\mathrm{\Lambda }]^{1/2},$$
(2)
where the cosmological density parameters are $`\mathrm{\Omega }_M=8\pi G\rho _0/3H_0^2`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=\mathrm{\Lambda }/3H_0^2`$, and the Hubble parameter $`H_0=65\mathrm{k}\mathrm{m}\mathrm{s}^1\mathrm{Mpc}^1`$. Here, the cross section is given by $`\sigma =\pi (r_{10}10h^1\mathrm{kpc})^2`$, where $`r_{10}`$ is the typical galaxy size in units of $`10\mathrm{k}\mathrm{p}\mathrm{c}`$. A direct substitution yields the optical depth $`\tau =0.0023r_{10}^2`$ for $`\mathrm{\Omega }_M=1/3`$ and $`\mathrm{\Omega }_\mathrm{\Lambda }=2/3`$, and $`\tau =0.0025r_{10}^2`$ for $`\mathrm{\Omega }_M=0.3`$ and $`\mathrm{\Omega }_\mathrm{\Lambda }=0`$. This indicates that if the average size of galaxies at $`z3`$ is not large, then it is highly improbable that the damped absorption in the spectrum of host galaxy of GRB971214 is formed by a galaxy intervening accidentally.

This leaves us to consider an alternative hypothesis, according to which the P-Cygni type profile of Ly$`\alpha `$ is formed by the the expanding supershell that surrounds the star forming region in GRB971214 and is the remnant of the GRB precedent to GRB971214. In order to check this possibility, we now calculate a number of GRB event in a galaxy at $`z3.4`$. Assuming the supernova rate is proportional to the star-forming rate, Sadat et al. (1998) calculated the supernova rate at $`z3.4`$, $`\mathrm{\Gamma }_{SN}0.011\times 10^6h_{65}^3\mathrm{SNeMyr}^1\mathrm{Mpc}^3`$, where $`H_0=65h_{65}\mathrm{km}\mathrm{s}^1\mathrm{Mpc}^1`$. Accepting the concept that the GRB rate traces the massive star formation rate, Woods & Loeb (1998) showed $`\mathrm{\Gamma }_{GRB}10^6\mathrm{\Gamma }_{SN}`$, where $`\mathrm{\Omega }_M=0.3`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=0.7`$, and $`H_0=65h_{65}\mathrm{km}\mathrm{s}^1\mathrm{Mpc}^1`$. Therefore, $`\mathrm{\Gamma }_{GRB}(z3.4)0.011h_{65}^3\mathrm{Myr}^1\mathrm{Mpc}^3`$. Adopting the number density of galaxies at $`2.0<z<3.5`$, $`\mathrm{\Phi }^{}=1.76\times 10^3h_{65}^3\mathrm{Mpc}^3`$ (Pozzetti et al. 1998), we can get the GRB rate per a galaxy at $`z3.4`$, $`\mathrm{\Gamma }_{GRB}6\mathrm{M}\mathrm{y}\mathrm{r}^1`$. Therefore, the number of GRB events per a galaxy during $`10^4\mathrm{yrs}`$ is $`N_{GRB}=0.06`$. Moreover, the beaming factor, if exists, can increase the event rate by another factor of ten to hundred and the number of GRB events per a galaxy during $`10^4\mathrm{yrs}`$ is $`N_{GRB}0.66`$, which makes our supershell hypothesis more probable and alternative suggestion.

In this talk, we adopt the hypothesis of GRB-driven supershell and perform a profile fitting analysis to derive physical parameters characterizing the expanding supershell of neutral hydrogens surrounding the star forming region of the GRB host galaxy.

## 2 Images and Spectrum of GRB971214

GRB971214 was detected at 9 UT, December 14, 1997 (Heise et al. 1997), and its optical counterpart twelve hours after the burst (Halpern et al. 1998). With a total fluence of $`1.09\times 10^5\mathrm{ergs}\mathrm{cm}^2`$ (Kippen et al. 1997) and the measured redshift of $`z=3.418`$ (Kulkarni et al. 1998), its energy release is estimated to be $`3\times 10^{53}\mathrm{ergs}`$ in $`\gamma `$-rays alone under the assumption of isotropic emission, $`\mathrm{\Omega }_0=0.3`$, and $`H_0=65\mathrm{k}\mathrm{m}\mathrm{s}^1\mathrm{Mpc}^1`$.

In Figure 1 is shown its ultraviolet spectrum redshifted to the optical band and obtained by Kulkarni et al. (1998) using the Keck telescope. It is characterized by a flat UV continuum that is typically found in the spectra of star forming regions. It is also seen that the Ly$`\alpha `$ emission has a P-Cygni type profile, which is frequently observed in the astronomical objects near or far (Lee & Ahn 1998). Lee and Ahn (1998) proposed that the P-Cygni type Ly$`\alpha `$ line is formed when the Ly$`\alpha `$ photons emitted in the central super star-cluster are radiatively transferred in a HI supershell that are optically thick and expanding. Hence, we assume that the photon source is the H II region that may contain $`10^4`$ O stars. According to Marlowe et al.(1995), nearby starbursting dwarfs are inferred to contain a similar number of OB stars, when considering H$`\alpha `$ luminosity. So this can be thought to be neither entirely new nor extreme assumption for galaxies of higher redshifts. Furthermore, it appears less plausible that the Ly$`\alpha `$ emission arises from the medium ionized by shocks produced by supernovae or hypernovae. This is because the number density of the inner region is not sufficiently high to give the recombination time scale $`10^5`$ years.

## 3 Is the Photon Source Surrounded by the GRB Remnant?

### 3.1 Interpretation of the P-Cygni Absorption

In this work we will consider the shell hypothesis, and derive the physical properties of the expanding neutral medium from the observed Ly$`\alpha `$ absorption.

We assume a Gaussian profile for the unobscured Ly$`\alpha `$ emission and convolve it with a Voigt function with the center displaced by the expanding velocity that will be determined by the fitting procedure. In principle, the effect of the frequency redistribution by back-scatterings should be considered. However, we neglect this effect in this paper, because the S/N ratio and the resolution of the spectrum are not sufficiently good. For the continuum level, the blue part of Ly$`\alpha `$, which is more prone to extinction, is extrapolated from the red portion of the spectrum given by Kulkarni et al. (1998). They quote $`F_\nu =174(\nu /\nu _R)^\alpha `$ nJy with $`\alpha =0.7\pm 0.2`$, where $`F_\nu `$ is the spectral density at frequency $`\nu `$ and $`\nu _R=4.7\times 10^{14}`$ Hz, the central frequency of the R band.

We show the result in Figure 1, where the dotted line represents the best fit profile, the solid line the observed profile, and the horizontal solid line the continuum level. The best fit expansion velocity of the supershell relative to the H II region is determined to be $`v_{\mathrm{exp}}=1500\mathrm{km}\mathrm{s}^1`$, and the best fit line center optical depth $`\tau _0=6\times 10^6`$, which corresponds to $`N_{\mathrm{HI}}=10^{20}\mathrm{cm}^2`$. The best fit Ly$`\alpha `$ profile has the width of $`\sigma =5\mathrm{\AA }`$ and the line center flux $`f(\lambda =5280.8\mathrm{\AA })=0.675\mu `$Jy, which gives the unobscured flux to be $`9.1\times 10^{18}\mathrm{erg}\mathrm{cm}^2\mathrm{s}^1`$ and the systemic redshift $`z=3.425`$.

Assuming a standard Friedman cosmology with $`H_0=65\mathrm{km}\mathrm{s}^1\mathrm{Mpc}^1`$ and $`\mathrm{\Omega }_0=0.3`$, the luminosity distance $`d_L=9.7\times 10^{28}\mathrm{cm}`$. Considering the Galactic extinction, the unobscured Ly$`\alpha `$ flux is corrected to be $`F_{Ly\alpha }=(1.5\pm 0.7)\times 10^{17}\mathrm{ergcm}^2\mathrm{s}^1`$, where the observational error given by Kulkarni et al. (1998) is introduced. Therefore, for the assumed cosmology, the Ly$`\alpha `$ line luminosity $`L_{Ly\alpha }=(1.8\pm 0.8)\times 10^{42}\mathrm{erg}\mathrm{s}^1`$. If there is no internal extinction in the interior of the Ly$`\alpha `$ source, this corresponds to $`n_e=(1.4\pm 0.4)(\frac{L}{L_{Ly\alpha }})^{0.5}(\frac{R}{1\mathrm{k}\mathrm{p}\mathrm{c}})^{1.5}\mathrm{cm}^3`$ or $`n_e=(40\pm 10)(\frac{L}{L_{Ly\alpha }})^{0.5}(\frac{R}{100\mathrm{p}\mathrm{c}})^{1.5}\mathrm{cm}^3`$, of which the ionization can be maintained by $`10^4`$ O5 stars as the ionizing source.

From the Ly$`\alpha `$ luminosity, we can estimate the star-formation rate (Thompson, Djorgovski, & Trauger 1995) to be $`R_{SF}=(7\pm 3)\mathrm{M}_{}\mathrm{yr}^1`$, with both the internal and the Galactic extinction being corrected. This is consistent with the star forming rate given by Kulkarni et al. (1998) as a lower limit, $`R_{SF}=5.2\mathrm{M}_{}\mathrm{yr}^1`$ which was obtained from the rest-frame continuum luminosity at $`1,500\mathrm{\AA }`$.

### 3.2 Physical Configuration of the Supershell

We consider the dynamical evolutionary model of the supernova remnant to derive the physical quantities of the shell. According to Woltjer (1972), the supernova remnant has four evolutionary phases, that is, the free expansion phase, the Sedov-Taylor or adiabatic phase, the snowplow or radiative phase, and finally the merging or dissipation phase (see also Reynolds 1988).

According to Woltjer(1972), the radiative phase begins roughly when the expansion velocity of the shell becomes

$$v=300\left(\frac{n_1}{1\mathrm{c}\mathrm{m}^3}\right)^{2/17}\left(\frac{E}{10^{53}\mathrm{ergs}}\right)^{1/17}\mathrm{km}\mathrm{s}^1,$$
(3)
where $`n_1`$ is the number density of the ambient medium and $`E`$ is the initial explosion energy. Since the expansion velocity $`v=v_{\mathrm{exp}}=1500\mathrm{km}\mathrm{s}^1`$ of the supershell exceeds the velocity in the radiative phase by a large margin, we propose that the supershell is in the adiabatic phase, which is described by the Sedov solution.

According to the Sedov solution in a uniform medium of number density $`n_1`$ in which we have the relation $`n_1=3N/R`$,

$$R=0.92\left(\frac{E}{m_HN}\right)^{1/4}t^{1/2}\mathrm{cm},$$
(4)
$$v=0.37\left(\frac{E}{m_HN}\right)^{1/4}t^{1/2}\mathrm{cm}\mathrm{s}^1,$$
(5)
$$n_1=3.2\left(\frac{m_HN^5}{E}\right)^{1/4}t^{1/2}\mathrm{cm}^3,$$
(6)
where $`v`$ is the expansion velocity of the supershell, $`R`$ the size of the supershell, $`E`$ the initial explosion energy, $`N`$ the column density of the supershell, $`m_H`$ the hydrogen mass, and $`t`$ the age of the shell.

Using the values $`v=v_{\mathrm{exp}}=1500\mathrm{km}\mathrm{s}^1`$ and $`N=10^{20}\mathrm{cm}^2`$, we get

$$t=4.7\times 10^3\left(\frac{E_{53}}{N_{20}}\right)^{1/2}\mathrm{yrs},$$
(7)
$$R=18\left(\frac{E_{53}}{N_{20}}\right)^{1/2}\mathrm{pc},$$
(8)
$$n_1=5.4\left(\frac{N_{20}^3}{E_{53}}\right)^{1/2}\mathrm{cm}^3,$$
(9)
where $`N_{20}=N/10^{20}\mathrm{cm}^2`$ and $`E_{53}=E/10^{53}\mathrm{ergs}`$.

From these values we estimate the total kinetic energy of the expanding supershell given by $`E_k=2\pi R^2N_{\mathrm{HI}}m_Hv_{\mathrm{exp}}^2=7.3\times 10^{52}E_{53}\mathrm{ergs}`$. It is also noticeable that this kinetic energy can be comparable to those of the galactic supershell including those in Our Galaxy, NGC 4631, and M101 (Heiles 1979, Rand & van der Hulst 1993, Wang 1999). Furthermore, the P-Cygni Ly$`\alpha `$ lines of the primeval galaxies also show the similar energy scale. Thus, we propose that the supershell can be the remnant of a hypernova or a GRB that had exploded earlier than GRB971214.

## 4 Summary and Implications

We have studied on the formation of P-Cygni type Ly$`\alpha `$ in the spectrum of the host-galaxy of GRB971214, and found that there are at least three components in the system, i.e. the parsec scale remnant of GRB971214 itself, a giant H II region, and a supershell surrounding it.

The giant H II region from which Ly$`\alpha `$ emission originates is photoionized by a super stellar cluster whose total ionizing photons correspond to those emitted from about $`10^4`$ O5 stars. The existence of the P-Cygni type absorption plausibly implies that there exists a supershell surrounding the H II region. By a profile fitting procedure, we found out that the shell is expanding with a velocity of $`v_{\mathrm{exp}}=1500\mathrm{km}\mathrm{s}^1`$ and its neutral column density $`N_{\mathrm{HI}}=10^{20}\mathrm{cm}^2`$. We also revised the redshift of the Ly$`\alpha `$ emission source to be $`z=3.425`$, and its unobscured Ly$`\alpha `$ luminosity to be $`L_{Ly\alpha }=(1.8\pm 0.8)\times 10^{42}\mathrm{erg}\mathrm{s}^1`$, which gives a more reasonable star formation rate to be $`R_{SF}=(7\pm 3)\mathrm{M}_{}\mathrm{yr}^1`$.

We also applied the theory on the hydrodynamical evolution of supernova remnants to the supershell surrounding GRB971214. Assuming a reasonable scale of the initial explosion energy of the supershell, we propose that the supershell is at the adiabatic phase, with its radius $`R=18E_{53}^{1/2}\mathrm{pc}`$, its age $`t=4.7\times 10^3E_{53}^{1/2}\mathrm{yrs}`$, and the number density of the ambient medium $`n_1=5.4E_{53}^{1/2}\mathrm{cm}^3`$, where $`E_{53}=E/10^{53}\mathrm{ergs}`$. And we estimate the kinetic energy of the supershell to be $`E_k=7.3\times 10^{52}E_{53}\mathrm{ergs}`$.

Recently one of the most debated suggestions is the hypernova conjecture, according to which gamma-ray bursts occur in star forming regions. Our results strongly favor this model and more concrete evidence is expected as the sample of GRB spectra showing Ly$`\alpha `$ emission becomes statistically significant. If gamma-ray bursts occur in star-forming region, then we can expect the density of ambient media is very large and exceeds $`10100\mathrm{cm}^3`$. However, recent multi-wavelength analysis of selected gamma-ray burst afterglow by Panaitescu & Kumar (2001) have shown that the ambient density is as low as $`10^1`$ to $`10^3\mathrm{cm}^3`$, and perhaps even less. Scalo & Wheeler (2001) argued that low ambient density regions naturally exist in areas of active star formation as the interior of superbubbles. This idea had been already presented in Ahn (1998), where the observational evidence of pre-existing superbubble in the host galaxy of GRB971214.

## Acknowledgments

The author thanks to the members of the Local Organizing Committee for their efforts to provide a good opportunity. He is also grateful to Korea Institute for Advanced Study for the payment for the local expences.

## References


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# Chapter 1 Measurements of The CMB: Current Status and Future Prospects

## Chapter 1 Measurements of The CMB: Current Status and Future Prospects

### Abstract

The study of the Cosmic Microwave Background (CMB) is a rapidly maturing field. In remarkable advances in the past two years, experiments have begun to probe the detailed structure of the CMB angular spectrum thereby providing insight into the contents of the universe. We briefly review the BOOMERanG and DASI results with an emphasis on what the data tell us with only minimal cosmological assumptions. After a short discussion of a grand future for CMB physics, key features of the MAP satellite, now in orbit, are described. We also discuss how we anticipate MAP will advance the field beyond what we know now.

### 1. Introduction

This is a very exciting time for those studying the CMB. The decades of work that have gone into developing sophisticated technologies and observational techniques are beginning to pay off. A number of teams now have measured features in the CMB angular spectrum, measured its frequency spectrum, and have deduced cosmological parameters that are in rough accord with what one obtains with other methods based on entirely different physics.

The CMB is a particularly potent probe of cosmology because its characteristics may be computed to high accuracy and it may be measured to high accuracy. As long as the systematic errors associated with the experimental technique are small, the detected signal has direct cosmological import. Potentially confounding emissions from our galaxy and sources between us and the surface of last scattering are small. To first order, such “foregrounds” may be ignored at many angular scales and frequencies. To the extent the foregrounds do affect a result, they may be measured and subtracted: the CMB frequency spectrum is unique.

### 2. Current Status

The past two years have seen wonderful measurements of the CMB anisotropy. The first peak, the position and amplitude of which were known within the CMB community in the last millennium (e.g., ), has now been made manifestly apparent in high signal to noise maps by the BOOMERanG  and and MAXIMA teams . The location of this peak is a measure of the angular diameter of the sound horizon when the photons first decoupled from the primordial baryons. The sound horizon gives a physical length scale in the early universe which, from our vantage, is affected primarily by the geometry of space. In a flat geometry, its angular diameter is $`1/2^{}`$; in a closed geometry, it will appear larger and in an open geometry smaller (e.g.,). The location of the peak at $`l215`$, as shown in Figure 1, indicates that the geometry of the universe is parsimoniously described as flat.

This is a triumph for physical cosmology. The mechanisms leading to a peak have been known for over thirty years and detailed models of the shape predated all detections of the anisotropy. As the net matter density inferred from the distribution and velocities of galaxies is about 1/3 the critical density, there must be 2/3 the critical density in some new form of energy. This conclusion is independent, though similar, to that drawn from the supernovae results as discussed at this conference by Saul Perlmutter.

Many of the models that predicted the first peak also predict that there should be higher order peaks or “acoustic oscillations.” The second peak, at $`l400`$, is particularly sensitive to the baryon density. More baryons lead to more inertia in the primordial plasma, in turn leading to relatively more pronounced compression peaks ($`1^{\mathrm{st}}`$ and $`3^{\mathrm{ed}}`$) than rarefaction peaks ($`2^{\mathrm{nd}}`$ and $`4^{\mathrm{th}}`$). Though there were early indications from BOOMERanG that a second peak might be suppressed, a more complete analysis that included much more data showed evidence of it. Independently, the DASI experiment saw the drop off from the first peak and also showed evidence for the second peak. The data from these experiments, along with calibration and beam errors, is shown in Figures 2 & 3.

The significance of the detection of the second peak depends on one’s prior assumptions and analysis method. A combination of all the data by Wang, Tegmark, and Zaldarriaga shows clear evidence for it. A non-believer might point to the fact that $`\chi ^2/\nu `$ for a fit to a flat line for the $`l>400`$ data, is 23/11 for BOOMERanG (correlations not published) and is 8.66/4 for DASI (correlations included). In other words, random noise would produce the same fluctuations away from the $`l>400`$ mean in 5% of the cases for BOOMERanG (from an analysis with correlations ) and in 7% of the cases for DASI. The third peak is on less firm footing than the second.

Extracting cosmological parameters from the CMB anisotropy started soon after its discovery. The current CMB data give solutions for roughly three to four cosmological eigenparameters (e.g., ) with similar results arising from just the BOOMERanG data or from all data combined. An analysis of all data  gives $`\mathrm{\Omega }_bh^2=0.02_{0.01}^{+0.06}`$, $`\mathrm{\Omega }_mh^2=0.1_{0.06}^{+0.07}`$, $`\mathrm{\Omega }_\mathrm{\Lambda }=0.6_{0.55}^{+0.32}`$, $`n_s=0.93_{0.16}^{+0.75}`$ ( 2$`\sigma `$ ) though the errors are correlated. It is worth keeping in mind that the “lambda adiabatic CDM” model is assumed for all of the parameter extraction.

### 3. Future Prospects

The future of CMB observations is bright. The recent successes have given us just a glimpse of what may be learned. The MAP satellite, which is discussed in greater detail below, is in orbit and taking data. The Planck satellite, with higher resolution and greater sensitivity than MAP, is planned for a 2007 launch. The frontiers after the primary anisotropy is mapped out include measuring the polarization and, through the “secondary anisotropies,” the onset of cosmic structure formation. A host of balloon and ground based experiments are planned for making the many observations for which space is not necessary and for laying the groundwork for future space missions.

If the currently most favored class of models holds, the polarization in the CMB, through it dependence on gravity waves, will give us information about fundamental fields in the $`t<10^{20}`$s universe. It may possibly distinguish between such alternatives as inflation and a cyclic universe. As the observable signal is very small, and may be masked by foreground effects, a great deal of work is left to do. Already though, researchers are discussing a dedicated satellite (CMBPOL) for measuring the polarization.

### 4. MAP

The next large influx of CMB data is expected to come from the MAP satellite. The primary goal of MAP is to produce a high fidelity, polarization sensitive map of the full sky. MAP was successfully launched on June 30, 2001 at 3:46:46 from Kennedy Space Flight Center. The launch by Boeing was within 183 ms of the opening window! So far, the mission has proceeded as planned and the instrument performance is nominal.

Data from MAP will stand apart from previous data sets in a number of ways:

* MAP will produce all sky maps in five frequency bands with more than 45 times the sensitivity of COBE/DMR and 30 times the angular resolution.
* MAP’s maps, to a good approximation, will have the same relative temperature errors on large angular scales ($`>90^{}`$) as on small ones ($`<1^{}`$). To extract cosmological parameters, current experiments pin the $`C_l`$ spectrum at low $`l`$ to COBE.
* Systematic uncertainties will be controlled at new levels. Calibration and/or beam uncertainty dominate all current measurements and there may be lower level systematic errors of which we are not aware. MAP will be calibrated on the CMB dipole to better than 1% and the beams will be mapped in flight multiple times. Because of the long time spent in a very stable orbit, numerous other consistency and systematic checks are possible.
* True maps will be produced with small pixel-to-pixel correlations. The fidelity of a map to the underlying true flux distribution depends on the level of filtering in going from the time stream to the spatial map. To a very good approximation, MAP senses radiation from only the direction in which it is pointing and the reconstruction from the differential data to a map constrains artifacts at the sub-$`\mu `$K level. Only the slightest filter is applied. Up to an unknown single additive constant, what you see in the map will be what’s in the sky.

#### 4.1. Essential components of the design

MAP is a differential microwave radiometer. Table 1 gives the approximate characteristics of the instrument though the flight performance may differ slightly. The components of the MAP mission—receivers, optics, scan strategy, thermal design, and attitude control—all work together. Without any one of them, the mission would not achieve its goals. One guiding philosophy, however, is that a differential measurement with a symmetric instrument is highly desirable as discussed, for example, by Dicke (1968). The reason is that in such a system the receivers outputs are, to first order, insensitive to changes in the satellite temperature or other radiative properties.

MAP uses a pair of composite back-to-back offset shaped Gregorian telescopes that focus celestial radiation onto ten pairs of back-to-back corrugated feeds. The primary optical axes of the two telescopes are separated by $`141^{}`$. Separate feeds accept radiation in five frequency bands between 20 and 100 GHz. Two orthogonal polarizations are selected by an orthomode transducer at the base of each feed.

There are two keys to making large area maps with negligible pixel-to-pixel correlations: (a) stable receivers and (b) a highly interlocking scan strategy. One measure of the stability of the receivers is its “$`1/f`$” knee. This is the frequency at which the power spectral density (PSD) of the receiver output is double that of the value at a high frequency. Laboratory tests showed that the $`1/f`$ knee is $`<10`$mHz and that the PSD from 20 mHz to 3 kHz is white. The stability of the test setup limited the low frequency performance; the receivers will be more stable in space.

The receiver stability is due to a number of factors. Foremost is the design. MAP uses NRAO HEMT amplifiers in a correlation configuration with 2.5 kHz phase switching. Thus, the detector output is proportional to the difference in polarized flux at 2.5 kHz from two celestial pixels separated by $`141^{}`$. Second is the thermal stability. The passive thermal design combined with a constant Sun angle and an L2 orbit $`1.5\times 10^6`$ km from Earth results in a thermal drift rate measured in mK/hr, unattainable from any platform near Earth.

With the highly interlocking scan shown in Figure 5, the value in each pixel on the sky is referenced to that in hundreds of other pixels. As the cross-linking occurs on multiple time scales, there is a highly selective spatio-temporal filter that links the time ordered differential data to an all sky map. There are a number of proven algorithms for processing the data  that are used by the MAP team.

#### 4.2. Science from MAP

There is still a large gap between the models that are currently under consideration and the possible models that can describe the CMB. Despite the recent observational advances, the favored model of the late 1990’s is still the most favored model though our confidence in it has been considerably enhanced. Only with a map with negligible systematic artifacts can different models be tested. The following list is a sample of the anticipated science:

* CMB. MAP will measure the CMB angular spectrum to $`l1000`$ with a cosmic variance limit at $`l500`$, greatly extending COBE’s of $`l20`$. A simulation of the angular spectrum is shown in Figure 6. With the data one can test for Gaussanity, polarization, and the polarization-temperature cross-correlation. MAP can tell if there are significant isocurvature or tensor modes or if just six parameters describe the $`10^6`$ data points.
* Large scale correlations of other surveys with the CMB. Is there a SZ decrement in the supergalactic plane? Are there correlations with point sources due to “dark energy” or quintessence?.
* ISM. Is there significant emission from spinning dust?, Does a $`10^4`$K plasma describe all the free-free emission? Is dust naturally associated with free-free/Hα emission? What is the polarization of the ISM?
* Non-linear structures. MAP should detect the SZ effect in the largest ten or so clusters  and there should be a detectable lensing signal from a cross correlation with the Sloan Digital Sky Survey .
* Sources. MAP will give a full sky census of bright extragalactic sources. It will shed light on their emission properties between 30 and 100 GHz and will be sensitive to new classes of sources.
* Calibration. One of the largest systematic errors in many experiments is calibration. MAP will calibrate celestial sources to the Earth’s velocity through the CMB dipole. This enables the precise comparison between multiple cosmic probes.

### 5. Acknowledgments

Thank you for a wonderful, stimulating, and fun conference. It was great. This work was supported by the NSF and NASA. MAP is a collaboration between NASA (Chuck Bennett \[PI\], Gary Hinshaw, Al Kogut, & Ed Wollack), Princeton (Chris Barnes, Norm Jarosik, Michele Limon, Lyman Page, David Spergel & David Wilkinson), Chicago (Steve Meyer), UCLA (Ned Wright), UBC (Mark Halpern), and Brown (Greg Tucker). MAP’s success is the result of a dedicated and incredibly hard working spacecraft team at NASA/GSFC led by the Project Manager Liz Citrin. More information may be found at http://map.gsfc.nasa.gov


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# Atomic spectra in a helium bubble

## 1 Spectroscopy in liquid helium

Spectroscopic measurements of impurity atoms and molecules in superfluid helium have been attracting considerable interest in recent years. The repulsive force between an impurity and helium atoms induces a bubble around the impurity. This leads to a weak perturbation of helium atoms on the spectra of impurities. The line shifts and spectral shapes induced by the helium perturbation provide information on the properties of the bubble in the quantum liquid as well as the excited states of the impurity. Since the perturbation is weak, this method also provides a unique tool for spectroscopic measurements of atomic clusters at low temperature.

Because of its simplicity, perturbations on alkali-atom lines have been studied extensively. For cesium (Cs) atoms, there are two $`s`$-to-$`p`$ transitions, the $`D_1`$ ($`s_{1/2}p_{1/2}`$) and $`D_2`$ ($`s_{1/2}p_{3/2}`$) lines, both of which are blue-shifted and acquire widths in a helium bath. The shifts and widths of the two lines are different, and the $`D_2`$ line has a skewed shape suggesting a double-peak structure. These features were first analyzed with a collective vibration model of the helium bubble. That model reproduced average peak shifts, but gave line widths less than a half of observed ones. A more sophisticated analysis has been made treating the liquid helium environment by the Path-Integral Monte-Carlo method. However, the method is very costly in computer resources and is difficult to apply to more complex systems. We will show that a density functional theory (DFT) together with a statistical treatment of helium configurations provides a simple and quantitative description for the helium perturbations.

## 2 Application of DFT to impurity spectroscopy

### 2.1 DFT-plus-statistical description of liquid helium

The energy of liquid helium in the DFT is assumed to have the form, $`E=𝑑𝐫_0(𝐫)`$, where we adopt the Orsay-Paris functional,

$$_0(𝐫)=\frac{1}{2m}\left|\sqrt{\rho (𝐫)}\right|^2+\frac{1}{2}𝑑𝐫^{}\rho (𝐫)\rho (𝐫^{})V_{\mathrm{LJ}}(|𝐫𝐫^{}|)+\frac{c}{2}\rho (𝐫)\left(\overline{\rho }_𝐫\right)^{1+\gamma }.$$
(1)
Here, $`m`$ is the mass of a helium atom and $`\overline{\rho }_𝐫`$ is a coarse-grained density, and $`V_{\mathrm{LJ}}`$ is a screened Lennard-Jones potential.

The effect of the impurity was treated by including in Eq. (1) a potential interaction, $`V_\mathrm{I}(r)`$, between the helium atoms and the impurity,

$$(𝐫)=_0(𝐫)+V_\mathrm{I}(𝐫)\rho (𝐫).$$
(2)
We approximate the $`V_\mathrm{I}(𝐫)`$ as a contact interaction,

$$V_\mathrm{I}(𝐫)=\frac{2\pi a}{m_\mathrm{e}}\rho _\mathrm{e}(𝐫),$$
(3)
where $`m_e`$ is the electron mass and $`\rho _\mathrm{e}(𝐫)`$ is the electron density of the impurity which is calculated with the electronic DFT in Sec. 2.2. The scattering length, $`a`$, is determined from the observed low-energy electron-helium cross section.

Utilizing the energy functional, $`E[\rho ]=𝑑𝐫(𝐫)`$, we calculate the density profile of liquid helium, putting the impurity atom at the origin. Minimizing the grand potential at zero temperature, $`\mathrm{\Omega }E[\rho (𝐫)]\mu N`$, leads to a Hartree-type equation

$$\left[\frac{1}{2m}^2+U(𝐫)+V_\mathrm{I}(𝐫)\right]\sqrt{\rho (𝐫)}=\mu \sqrt{\rho (𝐫)}.$$
(4)
The equation is solved with the boundary condition that the density go to the bulk density $`\rho _0`$ at large $`r`$. Results indicate a sharp rise in the helium density at $`r6`$ Å. This corresponds to the bubble radius.

We use the $`\rho (𝐫)`$ computed above to generate an ensemble of configurations of helium atoms as follows. Take a large volume surrounding the alkali atom and denote it as $`V`$. This volume includes $`N`$ helium atoms on average, where $`N`$ is given by $`_V𝑑𝐫\rho (𝐫)=N`$. We randomly sample $`N`$ helium positions in $`V`$ according to the density distribution $`\rho (𝐫)`$. This sampling procedure gives probability distribution, $`w(𝐫_1,\mathrm{},𝐫_N)=\mathrm{\Pi }_{i=1}^N(\rho (𝐫_i)/N)`$.

### 2.2 Helium perturbation on spectra

Orbital wave functions of valence electrons in impurity, $`\psi (𝐫)`$, are calculated using DFT with Dirac wave functions and kinetic energy operator. We need accurate wave functions at large distances from the atom, which cannot be achieved with the traditional LDA functional due to the incorrect orbital eigenvalues and the incorrect asymptotic behavior of the potential. These problems are diminished with the gradient correction which was designed to produce the correct asymptotic behaviour of the potential.

We use first-order perturbation theory to evaluate the orbital shifts in the ensemble of helium configurations $`𝝉=(𝐫_1,\mathrm{},𝐫_N)`$. The same helium configuration is used for the ground state $`s_{1/2}`$ and excited states $`p_{1/2}`$ and $`p_{3/2}`$, following the Frank-Condon principle. For $`s_{1/2}`$ and $`p_{1/2}`$ states, the energy shifts of the valence electron is then calculated as $`\mathrm{\Delta }E^{(k)}(𝝉)=(2\pi a/m_\mathrm{e})_i|\psi ^{(k)}(𝐫_i)|^2`$, where $`k`$ stands for orbital quantum numbers $`(\mathrm{}j)`$ and either $`m`$ state may be taken. For $`p_{3/2}`$ states, the matrix elements depend on $`m`$ and we have to diagonalize a $`4\times 4`$ matrix to get the energy shifts. We then obtain two eigenenergies, each of which is doubly degenerate.

Each helium configuration produces an energy shift and possible splitting but the transitions remain sharp. The line broadening comes from the ensemble average over helium configurations. The line shape of the $`D_1`$ ($`s_{1/2}p_{1/2}`$) transition is given by

$$S_{D_1}(E)=_V𝑑𝝉w(𝝉)\delta \left(E\left(\mathrm{\Delta }E^{(p_{1/2})}(𝝉)\mathrm{\Delta }E^{(s_{1/2})}(𝝉)\right)\right),$$
(5)
where $`E`$ is a shift from the energy position of the free atom. For the $`D_2`$ ($`s_{1/2}p_{3/2}`$) transition, we have a similar expression but need to add the two eigenmodes.

To calculate line shapes of the Cs $`D`$ transitions in liquid helium, we evaluated Eq. (5) by sampling 100 000 helium configurations, generated according to the DFT density profiles. The calculated energy shifts are added to the observed $`D`$ lines of free Cs atom ($`\lambda =894.9`$ nm for $`D_1`$ and 852.7 nm for $`D_2`$). Then, the intensity is estimated by counting number of events in bins of wavelength $`\mathrm{\Delta }\lambda =0.1`$ nm. The obtained intensity spectra are shown in Fig. 1. The $`D_1`$ line can be well approximated by a single Gaussian, while the $`D_2`$ line has a double-peaked structure. The calculated line shifts and shapes agree with experimental observations.

## 3 Conclusion

We have developed a simple model to describe atomic spectra of impurities embedded in the superfluid helium. Various features in the atomic spectrum of Cs, including line shifts, broadening, and skewness, are nicely reproduced in our calculation without any adjustable parameters. The model is simple enough to apply to more complex chromophores such as molecules and clusters. Detailed analysis is found in our recent paper.


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# Conductivity Oscillations in Current-Induced Metastable States in Low-Doped Manganite Single Crystals

## Abstract

Deterministic oscillations of current-induced metastable resistivity in changing voltage have been detected in La0.82Ca0.18MnO3 single crystals. At low temperatures, below the Curie point, application of specific bias procedures switches the crystal into metastable resistivity state characterized by appearance of pronounced reproducible and random structures in the voltage dependence of the differential conductivity. In certain bias range equally spaced broad conductivity peaks have been observed. The oscillating conductivity has been tentatively ascribed to resonances in a quantum well within the double tunnel barrier of intrinsic weak-links associated with twin-like defect boundaries.

Transport properties of perovskite manganites are strongly influenced by external factors such as magnetic field, electric fields, hydrostatic pressure, electromagnetic irradiation, and transport current. Spectacular manifestations of electric current effects in perovskite manganites are abrupt, several orders of magnitude strong, current enforced resistivity jumps. The phenomena of resistivity switching in low-doped La1-xCaxMnO3 (LCMO) crystals at low temperatures can be seen as hall-mark of transitions into current-induced metastable resistivity states. The properties of metastable states depend primarily on the bias history of the sample. Metastable states are characterized by appearance of reproducible and random structures in the bias dependence of the differential conductivity. The conductivity has a pronounced random noise component, frequently of a non-Gaussian character. In this paper we report on deterministic periodic conductivity oscillations appearing in current-induced metastable state of La0.82Ca0.18MnO3 (LCMO) single crystal in zero applied magnetic field.

Single crystals of La0.82Ca0.18MnO3 were grown by floating zone technique, as described in details elsewhere. For transport measurements the as-grown sample has been cut into $`8\times 3\times 1.6`$ mm3 rectangular bars with the longest dimension parallel to $`<110>`$ crystalline direction. The differential resistance of the sample $`R_d=dV/dI`$ has been measured using a lock-in technique in a four-point contact arrangement.

Current bias procedures that were employed to create metastable resistivity states in our sample are illustrated in Fig. 1. The LCMO crystal is initially cooled to low temperatures well below the Curie temperature $`T_c`$ in zero applied magnetic field. Application of the bias current at this stage traces smooth, bell-shaped $`R_d(I)`$ characteristics shown with a dashed line. The characteristics is fully reversible, provided the bias current does not exceed some thresholds labelled (2) and (3). When the applied current exceeds a threshold value the resistance abruptly drops and the metastable resistivity state (MRS) is established. Upon subsequent current decrease to zero followed by an increase towards the negative threshold the distorted bell-like characteristics of the MRS is traced (dash-dotted line). The MRS $`R_d(I)`$ characteristics are fully reproducible provided the current does not exceed any of the threshold points. The shape of the MRS characteristics is very close to the one of the pristine state (dashed line), nevertheless, the MRS bell is slightly distorted and contains clearly visible structures, in particular at currents close to the thresholds. When the bias current applied in a direction opposite to that which triggered the preceding transition to the MRS exceeds the threshold value, in the case illustrated in Fig. 1 the threshold (3), sample resistance jumps more pronouncedly and the new metastable low resistivity state (LRS) is established. The resistance of the LRS, solid line in Fig. 1, is markedly different from previously observed pristine and MRS characteristics. Instead of the bell-shaped form we have a complex curve containing a rich peak structure, pronounced broad minimum at low bias, and a zero-bias anomaly in the form of a small local resistivity maximum at zero bias. The preceding MRS state can be restored by driving the bias current in the positive direction above the threshold (2). Otherwise, for all currents contained between (1) and (2) the sample remains in the LRS. For current ramp exceeding both thresholds a strong hysteretic behavior is observed. The resistivity seen at the positive-to-negative current direction follows the MRS characteristics, while the LRS characteristics is being traced upon current return from negative to positive direction.

Obviously, figure 1 illustrates just one example of many possible realizations of the metastable resistivity in our sample. Upon increasing the range of the current excursions above the threshold points (2) and (3), the LRS gradually evolves. The zero bias resistance decreases and conductivity maxima move towards higher voltages. Eventually, upon reaching certain high bias threshold the resistance abruptly jumps again and one more metastable state referred to as very low resistivity state (VLRS) is established. The general features of the LRS characteristics are preserved in the VLRS, in particular the resistivity minimum at zero bias and pronounced conductivity peaks. The VLRS is relatively stable and possesses a long-term memory of its resistivity. The memory survives even the thermal cycling to room temperature and maintaining the sample for few days at 300 K.

Fig. 2 shows the temperature evolution of the pristine and VLRS resistance during a slow warm-up from 77 K to room temperatures. The solid line was measured with a sample maintained previously only in the pristine state. The arrow indicates the Curie temperature established from the independent magnetization measurements. The Curie point coincides with the local resistance maximum and no significant hysteresis is observed between the cooling and heating run. The dash-dot line represents the resistance of a sample in which the VLRS has been enforced by current procedures at 77 K. The VLRS constitutes the lower limit of the observable evolution of the metastable resistivity and thus the area contained between solid and dot-dash lines in Fig. 2 represents the range of available metastable resistivity. The evolution of $`R_d(V)`$ characteristics with increasing range of the current sweep is illustrated in the inset to Fig. 2. Note that the resistance of all metastable states starts to converge slightly above $`T_c`$ at a temperature which can be associated with the Jahn-Teller transition.

Metastable resistivity states are characterized by stochastically fluctuating conductivity. However, we have found that the peak structure associated with the broad zero-bias conductivity maximum remains very reproducible, in particular when plotted as a function of the bias voltage rather than the current. We have previously suggested that the $`R_d(V)`$ structures can be associated with the tunnel character of the low temperature conductivity. Tunnel mechanism starts to dominate when metallic ferromagnetic percolation path becomes more and more interrupted by intrinsic tunnel weak-links. The peak structure likely reflects the shape of the density of states in the ferromagnetic areas coupled by the tunnel barrier, or in the barrier itself, as it will be discussed elsewhere. In this paper we concentrate on the phenomena of deterministic conductivity oscillations found in voltage dependence of the dynamic resistivity in a metastable states.

Fig. 3 illustrates the voltage dependence of the conductivity of current enforced MRS. At the bias close to the thresholds the conductivity has a ”noisy” character. However, the enlarged view of the encircled part of the characteristics, see inset, shows that the ”noise” constitutes in fact a series of equally spaced peaks. The peak structure is highly reproducible as demonstrated in Fig. 3 by coincidence of the peak positions in two records measured separately under an increasing and decreasing current. The peak voltages determined for the negative and positive branch of a $`R_d(V)`$ characteristics are plotted in Fig. 4 as a function of the peak number. The data in both directions are well fitted by the linear dependence with the same slope. Good linear fit proves that the observed oscillations are indeed periodic. From the slope of the linear fit we determine that the voltage periodicity of the conductivity oscillations in the MRS is $`\mathrm{\Delta }V=39\pm 1`$mV. The deterministic and periodic nature of the peak structure has been confirmed by the Fourier analysis. The Fourier spectrum shown in the inset was obtained by averaging several $`R_d(V)`$ recordings obtained during subsequent current sweeps. The spectrum exhibits a broad peak centered at the voltage corresponding to the period determined by fitting procedures.

At low temperatures, below the the metal-insulator transition the phase separated state becomes the stable ground state of the low-doped LCMO compound and the ferromagnetic phase forms percolating conducting paths. With decreasing temperature the volume of the ferromagnetic phase increases. However, as indicated by the resistivity upturn in Fig. 2 and by the nonlinear character of the I-V characteristics, the low temperature conductivity is dominated by tunnel mechanism. Although the absolute proof of the tunnel conductivity cannot be provided, we remaind the reader that we have previously shown that voltage and temperature dependencies of the resistance can be very well fitted to the Glasman and Matveev (GM) model of indirect tunnelling. The nature of the involved intrinsic tunnel junctions remains still an open question. Growth of the insulating phase that interrupts the percolation path at low temperatures is one of the possible scenarios. Nevertheless, in the existing literature there is no consensus about the existence of the low temperature phase transition to the insulating state at the doping range of our samples. On the other hand, using the magneto-optic (MO) techniques we have always detected in our crystal at temperatures below $`T_c`$ a regular pattern of stripe-like domains with alternating level of magnetization. The MO contrast of the stripes depends on the applied field, the high and low magnetization inverts coherently upon inverting the field direction, but neither the strip positions nor their size, in the range of $`50200\mu `$m, do not change with changing field and temperature. On subsequent cooling cycles the details of the pattern change but the overall features remain invariant. This indicates the structural origin of the magnetic patterns.

The most probable source of stripe-shaped domains can be occurrence of twins, rotation defects or regular grain boundaries in the investigated crystal. Manganite CMR crystals are known to contain twin-like structural defects which are strongly correlated with magnetic domains. Moreover, in low-doped LCMO such defects are capable of pinning and preventing the motion of the magnetic domain walls. We note at this point that the observed MO domain size and direction within the crystal is not constant. The domain structure does not reflect therefore, the presence of coherent twins similar to those in manganites with charge-ordered low temperature phase transition. This is due to the absence of intrinsic martensitic transition in 0.18 LCMO system. Intrinsic tunnel weak-links in low carrier density manganites are prone to be localized at structural defects. Band bending effects in the ferromagnetic metallic phase in the vicinity of a twin or grain boundary result in creation of depletion layers acting as localized insulating tunnel barriers. The band bending, and consequently the intrinsic junction conductance depends on the difference in magnetization between adjacent domains. Due to the stress associated with the lattice mismatch, a few nm thick strongly disordered accommodation layer containing arrays of dislocations is formed within the boundary. The stress field within the accommodation layer result in local depression of the Curie temperature and creation of a interfacial conducting layer contained between two insulating tunnel barriers on both sides of the twin boundary. Consequently, the intrinsic junction has a complex structure of a double barrier tunnel junction.

It has been shown theoretically and confirmed experimentally that a nonmagnetic interface layer, even within a single tunnel barrier magnetic junction, behaves as quantum well leading to resonant enhancements of conductivity whenever a resonant condition for a quantum well state is fulfilled. In a double barrier magnetic tunnel junction, quantum well layer resonances enable coherent tunnelling of electrons through the entire junction resulting in strong enhancement of the conductivity at resonant conditions. In the approximation of the spin-polarized free electron model the quantum well resonances occur whenever $`k_Fa=n\pi `$, where $`a`$ is the width of the interface layer and $`k_F`$ the Fermi wave vector. This model predicts that the periodicity of conductivity oscillations is

$$\mathrm{\Delta }V\frac{h}{4a^2m}\frac{h}{2e}.$$
(1)
By confronting the experimentally determined periodicity of conductivity oscillations with the prediction of the model we obtain the width of the interface disordered layer $`a=3.1`$ nm.

Let us point out that a regular network of grain boundaries can by itself lead to resonances in a multi-barrier spin dependent system of ferromagnetic quantum wells. This scenario is however very unlikely due to macroscopic distances between the twin boundaries seen in the magneto-optics images. Scattering processes during electron transit between individual boundaries will prevent the formation of quantum well states. Another alternative mechanism for conductivity oscillations assumes existence of a small mesoscopic metallic grain within the tunnel barrier. If the grain is small enough, the charging effect may lead to Coulomb blockade of the tunnelling current. However, the estimations of the grain size and resulting periodicity at 77 K give unrealistic values, far from those observed in the experiments, while the estimations based on the double barrier grain boundary junction give very plausible values for the disordered interface layer thickness. Therefore, despite the fact that we cannot provide a direct proof for the validity of the proposed mechanism, we believe that coherent spin polarized resonant tunnelling lies behind the experimentally observed conductivity oscillations.

###### Acknowledgements.

This research was supported by the grant 209/01 from Israeli Science Foundation.

Fig. 1, Dikovsky et al., Conductivity Oscillations…

Fig. 2, Dikovsky et al., Conductivity Oscillations…

Fig. 3, Dikovsky et al., Conductivity Oscillations…

Fig. 4, Dikovsky et al., Conductivity Oscillations…


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# Phase Behavior of Bent-Core Molecules

## Abstract

Recently, a new class of smectic liquid crystal phases (SmCP phases) characterized by the spontaneous formation of macroscopic chiral domains from achiral bent-core molecules has been discovered. We have carried out Monte Carlo simulations of a minimal hard spherocylinder dimer model to investigate the role of excluded volume interations in determining the phase behavior of bent-core materials and to probe the molecular origins of polar and chiral symmetry breaking. We present the phase diagram as a function of pressure or density and dimer opening angle $`\psi `$. With decreasing $`\psi `$, a transition from a nonpolar to a polar smectic phase is observed near $`\psi =167^{}`$, and the nematic phase becomes thermodynamically unstable for $`\psi <135^{}`$. No chiral smectic or biaxial nematic phases were found.

Molecular chirality plays an important role in the science of liquid crystals (LCs), leading to cholesteric LCs maugin , blue phases blue , ferroelectric meyer  and antiferroelectric fukuda  smectic phases, and twist grain boundary phases renn . In all of these examples, chirality is an intrinsic property built into the chemical structure of the LC molecules. Recently, a new class of smectic LC phases (SmCP phases) characterized by the spontaneous formation of macroscopic chiral layers from achiral molecules has been discovered niori ; link . The molecules comprising these phases have ‘bow’ or ‘banana’ shaped cores. The resulting phases exhibit two spontaneous symmetry-breaking instabilities: polar molecular orientational ordering within the layer plane, and molecular tilt, which together produce chiral layers with a handedness that depends on the direction of the tilt relative to the polar axis. Very large second order nonlinear optical (NLO) coefficients have been measured in the ferroelectric state of such materials, bearing some promising applications in NLO devices heppke ; araoka .

From a theoretical point of view, the relationship of phase behavior to the specific bent-core molecular shape is of fundamental interest. In this paper, we investigate a minimal excluded volume model of bent-core mesogens, focusing on the molecular origin of polar and/or chiral symmetry breaking. Of particular interest is the coupling between polar and chiral symmetry breaking. In all bent-core materials studied to date, polar symmetry breaking is accompanied by chiral symmetry breaking induced by molecular tilt. This empirical fact raises the question whether there is a fundamental connection between polarity and chirality in molecular fluids. Another empirical observation is that bent-core materials exhibiting SmCP phases generally do not exhibit nematic phases, although two exceptions have recently been reported weissflog1 ; tschierske . One objective of this study is to establish the molecular shape requirements for the occurence of the nematic phase in bent-core materials. Finally, we explore the possibility of biaxial nematic ordering in bent-core materials, motivated by recent experimental indications tschierske ; kumar .

Hard core models are particularly appealing due to their simplicity and relative ease of computation, both in simulation and theory. In particular, hard spherocylinders have been widely studied as simple models for conventional LCs jackson ; bolhuis . This model exhibits rich phase behavior including isotropic, nematic, smectic, columnar and solid phases, the phase transitions being driven by the competition of two main entropic contributions, the orientational entropy favouring the isotropic phase and the positional entropy favouring ordered phases, as shown in the forties by Onsager in the limit of infinitely thin rods onsager .

To capture the main characteristics of the collective behavior of bent-core molecules, we extend the spherocylinder model by introducing a hard-core dimer formed by two interdigitated hard-core spherocylinders sharing one spherical end cap (see inset in Figure 1). This is an ideal model system to consider due to the relatively small parameter space. There are three parameters: two geometrical parameters, namely the length-to-breadth ratio $`L/D`$, where $`L`$ and $`D`$ are respectively the length and the diameter of each spherocylinder, and the opening angle $`\psi `$ between the two spherocylinder axes; and one thermodynamic parameter, the reduced pressure $`P^{}`$ defined as $`P^{}=\beta Pv_o`$ or, equivalently, the reduced density $`\rho ^{}`$ defined as $`\rho ^{}=\rho v_o`$. Here, $`v_o`$ is the volume of the equivalent straight hard spherocylinder ($`\psi `$ = 180), $`v_o=\pi D^3/6+\pi L^{}D^2/4`$ with $`L^{}=2L`$. In all the simulations presented below, we consider a single value for the length-to-breadth ratio, namely $`L/D=5`$. This ratio has been chosen in order to roughly represent the equivalent geometrical envelope described by a realistic bow shaped molecule, with fully extended aliphatic tails.

Using a similar model, Camp et al. camp  have found a nematic phase and a smectic A phase of bent-core molecules roughly half as long as the ones considered here. However, no systematic study of the phase behavior was carried out. Recently, a polar smectic A phase and a chiral crystal phase have been observed for a ‘polybead’ model of bent-core molecules with an opening angle of $`\psi =140^{}`$ selinger .

To investigate the phase behavior of our model as a function of the pressure and of the opening angle $`\psi `$, we perform $`NPT`$ Monte Carlo (MC) simulations, with periodic boundary conditions, on a system of $`N`$ = 400 bent-core molecules. For each opening angle, the system is initially prepared at high pressure in the crystal phase corresponding to the highest number density (antipolar crystal, see Figure 2). The equation of state $`P^{}`$($`\rho ^{}`$) is determined by measuring the density $`\rho ^{}`$ as the pressure is decreased incrementally from the crystalline state. At each state point ($`\psi `$, $`P^{}`$), $`2\times 10^5`$ MC cycles are used for equilibration and $`1\times 10^6`$ MC cycles are used for production of the results.

The location of the phase boundaries is determined from the equation of state $`P^{}`$($`\rho ^{}`$), and the nature of the coexisting phases is investigated through the computation of various order parameters. In-layer crystalline order is probed with the translational order parameters $`\rho _{𝐆}^{}{}_{k}{}^{}`$ defined as $`\rho _{𝐆}^{}{}_{k}{}^{}=\frac{1}{M}_{j=1}^M\mathrm{exp}(i𝐆_k𝐫_j)`$ where $`𝐆_1`$, $`𝐆_2`$ and $`𝐆_3`$ are the reciprocal basis vector of a deformed hexagonal lattice, $`𝐫_j`$ is the position of the center of mass of the molecule $`j`$, and $`M`$ is the number of molecules in a given layer. The smectic order is measured by the layer translational order parameter $`\rho _{}`$ defined as $`\rho _{}=\frac{1}{N}_{j=1}^N\mathrm{exp}(i𝐆_{}𝐫_j)`$ with $`𝐆_{}=\frac{2\pi }{d}\widehat{𝐳}`$, where $`d`$ is the layer spacing and $`\widehat{𝐳}`$ is the layer normal. Polar orientational order is detected using the polar order parameter $`𝐦`$ defined as $`𝐦=\frac{1}{M}_{j=1}^M\widehat{𝐦}_j`$ where $`\widehat{𝐦}_j`$ is a unit vector contained in the plane of the molecule and passing through the apex of the molecule note . Finally, molecular orientational order is determined from the largest eigenvalue of the second-rank tensorial orientational order parameter $`Q_{\alpha \beta }`$, defined as $`Q_{\alpha \beta }=\frac{1}{N}_{j=1}^N\left(\frac{3}{2}n_{i_\alpha }n_{j_\beta }\frac{1}{2}\delta _{\alpha \beta }\right)`$, where $`\alpha ,\beta =x,y,z`$, and $`\widehat{𝐧}_j`$ is a unit vector parallel to the molecular end-to-end vector for molecule $`j`$.

The ($`\psi ,P^{}`$) and ($`\psi ,\rho ^{}`$) phase diagrams are presented in Figure 1. Rich phase behavior is found, with isotropic (I), nematic (N), smectic A (SmA), polar smectic A (SmAP), columnar (Col), crystal (X) and polar crystal (XP) phases. Configurations from the isotropic, nematic, polar smectic and polar crystalline phases are shown in Figure 2, for an opening angle of $`\psi =165^{}`$.

The nematic phase is stable for opening angles larger than $`\psi `$ = 135. With decreasing opening angle, the region of stability of the nematic phase decreases, vanishing for opening angles smaller than $`135^{}`$, leading to an (I, N, SmAP) triple point near $`\psi =135^{}`$. It is interesting to note that for dimers half as long as ours, small opening angles seem to destabilize the smectic phase rather than the nematic phase camp .

The vast majority of bent-core materials exhibiting liquid crystal behavior, and in particular SmCP phases, have an opening angle between $`120^{}`$ and $`135^{}`$, and do not exhibit any nematic phase. Quite interestingly, two classes of bent-core compounds having an opening angle between $`134^{}`$ and $`148^{}`$ weissflog1 ; dingemans  exhibit both smectic and nematic phases. These observations, in good qualitative agreement with the predictions of the model, tend to confirm the hypothesis that excluded volume interactions play a central role in the behavior of such materials.

The existence of a biaxial nematic phase remains an elusive possibility in thermotropic LCs. Due to their bent-core geometry, banana molecules are good candidates to investigate such phenomena. Recent experiments suggest that the nematic phase exhibited by two classes of bent-core material might be biaxial tschierske ; kumar . However, the nematic phase presented by our hard-core model does not exhibit any biaxiality. It is likely that the reported biaxiality is due to more subtle interactions and/or to the presence of the flexible tails. A biaxial nematic phase has been reported for hard spherocylinder dimers twice as long as the ones used in the present study, but no transition from/to an isotropic liquid has been reported camp . Using a simplification of the Onsager second-virial treatment and bifurcation analysis, Teixeira et al. have found a biaxial nematic phase in the limit of very long bent-core molecules teixeira .

Because straight spherocylinders do not exhibit any polar smectic ordering, it is expected that our model should exhibit a transition from nonpolar smectic (SmA) to polar smectic (SmAP). This transition occurs for an opening angle between $`167^{}`$ and $`169^{}`$, and is associated with two triple points, a (SmA, SmAP, N) triple point near $`\psi =167^{}`$ and a (SmA, SmAP, XP) triple point near $`\psi =169^{}`$. Very recently, the first group of bent-core molecules exhibiting both SmCP and a SmA (as well as SmC and nematic phases in one case) have been synthesized weissflog1 ; weissflog2 . The opening angles measured by NMR techniques for the region of appearence of the smectic A remains in the range of 132 to 145 but no polar order has been detected huang , lowering the upper limit of stability of a polar smectic phase with respect to our predictions.

Figure 3 displays the evolution of the order parameters for opening angles $`\psi =157.5^{}`$ and $`\psi =172.5^{}`$. In the former case, a polar smectic phase characterized by a high value of both the smectic and polar order parameters is present while in the later case the appearance of a smectic phase from the higher density crystal phase is accompanied by a jump to zero of both the crystal order parameters and the polar order parameter. The smectic phases (both polar and nonpolar) do not exhibit any tilt. Neverthless, our results tend to confirm the hypothesis that the polar ordering is related to the distinctive bent-core shape of the molecules but is not strongly related to the molecular tilt. Thus, polarity does not imply chirality.

A transition between a polar crystalline phase and a narrow nonpolar crystalline phase (i.e a rotator phase) is also present. This rotator phase is stable for opening angles larger than $`\psi =`$ 172.5, and is characterized by a (SmA, X, XP) triple point around $`\psi =`$ 172.5. Quite interestingly, the rotator phase competes with a columnar phase for opening angles larger than $`\psi =`$ 174 and smaller than $`\psi =`$ 180. This narrow columnar phase is characterized by a significant crystal order parameters but a negligible magnitude of the smectic order parameter. Since no evidence of such a phase was found for straight spherocylinders, a slightly bent molecular shape seems to favor the appearence and the stabilization of a columnar phase. Due to the rather unexpected appearence of the columnar phase, we performed additional studies of this region of the phase diagram using helical periodic boundary conditions allen  for N = 400 and a direct ‘quench’ from a crystalline state to the middle of the columnar phase for $`\psi =176^{}`$ with helical periodic conditions for a larger system (N = 1600). A columnar phase was observed in both studies. However, we feel that free energy computations are needed in order to assess the relative thermodynamic stability of the columnar phase, the nonpolar smectic phase, and the rotator phase.

Insights into the shape of the phase boundaries can be gain by supposing, to a first approximation, that the partition function of the system can be decomposed into a product of a positional and orientational contributions, in which case the entropy is the sum of an orientational entropy and a translational entropy. Competition between different forms of entropy determines the stability of a given phase at a given density. In the limit of straight spherocylinders, the isotropic–nematic phase transition occurs when the gain in positional entropy $`S^{\mathrm{pos}}`$ exceeds the loss of orientational entropy $`S^{\mathrm{orient}}`$ onsager . A nematic–smectic phase transition occurs when the gain in translational entropy perpendicular to the long molecular axis $`S_{}^{\mathrm{pos}}`$ exceeds the loss of positional entropy parallel to the long molecular axis $`S_{}^{\mathrm{pos}}`$, leading to the formation of a stack of two-dimensional liquid layers. Similar reasoning can be applied to bent-core molecules: in the range $`134^{}<\psi <180^{}`$, the isotropic phase is more favourable at smaller opening angles. As the cores become more bent, the gain in positional entropy associated with nematic ordering is reduced. The nematic phase range is then reduced, eventually disappearing for $`\psi <134^{}`$. The shape of the nematic–SmAP boundary (i.e., for $`134^{}<\psi <167^{}`$) can be qualitatively understood in the same way by noticing that the positional entropy parallel to the long molecular axis $`S_{}^{\mathrm{pos}}`$ is larger for larger opening angles than for smaller ones, stabilizing the nematic phase for larger opening angles. This trend is reversed for the nematic–SmA transition (i.e., for $`\psi >167^{}`$) because the absence of polar order leads to jamming, reducing the translational entropy perpendicular to the long molecular axis $`S_{}^{\mathrm{trans}}`$ for decreasing opening angles. This effect is responsible for the enhanced stability of the nematic phase for decreasing opening angles.

The spherocylinder dimer model exhibits rich phase behavior, including polar and nonpolar crystal, columnar, polar and nonpolar smectic, nematic and isotropic phases. In particular the existence and range of stability of the nematic phase is in good agreement with the behavior of the new class of bent-core molecules, while the stability of the nonpolar smectic A phase is in qualitative agreement with experiments. In addition our model predicts the existence and stability of a polar smectic A phase for $`\psi <167^{}`$. Such phases remain to be found. No tilted phases are exhibited by the model, and a simple extension of the present model, taking into account the important steric role played by the flexible LC tails in the formation of tilted smectic phases, is currently under investigation. Our model indicates that there is no intrinsic coupling between polar symmetry breaking and chiral symmetry breaking, and that the later is not directly related to the bent-core shape of the molecules.

###### Acknowledgements.

This work was supported by NSF MRSEC Grant DMR 98-09555.


text:
# FRW cosmologies between chaos and integrability

## Abstract

A recent paper by Castagnino, Giacomini and Lara concludes that there is no chaos in a conformally coupled closed Friedmann-Robertson-Walker universe, which is in apparent contradiction with previous works. We point out that although nonchaotic the quoted system is nonintegrable.

Castagnino, Giacomini and Lara (CGL)  analyzed the dynamical evolution of the spatially closed Friedmann-Robertson-Walker (FRW) cosmology conformally coupled to a massive, real, scalar field. Employing the cosmological time as the time parameter, they show that for arbitrary initial conditions the universe will collapse in a finite time and with a divergent rate of contraction. Their conclusion is that there is no chaos in the model.

The same system had been previously considered by Calzetta and El Hasi , who presented evidence of chaotic behavior subsequently confirmed by Bombelli, Lombardo and Castagnino . Since these authors employed the conformal time in their analyses, CGL argue that the discrepancy of the results would rely on the different time parameters used – the origin of an intensive debate in the paradigmatic mixmaster model . The aim of this note is to show that this is not the case and that all these fine works are in complete agreement in spite of the different choices of coordinates.

The classical theory of dynamical systems regards the study of systems of the form

$$\frac{d𝐱}{dt}=𝐅(𝐱),$$
(1)
for a fixed choice of the time parameter $`t`$. An invariant set of the phase space $`𝐱`$ is chaotic if it presents a sensitive dependence on initial conditions and mixing. This characterization is invariant under space diffeomorphisms: $`𝐲=\psi (𝐱)`$. In general relativity, the absence of an absolute time forces us to consider system (1) under space-time diffeomorphisms: $`𝐲=\psi (𝐱,t)`$, $`d\tau =\lambda (𝐱,t)dt`$. Usually, the dynamical variables in this context are either functions of the space-time coordinates $`x^\mu `$ (possibly together with spins, Euler angles, etc.), when we study motions in a given background geometry, or functions of the metric $`g_{\mu \nu }`$ (possibly together with other fields), when we consider the evolution of the geometry itself. The study of chaos in general relativity faces both conceptual and technical difficulties. The former are associated with the dependence of classical indicators of chaos on the choice of the time parameter. This problem has been intensively discussed in the literature since Francisco and Matsas  showed the coordinate dependence of Lyapunov exponents. The latter difficulties are related with characteristic properties of relativistic systems. In cosmology, for example, we often meet high dimensionality, noncompacity, nonpositive kinetic energy, non-normalizable measure, nonexistence of global coordinates, nontrivial topology, singularities, etc. These properties strongly restrict the practical use of standard indicators of chaos, even if the system is treated as a classical one. The second class of difficulties is in fact the origin of most of the problems concerning chaos in cosmology, including the one discussed in this communication.

In terms of the conformal time $`\eta `$ the system considered by CGL  is modeled by the $`H=0`$ energy surface of the Hamiltonian

$$2H=p_a^2+p_\varphi ^2a^2+\varphi ^2+a^2\varphi ^2,$$
(2)
where $`a`$ is the radius of the universe and $`\varphi `$ is the reparametrized scalar field . CGL proved that the dynamics is nonchaotic if formulated in terms of the cosmological time. Our first point is that this is also true when the dynamics is formulated in terms of the conformal time as well as in terms of any other well defined time parameter. Translating the CGL work into conformal time it follows that for every physical initial condition, $`a>0`$ at $`\eta =0`$, there will be a finite time $`\eta _1`$ such that $`a0`$ and $`a^{}C`$ for $`\eta \eta _1`$, where the prime denotes $`d/d\eta `$ and $`C`$ is a nonzero, negative, finite constant. The absence of physical meaning for a negative universe radius, $`a<0`$, prevents us from extending the solutions beyond the big crunch. Since chaos is a concept associated with an infinite number of recurrences, it is clear that (2) regarded as a cosmological system is nonchaotic. To see the generality of this statement we can consider the Ricci scalar

$$\frac{R}{6}=m^2\left(\frac{\varphi }{a}\right)^2,$$
(3)
where $`m`$ is the mass of the coupled field. From Eq. (2) we have $`\varphi ^2+\varphi ^2C^2`$ when $`a0`$ and $`a^{}C`$, which leads to two possibilities: $`R6m^2`$ if $`\varphi 0`$, and $`R\mathrm{}`$ if $`\varphi \varphi _10`$. It is easy to see from a Poincaré section defined by $`a=0`$, $`a^{}<0`$ that $`\varphi `$ is typically nonzero at the big crunch, resulting in a divergent behavior for $`R`$. Such singularity is coordinate invariant and forbids physical extensions of the solutions throughout the big crunch, whatever coordinates we use.

Since there is no chaos the next question is whether or not the system is integrable. The answer comes from Refs. , where it is shown that the universe would present chaotic regions in the phase space $`(p_a,p_\varphi ,a,\varphi )`$ for an infinite sequence of contractions and expansions . This extension through $`a<0`$ has no physical meaning, as mentioned before, but is an ingenious mathematical trick to obtain properties in the physical region from properties in the extended, unphysical domain. For example, chaos in the extended domain implies nonintegrability. In particular, it implies nonintegrability in the physical region defined by the first half-cycle $`a>0`$, between a big bang and the following big crunch. We stress that, even though the extension of the dynamics beyond the big crunch can be performed in the conformal time formulation and not in the cosmological time approach (because of the divergence of the contraction rate), the result concerning nonintegrability in the physical region is invariant under coordinate changes. In fact, the relation between the cosmological time and the conformal time in the physical domain is $`dT=ad\eta `$, which is a particular case of an autonomous transformation of the form

$`𝐲`$ $`=`$ $`\psi (𝐱),`$ (4)
$`d\tau `$ $`=`$ $`\lambda (𝐱)dt,`$ (5)
where $`\lambda `$ is a positive function and $`\psi `$ is a diffeomorphism. The integrability is coordinate invariant under this class of transformations because if $`\{I_1,I_2,\mathrm{}\}`$ are independent integrals of motion in the original variables $`(𝐱,t)`$ (i.e., $`𝐅I_i=0`$ and $`\{I_1,I_2,\mathrm{}\}`$ are linearly independent) then $`\{I_1\psi ^1,I_2\psi ^1,\mathrm{}\}`$ are independent integrals of motion in the variables $`(𝐲,\tau )`$. Therefore we can say that the conformally coupled FRW model (2) is nonintegrable in a meaningful sense. Accordingly, we cannot hope to find exact solutions for arbitrary initial conditions.

The same idea can be used to study the integrability of others FRW cosmologies, as long as we can find nonsingular coordinates to mathematically extend the solutions. In particular, this procedure works in the spatially closed cosmology conformally coupled to a scalar field, with both mass and cosmological constant terms, considered in Ref. . Since it was shown that this model is chaotic in the extended domain, it follows that the system is nonintegrable in the physical region. We observe that methods based on extensions to unphysical values have been used for a long time to study integrability in cosmology. Perhaps the best known of them is the one based on the Painlevé theory of differential equations . In the Painlevé analysis we look for necessary conditions for integrability (equivalently, sufficient conditions for nonintegrability) by studying critical points in the complex plane of time.

Summarizing, the dynamics of the model studied by CGL is chaotic when analyzed for an unphysical sequence of expansions and contractions of the universe, and is nonchaotic when considered for the period of time limited by a big bang and a big crunch. Nevertheless, it does not mean that the dynamics is simple since the onset of chaos in the extended domain implies nonintegrability in the physical region, which poses obstructions to the study of exact solutions. This characterization is coordinate invariant and does not rely on natural or physical choices of the time parameter, consistent with the covariant principle of general relativity.

A.E.M. thanks Y.-C. Lai for his kind hospitality at Arizona State University. This work was supported by Fapesp and CNPq.