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# Deterministic Scale-Free Networks

## 1 Model description

The construction of the model, that follows a hierarchical rule commonly used in deterministic fractals , is shown in Figure 1. The network is built in an iterative fashion, each iteration repeating and reusing the elements generated in the previous steps as follows:

*Step 0:* We start from a single node, that we designate as the *root* of the graph.

*Step 1:* We add two more nodes, and connect each of them to the root.

*Step 2:* We add two units of three nodes, each unit identical to the network created in the previous iteration (step 1), and we connect each of the bottom nodes (see Figure 1) of these two units to the root. That is, the root will gain four more new links.

*Step 3:* We add two units of nine nodes each, identical to the units generated in the previous iteration, and connect all eight bottom nodes of the two new units to the root.

These rules can be easily generalized. Indeed, step $`n`$ would involve the following operation:

*Step $`n`$:* Add two units of $`3^{n1}`$ nodes each, identical to the network created in the previous iteration (step $`n1`$), and connect each of the $`2^n`$ bottom nodes of these two units to the root of the network.

## 2 Analytical solution

Thanks to its deterministic and discrete nature, the model described above can be solved exactly. To show its scale-free nature, in the following we concentrate on the degree distribution, $`P(k)`$.

The tail of the degree distribution is determined by the most connected nodes, or hubs. Clearly the biggest hub is the root, and the next two hubs are the roots of the two units added to the network in the last step. Therefore, in order to capture the tail of the distribution, it is sufficient to focus on the hubs.

In step $`i`$ the degree of the most connected hub, the root, is $`2^{i+1}2`$. In the next iteration two copies of this hub will appear in the two newly added units. As we iterate further, in the $`n`$th step $`3^{ni}`$ copies of this hub will be present in the network. However, the two newly created copies will not increase their degree after further iterations. Therefore, after $`n`$ iterations there are $`(2/3)3^{ni}`$ nodes with degree $`2^{i+1}2`$. Since spaces between degrees grow with increrasing $`k`$, the exponent of the degree distribution can be calculated using the cumulative degree disctribution. The tail of the cumulative degree distribution, determined by the hubs, follows

$$P_{\text{cum}}(k)k^{1\gamma }k^{\frac{\mathrm{ln}3}{\mathrm{ln}2}}.$$

Thus the degree exponent is

$$\gamma =1+\frac{\mathrm{ln}3}{\mathrm{ln}2}.$$

The origin of this scaling behavior can be understood by inspecting the model’s construction. Indeed, at any moment we have a hierarchy of hubs, highly connected nodes which are a common component of scale-free networks. The root is always the largest hub. However, at any step there are two hubs whose connectivity is roughly a half of the root’s connectivity, corresponding to the roots of the two units added at step $`n1`$. There are six even smaller hubs, with connectivity $`2^{n1}2`$, corresponding to the root of the units added at time $`n2`$, and so on. This hierarchy of hubs is responsible for the network’s scale-free topology.

## 3 Discussion

The model introduced above offers a deterministic construction of a scale-free network. One of its interesting properties is its apparent self-similarity. On the other hand, while the networks generated at step $`n`$ and $`n1`$ have an identical large-scale topology, self-similarity is not complete. The special role played by the root, the major hub in the network, violates complete self-similarity. Indeed, the root keeps a detailed record of the system size through the number of links it has. Such global information is never present in a local element of a fractal, the common example of a self-similar object. This unique feature of our construction reflects a common property of all scale-free networks, rooted in the nonlocal growth rule that generates scale-free systems. Indeed, in stochastic models the probability that a node connects to an existing node in the system contains implicitly the information about the whole system. While the connectivity of the hub in a stochastic network is not equal to the system size, it typically varies as a simple function of $`N`$. Similarly, here the largest hub, the root of our construction, keeps track of the system size in a trivial way, as $`2/3`$ of the nodes are linked to it.

The proposed model generates a network with a fixed $`\gamma =1+\mathrm{ln}3/\mathrm{ln}2`$ degree exponent. However, one can easily modify the model to change the scaling exponent by varying the number of links connected to the root at each step. Similarly, by definition the model discussed here has a zero clustering coefficient , as it does not generate triangles of connected nodes. It is easy to change the rules, without changing the scaling exponent, to obtain a network that displays nonzero clustering. Indeed, a version in which each two copies of the original hub are connected has a finite clustering coefficient. These and further variants of the model will be discussed in forthcoming publications.

A crucial unique property of the model is its hierarchical structure. It is not clear whether the hierarchy seen in this model is a unique property of its construction, or it is an intrinsic property of all scale-free networks. Uncovering the elements of the hierarchy could be an important future task in our understanding of scale-free networks. The present model explicitly builds such a hierarchical construction into the network, as at each iteration we connect nodes to each other in a hierarchical fashion.

In conclusion, we introduced a simple model that allows us to construct a deterministic scale-free network. We have shown that the scaling exponent characterizing the tail of the $`P(k)`$ distribution can be calculated analytically. An important feature of the model is its hierarchical topology, as at each iteration it combines identical elements to generate a larger network. The method that lead to the construction of the network naturally lends itself to immediate generalizations, leading to structures that are similar in spirit, but rather different in detail, allowing us to generate networks with different scaling exponents and connectivity.

Acknowledgments:

We with to thank H. Jeong for his help with the manuscript. This research was supported by NSF-PHY-9988674.


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# The pion structure function and jet production in 𝛾𝑝→𝑛𝑋

## 1 Introduction

As one the simplest QCD bound states and as the Goldstone boson of chiral symmetry breaking, the pion is a very intersting theoretical object: Its structure carries important implications for the QCD confinement mechanism and the realization of symmetries like isospin in nature. It is also of practical importance for the hadronic input to the photon structure at low scales. The latter is connected via Vector Meson Dominance to the $`\rho `$ meson structure, which is poorly known and thus often replaced by the pion structure.

Unfortunately, determinations of the pion structure have made little progress over the last decade. They are based on old Drell-Yan and prompt photon data at fixed target energies and large values of the partonic momentum fraction $`x_\pi `$. Many details are still based on pure theoretical assumptions. In order to improve the situation, it has been proposed to measure the (virtual) pion structure at low $`x_\pi `$ in deep inelastic scattering (DIS) and photoproduction with leading neutrons at HERA . Since the pion is by far the lightest hadron, its exchange dominates the $`pn`$ transition and it will almost be on its mass shell, particularly at small values of the squared momentum transfer $`t^{}`$ between the proton and the neutron.

Recently the H1 and ZEUS collaborations at HERA have installed forward proton and neutron calorimeters and presented first results on the semi-inclusive DIS structure functions $`F_2^{\mathrm{LP}(3)}(\beta ,x_p,Q^2)`$ and $`F_2^{\mathrm{LN}(3)}(\beta ,x_n,Q^2)`$  and on dijet photoproduction . The latter has recently been compared to a next-to-leading order (NLO) calculation . In Sec. 2 of this paper, we define the dijet photoproduction cross section, the kinematic variables, and the experimental conditions of the scattering process. In Sec. 3 we discuss the pion flux and in Sec. 4 the pion structure. The main results are contained in Sec. 5, where we compare our NLO dijet calculation with the ZEUS data. A brief summary is given in Sec. 6.

## 2 Kinematics

The production of two jets with a leading neutron at HERA is shown schematically in Fig. 1.

The corresponding cross section

$$\frac{\text{d}^3\sigma }{\text{d}E_T^2\text{d}\eta _1\text{d}\eta _2}=\underset{a,b}{}x_af_{a/e}(x_a,M_\gamma ^2)x_bf_{b/p}(x_b,M_\pi ^2)\frac{\text{d}\widehat{\sigma }_{ab12}}{\text{d}t}$$
(1)
depends on the partonic cross section $`\text{d}\widehat{\sigma }_{ab12}/\text{d}t`$ and on the parton densities in the electron and proton

$`f_{a/e}(x_a,M_\gamma ^2)`$ $`=`$ $`{\displaystyle _{x_a}^1}{\displaystyle \frac{\mathrm{d}y}{y}}f_{a/\gamma }(x_\gamma ,M_\gamma ^2)f_{\gamma /e}(y,Q^2),`$ (2)
$`f_{b/p}(x_b,M_\pi ^2)`$ $`=`$ $`{\displaystyle _{x_b}^1}{\displaystyle \frac{\mathrm{d}(1x_n)}{1x_n}}f_{b/\pi }(x_\pi ,M_\pi ^2)f_{\pi /p}(1x_n,t^{}).`$ (3)
Both are convolutions of flux factors and parton densities. The photon flux $`f_{\gamma /e}(y,Q^2)`$ is given by the usual Weizsäcker-Williams approximation . The ranges of the photon momentum fraction $`y=(Pq)/(Pk)[0.2;0.8]`$ and virtuality $`Q^2=q^2<4\mathrm{GeV}^2`$ are dictated by the ZEUS experiment. The momentum fraction of the leading neutron $`x_n`$ and the momentum transfer $`t^{}`$ in the pion flux factor $`f_{\pi /p}(1x_n,t^{})`$ are restricted to $`x_n=(P^{}k)/(Pk)>400\mathrm{GeV}/\mathrm{\hspace{0.17em}820}\mathrm{GeV}`$ and $`t^{}=f(p_T)=\frac{p_T^2}{x_n}\frac{(1x_n)(m_n^2x_nm_p^2)}{x_n}`$ with $`p_T<x_n0.66\mathrm{GeV}`$. The hard jets are defined with the $`k_T`$ cluster algorithm and a maximal distance $`R_{ij}=\sqrt{(\eta _i\eta _j)^2+(\varphi _i\varphi _j)^2}<1`$ . They are required to have transverse energies above $`E_T^{\mathrm{jet}}>6\mathrm{GeV}`$ and lie in the central rapidity range $`2<\eta ^{\mathrm{jet}}<2`$.

## 3 Pion Flux

In principle, a variety of soft reactions can lead to a leading neutron final state at HERA. Four different possibilities are shown in Fig. 2: a) charged pion exchange, b) intermediate $`\mathrm{\Delta }`$ production, c) Reggeon ($`\rho ,a_2`$) exchange, and d) Pomeron exchange. Since the momentum transfer is restricted to low values $`t^{}<0.54\mathrm{GeV}^2`$ in the ZEUS experiment, the pion as the lightest particle in the $`t^{}`$-channel dominates. Diagrams, where an additional pion is produced in the proton fragmentation region (diagrams b) and d)), are experimentally excluded. Reggeon exchange amounts to a small ($`<10\%`$) cross section increase.

In the meson cloud model, the photon-proton collision can be viewed as a process, where a pionic cloud is stripped off a neutron core (see Fig. 3).

As the impact parameter $`b`$ becomes small, additional effects like photon absorption or neutron-rescattering may become important. The semi-inclusive ZEUS data show that absorption effects decrease the cross section by at most $`10\%`$ in the $`x_n`$ range considered, which cancels approximately the increase of the cross section by Reggeon exchange.

The light cone representation of the proton wave function is given by

$$|p=\sqrt{Z}\left[|p_0+dx\mathrm{d}^2𝐩_𝐓\left(\varphi _{\pi /p}(x,𝐩_𝐓)\sqrt{\frac{1}{3}}|p,\pi ^0+\varphi _{\pi /p}(x,𝐩_𝐓)\sqrt{\frac{2}{3}}|n,\pi ^++\mathrm{}\right)\right],$$
(4)
where $`|p_0`$ is the bare proton wave function, given by a three-quark state, and $`\varphi _{M/p}(x,𝐩_𝐓)`$ is the probability amplitude of finding a baryon B (=p,n) with longitudinal momentum fraction $`x`$ and transverse momentum $`𝐩_𝐓`$ and a meson M (=$`\pi ^0,\pi ^+`$) in the proton. $`Z`$ is the wave function renormalization constant and is fixed by the normalization condition $`p|p=1`$. The splitting function or flux factor takes the general form

$`f_{\pi /p}(1x_n,t^{})`$ $`=`$ $`{\displaystyle \mathrm{d}^2𝐩_𝐓|\varphi _{\pi /p}(x_n,𝐩_𝐓)|^2\delta (t^{}f(p_T))}`$ (5)
$`=`$ $`{\displaystyle \frac{3C_n}{4\pi }}{\displaystyle \frac{g_{n\pi p}^2}{4\pi }}{\displaystyle \frac{t^{}}{(m_\pi ^2t^{})^2}}(1x_n)^{12\alpha _\pi ^{}(t^{}m_\pi ^2)}[F(x_n,t^{})]^2.`$ (6)
It can be calculated in covariant or time-ordered perturbation theory. $`C_n`$ is the squared Clebsch-Gordon isospin coefficient (2/3 for leading neutrons, 1/3 for leading protons), $`1/(m_\pi ^2t^{})^2`$ is the squared pion propagator, and $`(1x_n)^{12\alpha _\pi ^{}(t^{}m_\pi ^2)}`$ accounts for the virtuality and possible reggeization of the pion. The interaction term in the pion-nucleon Lagrangean leads to the numerator $`t^{}`$, and off-mass shell effects of the higher $`|p,\pi ^0`$ and $`|n,\pi ^+`$ Fock states are modeled by a form factor

$$F(x_n,t)=\{\begin{array}{c}\mathrm{exp}[b(tm_\pi ^2)][\mathrm{Exponential}]\hfill \\ \mathrm{exp}[R^2(tm_\pi ^2)/(1x_n)][\mathrm{LightCone}]\hfill \end{array}$$
(7)
The flux factor is constrained by a symmetry relation ($`f_{\pi /p}(1x_n,t^{})=f_{n/p}(x_n,t^{})`$) and charge and momentum sum rules. Since the momentum transfer $`t^{}`$ is small, we neglect reggeization ($`\alpha ^{}=0`$) and choose a light cone form factor with $`R=0.5\mathrm{GeV}^1`$ in good agreement with recent determinations . The pion-nucleon coupling constant $`g^2/(4\pi )=14.17`$ is taken from a recent extraction from the Goldberger-Miyazawa-Oehme sum rule .

## 4 Pion Structure

Traditionally, the valence quark densities in the pion have been determined in the Drell-Yan process, while the gluon density has been constrained in prompt photon production (see Tab. 1).

In both cases the relevant data sets were taken in fixed target collisions in the 1980s and are restricted to large $`x_\pi 0.2`$. Furthermore, they suffer from nuclear effects and fragmentation contributions, respectively, and also from scale uncertainties. The situation is worst for the sea quarks where theoretical assumptions vary most widely. It is known that at $`Q^2=4\mathrm{GeV}^2`$ valence quarks carry about half of the pion’s momentum. At the same scale gluons carry about half of a proton’s momentum. If pions and protons had a similar structure, as assumed by GRSc , no room would be left for the sea quarks. Indeed GRV assumed a zero-input density for sea quarks, however at a very low scale . SMRS determined that sea quarks should however carry between 10 and 20 % of the pion’s momentum (see Fig. 4) .

In Fig. 5 we compare the available parton densities in the pion at a scale $`Q^2=E_{T,\mathrm{min}}^2=36\mathrm{GeV}^2`$ relevant for dijet photoproduction on a slightly virtual pion. As one can see, the SMRS sea quarks and gluons turn out lower than the very similar ABFKW, GRV, and GRSc distributions .

## 5 Dijet Production

The ZEUS collaboration have compared their dijet results with a leading neutron with LO Monte Carlo predictions and found reasonable agreement. It is, however, well-known that pure LO results are strongly scale dependent, that they can be modified by potentially large NLO corrections, and that they do not allow for the implementation of a jet algorithm. For inclusive dijet photoproduction, four different NLO calculations have been performed using different phase space slicing methods and the subtraction method. They all agree well within numerical errors . We have implemented in our calculation  two additional integrations, i.e. over $`x_n`$ and $`t^{}`$, and the pion flux factor. The proton parton densities have been replaced with those in the pion.

Selecting the two jets with highest $`E_T`$ and integrating over the $`\eta [2;2]`$, we compare in Fig. 6 the LO and NLO $`E_T`$ distribution with GS96 photon densities  and two different pion densities to the ZEUS data. Almost identical results are obtained with GRV photon densities.

The $`K`$-factor turns out to be one, but the scale dependence is reduced considerably from LO to NLO. The normalization is sensitive to the chosen pion flux factor: If one includes the Regge trajectory ($`\alpha ^{}=1\mathrm{GeV}^2`$) and omits the exponential, the cross section is reduced by $`15\%`$. The same reduction is obtained with a light cone form factor and $`R=0.6\mathrm{GeV}^1`$. Resolved photons and gluons in the pion are important at low $`E_T<9\mathrm{GeV}`$ and $`E_T<22\mathrm{GeV}`$, respectively.

In the ratio of leading neutron and inclusive dijet cross sections in Fig. 7, many uncertainties from the scale choice, photon densities, and hadronic energy scale cancel. The $`E_T`$ shape is then sensitive to the pion densities and shows a preference for SMRS3 over GRSc.

If the leading neutron cross section is integrated over the two highest jet $`E_T>6\mathrm{GeV}`$, but not over $`\eta `$, one obtains the rapidity distribution shown in Fig. 8. Direct photons and quarks in the photon are important at $`\eta <0`$. In this region of jet photoproduction, the low quarks in the NLO GS96 parameterization usually give the best fit, despite the fact that they do not reproduce the photon structure function.  Indeed GS96 also gives the best fit for dijets with a leading neutron. At $`\eta <0`$ hadronization corrections become also important and can amount to a factor of two.

The data for the ratio of leading neutron over inclusive rapidity distributions in Fig. 9 have still rather large statistical error bars and do not distinguish between different pion parameterizations.

The distribution in the observed momentum fraction of the partons in the pion

$$x_\pi ^{\mathrm{OBS}}=\frac{E_{T_1}e^{\eta _1}+E_{T_2}e^{\eta _2}}{2(1x_n)E_p}$$
(8)
is shown in Fig. 10. It suffers from the fact that ZEUS have applied equal $`E_T`$ cuts on both hard jets, which is known to be infrared sensitive . Therefore the cut on the second jet in the NLO calculation has to be relaxed to $`E_{T,2}>5`$ or 5.5 GeV. The best fit is again obtained with GS96 photon densities and SMRS3 pion densities, which have the lowest quark and gluon distributions, respectively. It should be kept in mind that the quark densities in the photon are correlated with the gluon density in the pion. In the $`x_\pi `$-distribution, hadronization corrections may play an important role at small $`x_\pi `$, which is related to negative rapidities.

## 6 Summary

Despite their theoretical and practical importance, the parton densities in the pion are still poorly constrained, particularly below $`x_\pi <0.2`$. An intriguing possibility for improvement consists in dijet photoproduction with a leading neutron at HERA, which is dominated by slightly off-shell pion exchange. Here the pion can be probed down to $`x_\pi 0.01`$. However, theoretical uncertainties from Reggeon exchange and photon absorption, modeled by a pion flux factor, have to be well under control.

Data on dijet photoproduction with a leading neutron have been obtained by the ZEUS collaboration. Unfortunately, ZEUS have applied theoretically unsafe $`E_T`$ cuts. Furthermore, the data suffer from large hadronization corrections in the backward region. On the other hand, the hard scattering cross section has been calculated in NLO and is theoretically stable. A comparison of the NLO calculation with data indicates that lower gluon densities in the pion, as predicted by the SMRS3 parameterization, are preferred over steeper gluons as predicted by ABFKW, GRV, or GRSc.

## Acknowledgments

I wish to thank the organizers of the Ringberg Workshop for the kind invitation, A. Vogt for useful discussions, and G. Kramer for his collaboration. Financial support by the Deutsche Forschungsgemeinschaft through Grant No. KL 1266/1-1, by the Bundesministerium für Bildung und Forschung through Grant No. 05 HT9GUA 3, and by the European Commission through the Research Training Network Quantum Chromodynamics and the Deep Structure of Elementary Particles under Contract No. ERBFMRX-CT98-0194 is gratefully acknowledged.

## References


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# GAUGE–FIXING INDEPENDENCE OF TEST FIELDS IN YANG–MILLS THEORIES

## I INTRODUCTION

As it is well known, whatever the scheme employed to quantize a gauge theory is (i.e., Gupta-Bleuler, Fadeev–Popov, BRST, Batalin–Vilkovisky methods), it is necessary to fix a particular gauge in order to carry on the quantization program. Gauge–fixing is implemented introducing into the classical action an additional non–invariant term, the so called gauge–breaking term. The resulting classical effective action is a gauge–parameter dependent functional on the field–configuration manifold. Required gauge invariance of the quantum theory follows, in turn, from the fact that expectation values of physical magnitudes become independent of the choice of this particular term.

The best way to understand how this gauge independence appears is by noticing that when estimating $`S`$-matrix elements or expectation values of gauge independent magnitudes one makes use of the quantum effective action on–shell, i.e., evaluated at those configurations that extremize it. According to Nielsen identities , the variation of the quantum effective action due to changes in the functions that fix the gauge is linear in the quantum–corrected equations of motion for the mean fields. It immediately follows that the on–shell quantum efective action does not depend on the choice of the gauge–breaking term. The mean fields do depend on the gauge–fixing, but this dependence exactly cancels out the explicit gauge–fixing dependence of the quantum effective action .

In some situations one is interested in the dynamical evolution of the fields rather than in the $`S`$-matrix elements. We mention some examples: the analysis of phase transitions in field theory and condensed matter physics , the non-equilibrium aspects of the quark-gluon plasma , the quantum corrections to solitons , and the quantum corrections to the geometry in semiclassical gravity, relevant in the early universe and black hole physics . In all these cases the gauge–fixing dependence of the mean fields becomes a problem. This dependence does not contradict the gauge–fixing independence of mean values of gauge invariant operators, since these are in general non linear functions of the fields, and it is not possible to compute them directly from the mean values of the fields.

One way to by–pass this difficulty is through a redefinition of the quantum effective action. Such is, for instance, the case of the Vilkovisky–De Witt formalism . Vilkovisky and De Witt introduced a connection on the field–manifold and they used it in order to obtain a modified gauge–independent expression for the quantum effective action. However, despite of the gauge independence of the Vilkovisky–De Witt effective action, it depends on the choice of the connection on the configuration space, and there is not a universal criteria for the determination of such a connection, particularly in the case of interacting fields . In that sense, the Vilkovisky–De Witt definition is not a real solution for the problem of the gauge–fixing dependence of the mean fields.

Another possibility lies of course in considering effective potentials or even actions for gauge–invariant operators . In this framework, the issue of renormalization is not completely clear. It is also possible to construct an effective potential which is a gauge–invariant function of a gauge–invariant order parameter. This approach has been developed in equilibrium  and also in non–equilibrium situations , for the abelian Higgs model. Extension to non–abelian theories seems not straightforward.

In this paper we present an alternative way to approach the subject, following the ideas exposed in , where the gauge–fixing problem was analyzed in the context of semiclassical gravity. In that context, due to graviton corrections, the background metric that solves the semiclassical Einstein equations is gauge–fixing dependent. However, the metric can be “measured” by analyzing the trajectory of a classical test particle, which plays the role of a classical device. The coupling of the particle to gravitons compensates the gauge–fixing dependence of the metric, and the trajectory of the particle becomes gauge–fixing independent.

In the present letter we will find similar results for a Yang-Mills theory. Instead of introducing a new definition for the quantum effective action, we will consider a field theory involving a set of classical test fields interacting with a quantum background. We study particularly the case of classical matter test fields interacting with a pure Yang–Mills environment. In that context, test fields could be interpreted as a classical device “measuring” physical quantities depending on the Yang–Mills degrees of freedom.

BRST–invariance of the classical effective action, when combined with the constraints imposed by the classical nature of the device, yields a set of “generalized” Nielsen identities expressing how does the dynamical evolution of the test fields depends on the choice of the gauge–fixing conditions. As it will be shown, the evolution of the classical device does not depend on the gauge–breaking term, even when the equations of motion of the quantum degrees of freedom do so. This problem has also been analyzed by Kazakov and Pronin  using a different approach, and we will comment on this in the conclusions.

The paper is organized as follows. We first review how the Yang–Mills gauge system could be quantized according to the BRST–quantization procedure. Then, we derive the generalized Nielsen identity which governs, as we have mention, the gauge dependence of the quantum effective action. Finally, we explicitly show how the dynamics of the test fields is gauge–fixing independent.

## II A generalized Nielsen identity

We will consider a Yang-Mills theory coupled to classical matter fields. Since we are interested in the dynamical evolution of the classical fields (considered as a classical device degrees of freedom), it will be useful to decompose the action into two terms***Unless noted otherwise, we will use De Witt’s condensed notation: indices will stand for all attributes of the fields and summation and integration over repeated indices will allways be understood. In addition, we will omit any kind of index if not strictly necessary. For example, we will write $`A`$ instead of $`A_\mu ^a(x)`$.:

$`𝒮[\varphi ,A]=𝒮_{\text{CD}}\left[\varphi \right]+𝒮_\text{Q}[\varphi ,A]`$ (1)
The first term describes the free evolution of the classical device, while the second one describes the Yang–Mills environment and gives account of the interaction between both gauge and classical fields. Fields $`A`$ can be freely thought as standing for gauge fields and for any other quantum matter fields, but since the consideration of other quantum degrees of freedom is straightforward, we will explicitly exclude them.

Therefore, we assume that

$`𝒮_\text{Q}=𝒮_{\text{YM}}\left[A\right]+\lambda 𝒮_{\text{INT}}[\varphi ,A]`$ (2)
$`𝒮_{\text{YM}}`$ being the pure Yang–Mills free action and $`𝒮_{\text{INT}}`$ an interaction term. We have introduced the real number $`\lambda `$ in order to parametrize the interaction strength, which we will assume to be weak.

Gauge–fixing is implemented by introducing into the classical action a gauge–breaking term depending on the gauge fields. According to the BRST–quantization scheme, in order to construct this term it is useful to extend the field–configuration manifold by considering three new fields: the Fadeev–Popov fermionic ghost and anti–ghost fields, $`\omega `$ and $`\omega ^{}`$, and the bosonic auxiliary Nakanishi–Lautrup fields, $`h`$, all of them carrying the group index .

Although the gauge–fixing term is not invariant under gauge transformations, it is required to be a BRST–invariant functional on the extended field–space. BRST–symmetry is defined in terms of a non–linear operator $`s`$, the so called Slavnov operator, according to

$`\delta _{\text{BRST}}=ϵs`$ (3)
where $`ϵ`$ is an infinitesimal (global) fermionic parameter and the Slavnov operator acts on the fields in the following way:

$`s\varphi _\alpha =i\omega _a\left[t_a\right]_{\alpha \beta }\varphi _\beta `$ (4)
$`sA_{a\mu }=\left(D_\mu \omega \right)_a=_\mu \omega _a+f_{abc}A_{b\mu }\omega _c`$ (5)
$`s\omega _a={\displaystyle \frac{1}{2}}f_{abc}\omega _b\omega _c`$ (6)
$`s\omega _a^{}=h_a`$ (7)
$`sh_a=0`$ (8)
Here the $`t_a`$ are matrices carrying the fully reducible representation of the gauge group when acting on matter fields, $`f_{abc}`$ are the group structure constants and $`D_\mu `$ is, as usual, the covariant derivative in the adjoint representation.

If gauge–fixing at a classical level is imposed through conditions

$`f\left[A\right]=0`$ (9)
the gauge–fixing action reads

$`𝒮_{\text{GF}}[A,\omega ,\omega ^{},h]=h_af_a+{\displaystyle \frac{1}{2}}\alpha h_ah_a+\omega _a^{}{\displaystyle \frac{\delta f_a}{\delta A_{b\mu }}}\left(D_\mu \omega \right)_b`$ (10)
where $`\alpha `$ is an arbitrary parameter Notice that when integrated out in the path integral, Nakanishi-Lautrup auxiliary fields $`h`$ reproduce the usual gauge-breaking term, quadratic in the functions fixing the gauge, $`f`$.. The gauge–fixed action or classical effective action is, therefore,

$`[\varphi ,A,\omega ,\omega ^{},h]=𝒮_{\text{CD}}+𝒮_{\text{YM}}+\lambda 𝒮_{\text{INT}}+𝒮_{\text{GF}}`$ (11)
BRST–transformations acting on the physical sector are simply reparametrizations of gauge transformations, implying that the gauge–invariant classical action $`𝒮`$ is also BRST–invariant. In fact, Fadeev–Popov ghost fields were introduced in order to realize the local gauge–invariance of the classical action as a global symmetry of the theory when defined on both the physical and unphysical sectors.

Anti–ghost and Nakanishi–Lautrup fields, on the other hand, were introduced in order to ensure the Slavnov operator nilpotency, i.e.,

$`s^2=0`$ (12)
and to define the gauge–fixing condition as a Slavnov-variation. In fact, it is straightforward to show that

$`𝒮_{\text{GF}}=s\mathrm{\Psi }[A,\omega ,\omega ^{},h]`$ (13)
where we have defined

$`\mathrm{\Psi }[A,\omega ^{},h]=\omega _a^{}f_a+{\displaystyle \frac{1}{2}}\alpha \omega _a^{}h_a`$ (14)
These properties imply the BRST–invariance of the gauge–breaking term and, therefore, of the complete classical effective action.

The classical nature of the fields describing the device allows us, when calculating the connected vacuum persistence amplitude, to sum over all connected Feynman graphs excluding those diagrams involving loops with internal legs representing matter propagators. Its path integral representaton is, then, the usual one with integration just over gauge and unphysical fields:

$`𝒲[\varphi ,J]=i\mathrm{ln}{\displaystyle \left[d\chi \right]\mathrm{exp}i\left\{+J_n\chi _n\right\}}`$ (15)
where, we are denoting by $`\chi _n`$ all fields but the classical ones, index $`n`$ running over all attributes of the fields, and $`J`$ are external sources coupled to the quantized fields.

The corresponding expression for the expectation value of an arbitrary functional $``$ defined on the extended field–space is

$`=e^{i𝒲}{\displaystyle \left[d\chi \right]\mathrm{exp}i\left\{+J_n\chi _n\right\}}`$ (16)
As can be seen from the equation above, the free action for the classical fields has no direct effect on expectation values, since classical configurations are not integrated and the purely classical contribution to $``$, $`𝒮_{\text{CD}}`$, is cancelled by normalization. Therefore, for simplicity, we will neglect such contribution.

The quantum effective action is defined as the sum of all 1–particle irreducible graphs without loops with matter legs and, formally, it is given by the Legendre functional transform of $`𝒲`$,

$`\mathrm{\Gamma }[\varphi ,\overline{\chi }]=𝒲J_n\overline{\chi }_n`$ (17)
From Eq. (17) it follows that $`\overline{\chi }`$ represents the expectation value of field $`\chi `$, since

$`\overline{\chi }_n=()^\chi {\displaystyle \frac{\delta 𝒲}{\delta J_n}}`$ (18)
where functional derivatives are acting on the right and $`()^\chi =1`$ if the field is bosonic and $`()^\chi =1`$ otherwise.

A path integral self–contained representation of the quantum effective action can be obtained by using

$`{\displaystyle \frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}}=J_n`$ (19)
Introducing these expressions into Eq. (15) it follows that

$`\mathrm{\Gamma }=i\mathrm{ln}{\displaystyle \left[d\chi \right]\mathrm{exp}i\left\{\frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}\left(\chi _n\overline{\chi }_n\right)\right\}}`$ (20)
Expectation values in terms of the quantum effective action are thus given by

$`=ei\mathrm{\Gamma }{\displaystyle \left[d\chi \right]\mathrm{exp}i\left\{\frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}\left(\chi _n\overline{\chi }_n\right)\right\}}`$ (21)
We would like to compute the variation in the quantum effective action due to a change in the gauge–fixing conditions $`ff^{}=f+\mathrm{\Delta }f`$ and $`\alpha \alpha ^{}=\alpha +\mathrm{\Delta }\alpha `$, or, in other words, $`\mathrm{\Psi }\mathrm{\Psi }^{}=\mathrm{\Psi }+\mathrm{\Delta }\mathrm{\Psi }`$.

Let us label the modified quantum effective action and expectation values with a prime. Then, we have

$`\mathrm{\Gamma }^{}=i\mathrm{ln}{\displaystyle \left[d\chi \right]\mathrm{exp}i\left\{+s\mathrm{\Delta }\mathrm{\Psi }\frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}\left(\chi _n\overline{\chi }_n^{}\right)\right\}}`$ (22)
where we have set the external sources to be the same as those switched–on for the unchanged gauge condition, i.e.,

$`{\displaystyle \frac{\delta \mathrm{\Gamma }^{}}{\delta \overline{\chi }_n^{}}}=J_n`$ (23)
Substracting Eq. (20) from Eq. (22) it follows that

$`\mathrm{\Delta }\mathrm{\Gamma }=i\mathrm{ln}\mathrm{exp}i\left\{s\mathrm{\Delta }\mathrm{\Psi }\right\}+{\displaystyle \frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}}\mathrm{\Delta }\overline{\chi }_n`$ (24)
where $`\mathrm{\Delta }\overline{\chi }=\overline{\chi }^{}\overline{\chi }`$.

Up to first order in $`\mathrm{\Delta }\mathrm{\Psi }`$, Eq. (24) reduces to

$`\mathrm{\Delta }\mathrm{\Gamma }=s\mathrm{\Delta }\mathrm{\Psi }+{\displaystyle \frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}}\mathrm{\Delta }\overline{\chi }_n`$ (25)
where now $`\mathrm{\Delta }\overline{\chi }_n`$ denotes the first order variation of the mean fields.

The so called Nielsen identity is simply the explicit form of this last equation. Performing a BRST–transformation in Eq. (21) with $`=\mathrm{\Psi }`$ and making use of the fact that BRST–transformations preserve volume in the configuration space (even when restricted to the quantum sector) it follows that

$`\mathrm{\Delta }\mathrm{\Psi }=e^{i\mathrm{\Gamma }}{\displaystyle \left[d\chi \right]\mathrm{exp}i\left\{[\varphi ,\chi +ϵs\chi ]\frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}\left(\chi _n+ϵs\chi _n\overline{\chi }_n\right)\right\}\mathrm{\Delta }\mathrm{\Psi }\left[\chi +ϵs\chi \right]}`$ (26)
Now, using the BRST–invariance of the classical effective action,

$`[\varphi ,\chi +ϵs\chi ]=[\varphi ,\chi ]ϵ{\displaystyle \frac{\delta }{\delta \varphi _\alpha }}s\varphi _\alpha `$ (27)
we get

$`\mathrm{\Delta }\mathrm{\Psi }=\mathrm{exp}i\left\{ϵ{\displaystyle \frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}}s\chi _nϵ{\displaystyle \frac{\delta }{\delta \varphi _\alpha }}s\varphi _\alpha \right\}\left(\mathrm{\Delta }\mathrm{\Psi }+ϵs\mathrm{\Delta }\mathrm{\Psi }\right)`$ (28)
Expanding the exponential in Eq. (28), it follows that

$`\mathrm{\Delta }\mathrm{\Gamma }=i{\displaystyle \frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}}\left(s\chi _n\right)\mathrm{\Delta }\mathrm{\Psi }+{\displaystyle \frac{\delta \mathrm{\Gamma }}{\delta \overline{\chi }_n}}\mathrm{\Delta }\overline{\chi }_n+i{\displaystyle \frac{\delta }{\delta \varphi _\alpha }}\left(s\varphi _\alpha \right)\mathrm{\Delta }\mathrm{\Psi }`$ (29)
This is the generalized Nielsen identity we have announced in the introduction. It controls the gauge dependence of the quantum effective action and it is the starting point for the demonstration of the gauge–fixing independence of any observable magnitude. In the absence of classical fields, the third term in the r.h.s of Eq. (29) vanishes, and the usual Nielsen identity is recovered . In that particular case (no classical fields) one can infer from the above identity the gauge–fixing independence of spontaneous symmetry breaking, Higgs masses , nucleation rates , etc.

## III Gauge–fixing independence of test fields

We will now show that, up to first order in the interaction–strenght parameter $`\lambda `$, the dynamics of the classical fields turns out to be gauge–fixing independent when the mean values of the quantum fields are on–shell. That is, the explicit gauge–fixing dependence of the mean values cancels out the explicit dependence of $`\mathrm{\Delta }\mathrm{\Gamma }`$.

Keeping only first order terms in $`\lambda `$ is justified by the fact that we are assuming that the classical field have no influence on quantum mean values. Under these conditions, that we will refer as the test field conditions, the quantum effective action has two main contributions:

$`\mathrm{\Gamma }=\mathrm{\Gamma }^0\left[\overline{\chi }\right]+\lambda \mathrm{\Gamma }^1[\varphi ,\overline{\chi }]+𝒪\left(\lambda ^2\right)`$ (30)
where $`\mathrm{\Gamma }^0`$ is the quantum effective action for the free Yang–Mills background and $`\mathrm{\Gamma }^1`$ involves those terms describing the evolution of matter and its interaction with gauge fields. In addition, the on–shell configurations of the quantized fields are those obtained by solving the free Yang–Mills equations of motion,

$`{\displaystyle \frac{\delta \mathrm{\Gamma }^0}{\delta \overline{\chi }}}\left[\overline{\chi }^0\right]=0`$ (31)
Eq. (30) and Eq. (31) imply that we can freely add to the free on–shell mean fields $`\overline{\chi }^0`$ an arbitrary term linear in $`\lambda `$, since any first order correction to these configurations has a second order effect in the final expression of the quantum effective action for matter, i.e.,

$`\mathrm{\Gamma }_{\text{on–shell}}=\mathrm{\Gamma }[\varphi ,\overline{\chi }^0]\mathrm{\Gamma }[\varphi ,\overline{\chi }^0+\lambda \xi ]`$ (32)
where we have denoted by $`\xi =\xi [\varphi ,\overline{\chi }^0]`$ this arbitrary additional term. Accordingly,

$`\mathrm{\Delta }\mathrm{\Gamma }_{\text{on–shell}}=\mathrm{\Delta }\mathrm{\Gamma }[\varphi ,\overline{\chi }^0]\mathrm{\Delta }\mathrm{\Gamma }[\varphi ,\overline{\chi }^0+\lambda \xi ]`$ (33)
The free Yang–Mills quantum effective action on–shell is gauge–independent. Moreover, the variation of the mean fields due to changes in the gauge–fixing conditions, $`\mathrm{\Delta }\overline{\chi }`$, vanishes on–shell for the free case. Therefore, from Eq. (29) we obtain

$`\mathrm{\Delta }\mathrm{\Gamma }[\varphi ,\overline{\chi }^0+\lambda \xi ]=i\lambda \left[{\displaystyle \frac{\delta ^2\mathrm{\Gamma }^0}{\delta \overline{\chi }_m\delta \overline{\chi }_n}}\xi _m+{\displaystyle \frac{\delta \mathrm{\Gamma }^1}{\delta \overline{\chi }_n}}\right]\left(s\chi _n\right)\mathrm{\Delta }\mathrm{\Psi }^0+i\lambda {\displaystyle \frac{\delta 𝒮}{\delta \varphi _\alpha }}\left(s\varphi _\alpha \right)\mathrm{\Delta }\mathrm{\Psi }^0`$ (34)
Here derivatives of the effective action are evaluated at $`\chi ^0`$ and the superscript on the brackets means that expectation values are calculated neglecting the interaction between matter and gauge fields.

The functions $`\xi `$ still remain arbitrary. So, it is possible to choose them such that they cancel the r.h.s of the equation above. With this choice it immediately follows that

$`\mathrm{\Delta }\mathrm{\Gamma }_{\text{on–shell}}=0`$ (35)
showing that the dynamics of the test field is, up to first order in $`\lambda `$, gauge–fixing independent.

## IV Conclusions

Being gauge–fixing dependent, the mean fields in Yang-Mills theories have no physical meaning. Therefore, to analyze quantum effects it is not enough to compute the effective action and solve the quantum corrected equations for the mean fields. It is also necessary to extract physical information from them. In this paper we have shown that a way of doing this is to couple classical test fields to the Yang-Mills fields. The dynamics of the test fields is gauge–fixing independent, and therefore physically relevant. These results are in tune with previous ones obtained in the context of semiclassical gravity .

In Ref. , the authors analyzed the same problem addressed here. Using a Slavnov identity for the vacuum persistence amplitude $`𝒲`$, they showed that the dynamics of the classical fields is gauge–fixing independent in the low energy limit of power-counting renormalizable theories. In other words, they showed that within these reasonable assumptions the third term in the r.h.s of Eq. (29) vanishes. In this paper we presented a different calculation based on Nielsen identity for the effective action. In our approach we did not make any assumption about renormalizability. This may be very useful for the analysis of the gauge–fixing independence in semiclassical gravity, since the results are apparently dependent on the classical device (see Refs.  and ).

We have not taken into account the divergences present in any field theory. All our formal calculations should be understood with a regularization that does not break gauge symmetry. Moreover, when considering classical fields, it may be necessary to add appropiate counterterms to the action of the classical field. We will present some specific examples in a forthcoming publication.

Acknowledgements This work was supported in part by CONICET, UBA, and Agencia Nacional de Promoción Científica y Tecnológica. S.I. thanks FOSDIC foundation and ARAGON foundation for support.


text:
# The mass donor of Scorpius X-1 revealed

## 1 Introduction

Scorpius X-1 is the prototype low-mass X-ray binary (LMXB), consisting of a neutron star accreting matter from a Roche lobe filling companion star. It is the brightest persistent X-ray source in the sky and has been the target of detailed analysis for the last 35 years in all energy bands, from radio to X-rays. An orbital period of 18.9 hr was reported by Gottlieb, Wright & Liller (1975) from brightness eye estimates on 1068 plates during the interval 1890-1974. The optical B-band light curve shows a 0.13 mag amplitude modulation (Augusteijn et al. 1998) which is being interpreted as the visibility of the X-ray heated companion. Radial velocity curves of HeII $`\lambda `$4686 and HI confirmed the orbital period and indicated that the inferior conjunction of the emission line regions are close to the photometric minimum and, hence, they must originate near the compact object (e.g. LaSala & Thorstensen 1985). Bradshaw et al. (1999) measured the trigonometric parallax of Sco X-1 using VLBA radio observations and deduce a distance of $`2.8\pm 0.3`$ kpc. Intensive radio observations were also used to measure the properties of the twin radio lobes around the source which are inclined at an angle of $`44\pm 6^{}`$ relative to the line of sight (Fomalont et al. 2001). Despite intensive efforts, spectroscopic signatures of the companion star have not yet been observed in optical-IR data (e.g. Schachter, Filippenko & Kahn 1989; Bandyopadhyay et al. 1997,1999). Here we present high resolution spectroscopy of Sco X-1 which enable us to detect the companion star for the first time.

## 2 Observations and reduction

The phase resolved spectroscopy of Scorpius X-1 was obtained with the 4.2m William Hershel Telescope on La Palma in combination with the ISIS double beam spectrograph. The R1200B grating centred at 4601Å delivered a wavelength coverage of 4150-5050Å at 0.45Å/pixel on the 2048x4096 pixel EEV CCD detector. A 1.2” slit width resulted in a spectral resolution of 0.84Å, corresponding to 55 km s-1 at our central wavelength. The data were part of a campaign to look for circular polarisation from accreting binaries, and to this end a quarter-wave plate and a Savart calcite slab were placed in the optical path (see Tinbergen & Rutten (1992) for more details). The slit position angle was adjusted to remain close to parallactic throughout the observations. A total of 137 spectra were obtained in the course of three consecutive nights covering 75% of the 18.9 hour orbital cycle. A journal of observations can be found in Table 1.

The insertion of the calcite slab in the light path results in the projection of two target beams on the detector. The intensity ratio then represents the fraction of circular polarisation. For the analysis presented in this Letter, we ignored the polarisation characteristics of the light, and combined the extracted spectra from both beams. Frames were first de-biased using a median bias frame obtained by combining 10-15 individual bias exposures. The overscan strip was then used to subtract any residual bias from each frame. A median of 29 Tungsten exposures was constructed at each night in order to perform flat field correction. Each beam was then optimally extracted. Some frames were affected by transient CCD pickup noise producing variable bias structure at the level of 3-5 ADU. For those frames affected (around 8 on the second night and 10 on the third night), we introduced an additional reduction step before optimal extraction that subtracted the pickup noise using a 2nd order polynomial fit to each CCD row. Regular CuAr arclamp exposures allowed us to establish an accurate wavelength scale for each spectrum. Finally, a wide slit exposure of the flux standard BD28+4211 (Oke 1990) was used to perform flux calibration using the MOLLY data analysis package. The two extracted spectra for each frame were then added to produce the final set of 137 calibrated Sco X-1 spectra.

## 3 Analysis

### 3.1 The emission line spectrum

The optical spectrum of Sco X-1 is dominated by strong and broad emission lines from the Balmer series as well as HeI/HeII. However, closer inspection revealed a large number of weaker and very narrow emission line features that showed significant Doppler motions as a function of orbital phase. In particular, the strong Bowen blend near 4640Å was resolved into an underlying broad component as well as several narrow components from the individual Bowen transitions. Broad and highly variable emission around 4640Å was already noted by Sandage et al. (1966) in the paper discussing the identification of the optical counterpart of Sco X-1. A more detailed investigation of the same data by Westphal, Sandage & Kristian (1968) did also indicate complex and strongly time dependent fine structure in the broad emission structures and some preliminary evidence for velocity changes in the strong Balmer and HeII lines. More recently, Bowen emission in Sco X-1 was noted by Willis et al. (1980) while Schachter, Filippenko & Kahn (1989) discuss the Bowen fluorescence process in Sco X-1 in detail. However, neither had the spectral resolution to resolve the individual components. We will see in the next sections that these narrow emission features can be attributed to the irradiated companion star, thus revealing a direct signature from the mass donor in Sco X-1 for the first time. In Figure 1 we present the average normalised spectrum of Sco X-1 in the rest frame of the companion star to facilitate the identification of the narrow features. Most lines were identified using the planetary nebulae emission line lists from Kaler (1976) as well as the Kurucz atomic line list. Many narrow lines from OII are present as well as a few SiIII, CII and NIII transitions.

### 3.2 Bowen emission from the donor

In order to establish the origin of the narrow emission line components, we measured the velocity of the narrow Bowen components as a function of phase. As can be seen in Figure 1, the strongest Bowen components are the two NIII components at 4634.13Å and 4640.64Å, and the CIII components at 4647.4/4650.1Å. In Figure 2, we display the Bowen blend and HeII4686 emission in the form of a trailed spectrogram. All the individual spectra were first normalised to the continuum using a 3rd order polynomial fit. The two NIII components as well as the CIII component at 4647Å clearly move in phase with each other, and are extremely narrow. In the background more diffuse emission can be seen to move roughly in anti-phase with these sharp components. For comparison, the broad and weakly double peaked HeII line shows completely different line kinematics.

The velocities of the various components were measured using multiple Gaussian fits to the individual spectra. At first we fitted the Bowen profiles using 3 narrow Gaussians corresponding to the 3 strongest Bowen components as well as an underlying broad component. The FWHM of the Gaussians were determined from a fit to the average Bowen blend profile and fixed to 80 km s-1 for the narrow components and 1550 km s-1 for the broad component. The position and strength for each Gaussian was a free parameter for each individual spectrum. The derived radial velocities of the sharp components were identical within the error bars. We thus decided to reduce the number of free parameters in our fits and give the three narrow Gaussians a common radial velocity, but an independent strength. The 6 parameters were optimised for each observed spectrum through least square fitting to determine the common velocity of the three narrow components and its associated formal error.

Figure 3 plots the derived radial velocity curve of the Bowen components together with a least squares sinusoidal fit. The best fit gives a velocity amplitude of $`77.2\pm 0.4`$ km s-1 with a mean velocity of $`113.8\pm 0.6`$ km s-1. Given the extreme narrowness of the components, they cannot originate from the accretion flow or hot-spot that is expected to be responsible for the broad emission line components. Such narrow emission components are, however, regularly seen in the line profiles of cataclysmic variables where they originate from the irradiated front side of the companion star (e.g. Harlaftis et al. 1999, Schwope et al. 2000). This has also been observed in the intermediate mass X-ray binary Her X-1 (Still et al. 1997), where narrow Bowen blend components from the mass donor are present. An origin on the mass donor is furthermore supported by the fact that the crossing of the emission components from blue shift to red shift occurs near minimum light, and that the strength of the emission is weakest then, since we are looking at the unirradiated backside of the secondary. The inferred systemic velocity of $`\gamma =113.8\pm 0.6`$ km s-1 furthermore agrees well with previous estimates using the strong emission lines (e.g. Lasala & Thorstensen 1985). We thus have established a radial velocity curve of the mass donor in Sco X-1 for the first time. The radial velocity curve directly gives us an unbiased value for the systemic velocity of the binary and establishes the correct absolute orbital phases. From the sinusoidal fit we established the following orbital ephemeris which we will use throughout this paper;

$$T_0(HJD)=2451358.568(3)+0.787313(1)E$$

where we took the value for the orbital period as derived by Gottlieb, Wright & Liller (1975). Using our ephemeris, the phase of minimum light as established by Gottlieb, Wright & Liller corresponds to an absolute phase of $`\varphi =0.04\pm 0.04`$, where we have allowed for the uncertainties in both $`T_0`$ and $`P`$. This confirms that the photometric modulation is indeed related to the X-ray heated hemisphere of the donor star. $`T_0`$ values based on the inferior conjunction of the HeII $`\lambda `$4686 emission, on the other hand, are delayed by $`0.10\pm 0.02`$ (Cowley & Crampton 1975) and $`0.08\pm 0.02`$ (LaSala & Thorstensen 1985), indicating that the emission line regions trail the compact object. We will revisit these emission line velocities in Section 3.3.

Since we have detected narrow lines from the mass donor in emission rather than absorption, they must originate from the front half of the Roche lobe. The derived radial velocity amplitude is thus biased towards lower values depending on the detailed distribution of the line emission over the Roche lobe surface. This in analogy with the bias towards larger velocities when using absorption lines that are predominantly formed near the backside of the Roche lobe (e.g. Wade & Horne 1988). The fact that the radial velocity curve is not strictly sinusoidal also suggests that the emission is not distributed uniformly. However, allowing for an ellipticity in the fit does not significantly improve the $`\chi ^2`$ of the fit. We can thus constrain the true velocity of the centre of mass of the mass donor ($`K_2`$) to be $`K_2>77.2`$ km s-1. Without any knowledge of the mass ratio and the extent of disc shadowing effects in Sco X-1, it is very difficult to quantify the K-correction that needs to be applied to the Bowen blend velocities in order to define the true $`K_2`$. A more detailed modelling of the phase dependence of the emission from the mass donor, both in terms of velocity as well as strength is required, which will be discussed in a future paper.

### 3.3 The radial velocity of the primary

Direct inspection of the trailed spectra (Figure 2) clearly shows that the HeII $`\lambda `$4686 line is anti-phased with the CIII/NIII narrow emissions and, therefore, it must come from near the compact object. Significant phase shifts between the line core and centroid have been reported, due to possible contamination by complex variable hot-spots (e.g. Cowley & Crampton 1975). Therefore, we have followed the double-Gaussian technique to estimate the velocity semi-amplitude of the compact object $`K_1`$ from the line wings (see Schneider & Young 1980 for details). We employed a two Gaussian band-pass with FWHM=100 km s-1 and Gaussian separations $`a=2001000`$ km s-1 in steps of 100 km s-1. Radial velocity curves of different line sections yield consistent results with velocity semi amplitudes in the range 50-56 km s-1 and blue-to-red crossing phases 0.64-0.60. Phase delays of $`0.10.2`$ relative to the expected motion of the compact object, are typically observed in cataclysmic variables (CVs), probably due to residual hot-spot contamination. We have also attempted to extrapolate the velocity points towards phase 0.5 using the light-centre technique (see Marsh 1988 for details) but the method fails given the very small derived phase drift as we move from the line core into the wings. Applying the same technique to the H$`\beta `$ line produces similar values for the line core, however the phase offset increases dramatically in the line wings. We therefore choose to use the HeII lines as our basis for an estimation of $`K_1`$. The bottom panel of Figure 3 presents the radial velocity curve of HeII $`\lambda `$4686 for $`a=600`$ km s-1, before velocity points start to be corrupted by continuum noise. A formal sine-wave fit provides $`K=53\pm 1`$ km s-1 which we take as an upper limit to the true $`K_1`$.

### 3.4 Doppler mapping

Many of the narrow lines that can be identified in Figure 1, move in phase with the secondary star and thus are also the result of reprocessed emission from the irradiated front side of the Roche lobe. Unfortunately, due to weakness of the lines, a Gaussian fit to each spectrum is not possible. Instead, we use Doppler tomography (Marsh & Horne 1988) to measure the radial velocity amplitudes of the many weak narrow emission lines that are present. By mapping the observed data onto a velocity coordinate frame, Doppler mapping makes use of all data at once, and can thus be used for features that are too weak to be separated in each individual spectrum. One effectively resolves the distribution of line emission in the corotating frame of the binary system, providing an excellent tool for identifying the origin and kinematics of the various emission components. It also allows us to map the emission line distribution from the broad HeI,HeII and Balmer lines. Secondary star emission is readily identified in Doppler tomograms since the solid body rotation of the Roche lobe is mapped to a corresponding Roche lobe area along the positive $`V_y`$ axis. We employed a maximum entropy implementation of Doppler tomography whereby the data is fitted under the added constraint of maximising the entropy, i.e. image smoothness of the tomogram (Marsh & Horne 1988). This reduces the presence of noise artifacts in the recovered tomograms and allows a simultaneous fit to a number of heavily blended lines.

To check that the method of measuring the velocity of the narrow emission lines using tomography is consistent with the method of employing (multiple) Gaussian fits, we started by producing tomograms for the Bowen blend components. The Bowen blend data was fitted simultaneously with three Doppler images corresponding to the rest wavelengths of the three strongest Bowen emission components. The tomograms revealed the secondary star emission as a sharp spot along the $`V_y`$ axis, and a 2D Gaussian fit was used to accurately measure the position of the spot. This lead to inferred velocities of $`76\pm 1`$, $`76\pm 1`$ and $`77\pm 1`$ km s-1 respectively, confirming that this method can be used to extract reliable radial velocities. We then repeated the same procedure for a range of other weak emission lines present in the spectrum of Sco X-1. The inferred velocities for emission from the mass donor spanned from 66 km s-1 for SiIII at 4568Å, 78 km s-1 for OII doublet at 4415Å to 87 km s-1 for NIII at 4379Å. An example tomogram showing secondary star emission from the NIII line at 4514Å is plotted in Figure 4. The fitted velocity based on this tomogram gives 79 km s-1. Unfortunately, the width of the narrow components are of the order of our instrumental resolution and so are not well resolved. However, since only the front half of the Roche lobe can contribute to the line emission, we can confidently increase our lower limit to $`K_2>87`$ km s-1. This technique in conjunction with higher spectral resolution data could be used to map the emission on the Roche lobe as a function of ionisation potential such as done in for example Harlaftis (1999), and provide even more stringent constraints to the true value of $`K_2`$.

In Figure 4 we also present Doppler tomograms of the strong and broad H$`\beta `$, HeII4686 and HeI4921 lines for comparison. Clearly their line dynamics are radically different and are dominated by contributions from the accretion disc around the primary. However, significant asymmetries are present in all lines, leading to localised hot-spots in the tomograms. In the case of HeII at 4686Å, we can identify a clear emission contribution from the secondary star, whereas the Balmer and HeI lines do not show a secondary star emission component. If anything, the H$`\beta `$ tomogram indicates a depression of line flux at the location of the mass donor. The tomograms directly illustrate that the use of emission line velocities as a measure of the radial velocity amplitude of the compact object is severely affected and distorted by asymmetries in the line profiles. Indeed, our analysis in Section 3.3 revealed significant phase offsets between the phasing of the secondary star components and the broad emission lines. The different phase offsets that exist between the velocities of the H$`\beta `$ line a versus HeII are due to the fact that the HeII is mainly distorted by emission from the mass donor, whereas the H$`\beta `$ line is distorted by a spot in the lower left quadrant of the Doppler image. The fact that our data reveals the same phase shifts as found by Lasala & Thorstensen (1985), suggest this asymmetry is a persistent feature in Sco X-1.

The complex morphology of the Doppler tomograms complicates the reliable estimation of $`K_1`$. If the emitting gas was symmetrically distributed around the primary, the Doppler image would reveal a circular distribution centred on $`V_x=0,V_y=K_1`$. In order to estimate the true centre of the emission line distribution, we subtracted the symmetrical component from the H$`\beta `$ Doppler maps and inspected the residuals. We cycled the assumed centre of symmetry between -100 and +25 km s-1 in steps of 2 km s-1 and measured the mean of the residuals at high velocities in the upper right quadrant which is not affected by the spot. The mean residuals show a pronounced minimum around an assumed centre of symmetry of $`V_y40`$ km s-1. This suggests that the true value of $`K_1`$ is indeed closer to 40 km s-1 for Sco X-1.

## 4 Discussion

We have presented the first direct detection of the mass donor in Sco X-1 by resolving emission components originating from the irradiated front side of its Roche lobe. Radial velocity fits were used to establish an absolute orbital ephemeris and measure the systemic velocity to high accuracy; $`\gamma =113.8\pm 0.6`$ km s-1. A lower limit to the radial velocity of the mass donor is given by the radial velocity amplitude of the sharp Bowen blend emission components which leads to $`K_2>77`$ km s-1. Detection of secondary star emission at even higher velocities in other transitions lead to a more stringent lower limit of $`K_2>87`$ km s-1. The strong broad emission line show orbital motions roughly in anti-phase with the secondary star. We confirm significant phase shifts between the radial velocity curves of the strong lines and the absolute ephemeris. Doppler tomography reveals that these phase shifts are due to persistent asymmetries in the emission line distribution around the compact object. The formal double Gaussian method leads to a firm upper limit to the primary radial velocity amplitude of $`K_1<53`$ km s-1. A more reliable value is derived by searching for the optimal centre of symmetry in the accretion disc emission which leads to an estimated $`K_1`$ value of $`40\pm 5`$ km s-1. Our absolute ephemeris confirms previous suggestions that the phase of optical minimum light corresponds closely to orbital phase zero, when the contribution from the heated mass donor is smallest.

The combination of our upper limit to $`K_1`$ and at the same time a lower limit to $`K_2`$ leads to a firm limit to the mass ratio of $`q=M_2/M_1<0.69`$ when using the formal values of $`K_1<53`$ and $`K_2>77`$ as derived from the Gaussian fits. Using the more restrictive values $`K_140`$, $`K_2>87`$, we derive a limit of $`q0.46`$. Another constraint is given by the fact that the observed emission originates from the front half of the Roche lobe and its velocity thus lies in between that of the true $`K_2`$ value and the velocity of the L1 point ($`V_{L1}`$). Since we observe emission at velocities as low as 66 km s-1, we can thus derive an upper limit on $`K_2`$ for a given mass ratio in order to make sure that the velocity of L1 is not greater than 66 km s-1. In Figure 5 we plot the various limits on $`K_2`$ as a function of mass ratio. As can be seen in the plot, the combination of $`V_{L1}<66`$ and $`K_2<K_1/q`$ leads to $`K_2<148`$ km s-1 regardless of the mass ratio. This upper limit proves interesting from the point of view of the recent inclination estimate based on the active radio lobes of Sco X-1 (Fomalont et al. 2001). If the orientation of the radio lobes corresponds to the rotation axis of the orbital plane, we can estimate the component masses using Kepler’s law. With a typical neutron star mass of $`M_11.4M_{\mathrm{}}`$, this inclination ($`44\pm 6^{}`$) predicts relatively high $`K_2`$ values across the allowed mass ratio range (Figure 5). This suggests that a slightly lower orbital inclination seems more likely unless the neutron star is atypical and significantly less massive than the Chandresekhar limit. However, given the uncertainty on the inclination, all constraints are still compatible with a 1.4 $`M_{\mathrm{}}`$ neutron star within 1$`\sigma `$. A likely set of parameters for Sco X-1 given the various constraints could be $`K_1=40`$ km s-1, $`K_2=133`$ km s-1, $`q=0.30`$ corresponding to component masses of $`M_1=1.4M_{\mathrm{}}`$ , $`M_2=0.42M_{\mathrm{}}`$ for an orbital inclination of $`38^{}`$. Given the orbital period of Sco X-1, the companion star must then be a significantly evolved subgiant having a radius of more than twice of the corresponding main sequence radius of $`0.5R_{\mathrm{}}`$. Its mean density is solely determined by the orbital period which gives $`\rho =0.31`$g cm-3 compared to $`5.6`$ g cm-3 for a $`0.42M_{\mathrm{}}`$ main sequence star. We note that these parameters are also consistent with Sco X-1 being a persistent X-ray binary, with an approximate mass transfer rate of $`\dot{M}_28\times 10^{10}M_{\mathrm{}}yr^1`$ using the prescription from King, Kolb & Burberi (1996). This is enough to maintain the irradiated-disc hotter than 6500 K everywhere avoiding global instabilities and thus outbursts.

Bandyopadhyay et al. (1997,1999) fail to detect any features from the companion star in their IR spectra of Sco X-1 at two epochs. Most notably, the CO band-head near 2.2$`\mathrm{\mu m}`$ that is present in late type stars is absent. However, the appearance of the donor star will be affected by irradiation and both epochs were taken near orbital phase 0.5 (using our derived ephemeris) when these effects would be particulary severe. In addition, the use of the CO-bands for spectral type classification can be misleading because their strength is strongly dependent on effective temperature and, furthermore, the C,O abundances can be significantly non-solar for companion stars in interactive binaries (e.g. Howell 2001). In order to derive more accurate system parameters, we need to be able to model the K-correction, and use higher spectral resolution data to resolve the emission across the Roche lobe for a range of transitions using the methods described in this paper. Detecting the companion star in absorption should be possible around true orbital phase zero when the effects of X-ray heating are minimal.

DS is supported by a PPARC Fellowship. Use of the MOLLY and DOPPLER software developed by T. R. Marsh is gratefully acknowledged. The William Hershel Telescope is operated on the island of La Palma by the Isaac Newton Group in the Spanish Observatorio del Roque de los Muchachos of the Instituto de Astrofisica de Canarias.


text:
# Layer Analysis of the Structure of Water Confined in Vycor Glass

## I  Introduction

The observation that in many real situations water is confined (in a rock, in a cell, in a microemulsion, in an ionic channel, in interstellar bodies etc.) explains the large interest devoted to structural and dynamical properties of water in restricted geometries. During the last decade indeed several experiments have been performed by using different techniques and different confining substrates, that have evidenced a rich variety of phenomena, sometimes even more puzzling than those known for bulk water. Moreover recent theoretical studies have evidenced for confined water a thermodynamics more complex than that of bulk water.

In particular the comparison of the properties of bulk and confined water that emerges from different experiments is sometimes misleading. As a matter of fact the slowing down of the translational and rotational motion upon confinement, evidenced by nuclear magnetic resonance (NMR) and quasi elastic neutron scattering (QENS), apparently contrasts with the lower average density deduced for confined water with respect to the bulk state by small angle neutron scattering (SANS). Moreover neutron diffraction (ND) experiments on pure $`D_2O`$ have been interpreted in terms of an increased number of hydrogen bonds (HB) upon confinement; while experiments exploiting the isotopic H/D substitution on water reveal a reduction of such bonds and a lower tetrahedral order, in agreement with X-ray diffraction. On the other hand the analysis of the temperature derivatives of the radial distribution functions (RDF) of confined and bulk $`D_2O`$ suggests that the structural rearrangement upon lowering the temperature is the same for the two systems. More recently the idea has been put forward that lowering the amount of water inside the confining matrix is equivalent to lowering the temperature in bulk water. Finally, besides and in partial disagreement with these interpretations of the experimental findings, two experimental evidences are well established:

* Confined water can be easily supercooled down to lower temperatures compared to the bulk.
* The lower is the hydration level, the lower is the ice nucleation temperature.

The observation that the density profile of water in restricted geometries is not uniform, whatever the substrate-water interaction is, suggests that most of the misfits between the experimental observations reported above are due to averaging the response of different water layers, that cannot be easily isolated in the experiments, unless an accurate study as a function of the hydration level is performed. Molecular dynamics (MD) simulations performed in realistic environments can be then of great help in better interpreting the experimental data. As a matter of fact the system that has been more widely used by the experimentalists to confine water, namely porous Vycor glass, has also the advantage of being a simple molecular system, that can be computer simulated. In the attempt of giving an harmonic interpretation of at least the structural properties of water in restricted geometries, we have performed a layer analysis of the microscopic structure of water in Vycor glass, at different temperatures and hydrations.

In Sec. II we briefly describe the simulation method. In Sec. III we discuss how the calculation of the pair correlation functions can be performed by taking into account the finite volume effects. In Sec. IV we introduce the layer analysis and present the main results. The last section is devoted to the conclusions.

## II Molecular dynamics of confined water

The behavior of water confined in the pores of Vycor glass is influenced by both the geometrical effects and the interaction with the hydrophilic surfaces. In order to account for these effects in computer simulation we constructed a single pore of silica which reproduces the most relevant average features of the pores of real Vycor glass. As described in more detail in a previous work , we carved a cylindrical pore of $`40`$ Å diameter in a cubic cell of silica glass obtained by the usual procedure of MD simulation. Then we prepared the cavity surface by removing the silicon atoms bonded to less than four oxygens. The oxygen atoms bonded to only one silicon (non bridging oxygens) were saturated with acidic hydrogens. We note that since the surface of the cavity is rough its actual volume $`V_p`$ is unknown and only roughly approximated to a lower value by the volume $`V_c`$ of a cylinder of radius $`R_c=20`$ Å.

Inside the pore a fixed number $`N_W`$ of water molecules is inserted and the MD simulation is performed at constant density $`\rho =N_W/V_c`$. We assume, according to the experiments, that at full hydration the density is $`\rho _f=0.0297`$ Å<sup>-3</sup>, corresponding to $`N_W=2600`$. In the following we will present results for $`N_W=2600`$ and $`N_W=1500`$ which is roughly the half hydration case.

Water-water and water-substrate interactions are respectively described by the SPC/E site model and by an empirical potential model, consisting of Lennard-Jones and Coulomb forces. The potential parameters are those used and tabulated in Ref  where further technical details can be found. During the MD runs the atoms of the Vycor glass are kept fixed. Periodic boundary conditions are applied along the axis of the cylinder ($`z`$\- direction). The motion is confined in the $`x`$-$`y`$ plane.

A snapshot from the simulation of $`1500`$ water molecules is presented in Fig. 1. Only water molecules are displayed, the hydrophilic nature of the Vycor surface is evident, since all water molecules are attracted toward the substrate.

## III Excluded volume effects on the pair correlation functions

The calculation of the site-site radial distribution functions (SSRDF) in computer simulation is not straightforward when dealing with a confined system, since excluded volume effects must be carefully taken into account.

From the MD simulation we can calculate in the usual way the average number $`n_{\alpha \beta }^{(2)}(r)`$ of sites of type $`\beta `$ lying in a spherical shell $`\mathrm{\Delta }v(r)`$ at distance $`r`$ from a site of type $`\alpha `$. Then normalizing to the average number of atoms of an ideal gas at the same density in the same spherical shell, one obtains

$$\stackrel{~}{g}_{\alpha \beta }\left(r\right)=\frac{n_{\alpha \beta }^{(2)}(r)}{\frac{N_\beta }{V_p}\mathrm{\Delta }v(r)},$$
(1)
where $`N_\beta `$ is the total number of $`\beta `$ sites and $`V_p`$ is the volume of the simulation cell.

At variance with a bulk liquid, if we consider a collection of non-interacting particles in a confining volume, where periodic boundary conditions are, for instance, only along the $`z`$-axis, as in our case, the *uniform* radial distribution function is not simply $`g_u(r)=1`$. It indeed depends on the geometry of the confining system and generally will not be a constant. Hence the functions defined in Eq. (1) must be further normalized to the uniform profile $`g_u(r)`$. In our case this is given by :

$$g_u(r)=\frac{V_p}{\left(2\pi \right)^3}d^3QP_{cyl}\left(Q\right)$$
(2)
$`P_{cyl}(Q)`$ is the form factor of the cylindrical simulation cell of height $`L`$ and radius $`R_c`$

$$P_{cyl}\left(Q\right)=_0^1𝑑\mu \left[j_0\left(\frac{\mu QL}{2}\right)\right]^2\left[\frac{2j_1\left(QR_c\sqrt{1\mu ^2}\right)}{QR_c\sqrt{1\mu ^2}}\right]^2$$
(3)
where $`j_n(x)`$ are the Bessel’s functions of order $`n`$.

The properly normalized SSRDF are then obtained as:

$$g_{\alpha \beta }(r)=\frac{\stackrel{~}{g}_{\alpha \beta }(r)}{f_cg_u(r)}.$$
(4)
The correction factor $`f_c`$ accounts for the roughness of the surface and the already discussed uncertainty in the volume determination. It is adjusted to give the corrected pair correlation functions oscillating around 1 at large $`r`$.

The corrected SSRDF for the full hydration case are shown in Fig. 2 and are compared to the corresponding functions of SPC/E water at ambient conditions. As discussed in a previous work  the modifications of the oxygen-oxygen (OO) and of the oxygen-hydrogen (OH) functions relative to bulk water are in good qualitative agreement with the experiments.  For instance the first minimum of the OO function becomes shallower and fills in and the H-bond peak becomes less intense upon confinement.

## IV Layering effect and structure of confined water

Looking at the density profile reported in the inset of Fig. 3 as a function of $`R=\sqrt{x^2+y^2}`$ we see that the density profile is very flat in the range $`0<R<15`$ Å and its value is in agreement with the density of confined water at full hydration observed in the experiments. For $`R>15`$ Å water adsorbs and a double layer structure is formed close to the surface. The double layer with density higher than the average extends for almost $`3`$ Å. A depletion layer of $`2`$ Å, due to the short range repulsion of the substrate is also visible.

We notice that the density profile is almost independent of the temperature.

As a consequence of the hydrophilic interaction a strong distortion of the hydrogen bond network of water in the layers close to the substrate is observed.  Moreover this layering effect has important consequences on the dynamical behaviour of water as recently shown.  It seems therefore appropriate to develop a layer analysis for the SSRDF by separating the contribution of the water molecules which spend most of the time in the internal layer ($`0<R<15`$ Å) from the contribution of the molecules belonging to the double layer or to the depletion layer.

### A Inner layer.

The SSRDF in the inner layer can be obtained from the MD data by using Eqs.( 1)-(4) where now the radius of the cylinder is $`R_c=15`$ Å.

In Fig. 3 we show the resulting $`g_{OO}(r)`$ for the inner layer at different temperatures and compare with the equivalent function of ambient temperature SPC/E water.

We notice that the $`g_{OO}(r)`$ of the confined system are very similar to those of bulk water. In particular present data at $`T=270`$ K superimpose to the oxygen-oxygen RDF calculated for bulk water at ambient conditions. For the other two SSRDF (not shown) we find the same result, suggesting that as far as the microscopic structure is concerned water confined in the middle of the pore behaves as bulk water at an higher temperature ($`\mathrm{\Delta }T30K`$). This result may explain why confined water can be more easily supercooled than the bulk.

### B Outer layer.

In the calculation of the SSRDF for the outer layer the geometry of the confining volume and the form factor appearing in Eq.(2) are different from those used in the previous case. Now the function $`g_u(r)`$ must be calculated in the region $`15<R<20`$ Å where the water is adsorbed on the surface. In doing so, we can assume that the uniform density of non interacting atoms is different from zero and constant in the range $`15<R<18`$ Å, neglecting the small contribution which comes from particles in the depletion layer $`18<R<20`$ Å. The form factor to be used is now that of two concentric cylinders of radius $`R_1=15`$ Å and $`R_2=18`$ Å respectively:

$$P_{diff}(Q)=\frac{1}{\left(V_2V_1\right)}\left[V_2P_{cyl}^{(1)}(Q)V_1P_{cyl}^{(2)}(Q)\right]$$
(5)
where $`V_i`$ is the volume of the cylinder of radius $`R_i`$ and $`P_{cyl}^{(i)}(Q)`$ is given by Eq.( 3) with $`R_c=R_i`$.

In Fig. 4 we report the RDF of the oxygen sites obtained with this procedure together with the initial distribution $`\stackrel{~}{g}_{OO}(r)`$ calculated according to Eq. (1) and the uniform profile $`g_u(r)`$ for the concentric cylinders. We notice that the correction for the excluded volume effects may still be not completely satisfactory in the region of the main peak, due to neglecting the presence of the depletion layer. In spite of this we can infer that the structure of water in the double layer close to the substrate is strongly distorted with respect to the bulk. The $`g_{OO}(r)`$ function does not show any feature typical of the tetrahedral arrangement of H-bonded molecules. In particular the second peak is shifted to higher distances and its intensity is much reduced with respect to the bulk water case. We observe also that the $`g_{OO}(r)`$ of the outer layer does not change much with the temperature, as can be seen in Fig. 5: only a sharpening of the main peak at the lowest temperature is visible.

The $`g_{OH}(r)`$ and $`g_{HH}(r)`$ functions calculated for the outer layer are reported in Fig. 6 at different temperatures. At variance with the $`g_{OO}(r)`$ these functions show the main peaks at about the same $`r`$-values as their analogous functions obtained for bulk water. Yet differences are observed in the relative intensity of the first two peaks: these may be partially ascribed to residual excluded volume effects due to the presence of the depletion layer. Also the $`g_{OO}(r)`$ and $`g_{OH}(r)`$ functions are weakly temperature dependent.

### C Half hydration.

The density profile calculated at half hydration ($`N_W=1500`$) evidence the presence of a double layer of adsorbed water molecules, with the same characteristics as in the full hydration case. Thus we can calculate the SSRDF for the outer layer by using the uniform profile calculated in the previous section for the full hydration case (Eq.5).

In Fig. 7 we compare the $`g_{OO}(r)`$ functions at the two hydration levels investigated, at room temperature. In Fig. 8 the same comparison is done for the $`g_{OH}(r)`$ and $`g_{HH}(r)`$ functions. It is clear from these figures that changing the hydration does not affect the SSRDF of the outer layer; the same evidence is found at the other investigated temperatures.

The SSRDF of the inner layer at half hydration are not presented, since the finite volume corrections cannot be calculated with enough accuracy when the density drops too rapidly (see the inset of Fig. 7)

## V Summary and Conclusions

We have presented the results of a layer analysis of the pair correlation functions of confined water obtained by computer simulation. Water is strongly adsorbed, due to the hydrophilic interaction with the substrate. Its density profile, which is almost independent of the temperature, shows the presence of a double layer of approximately $`5`$ Å close to the substrate that we call the outer layer. At full hydration water fills the pore and we can calculate the structure of the set of molecules in the inner layer by excluding the molecules in the outer layer. The SSRDF of the molecules in the inner layer are very similar to those of bulk water. In particular the structure of the confined water in the inner layer at $`T=270K`$ almost coincides with the structure of bulk water at ambient temperature, thus explaining why confined water can be supercooled down to lower temperatures than bulk water.

On the contrary the microscopic structure of water belonging to the outer layer differs from that of bulk water. In particular the oxygen-oxygen pair correlation function does not show any signature of the tetrahedral arrangement characteristic of bulk water. This is in agreement with experimental findings  and supported by previous computer simulation analysis of the distortion of the hydrogen bond network of confined water.  Moreover the SSRDF calculated for the outer layer are almost insensitive to temperature and hydration level. The first observation explains why the temperature derivatives of the RDF look so similar to those of bulk water. The second suggests that the structure of water in the inner layer can be safely studied in a real diffraction experiment, looking at the difference between the data collected at different hydration levels. We stress finally that the analysis of the dynamical behavior of the molecules confined in the outer layer suggests that they are in a glassy state already at ambient temperature.  As a consequence their relative orientations must be strongly distorted relative to the bulk, in agreement with what found in the present analysis. The absence of tetrahedral order in the outer layer is also responsible for the lower nucleation temperature upon lowering the hydration level.


text:
# Quark Model study of the NN*(1440) components on the deuteron

## I Baryon-Baryon interactions

In order to asses the effects of the resonances we require to start from a quark model that gives accurate results for the phase-shift and bound state properties of the $`NN`$ system. The model of Ref.  fulfills the above requirements and simultaneously gives a correct description of the low-lying baryon spectrum . In this model the primary ingredients of the quark-quark interaction are the confining potential and the one-gluon exchange term for the long- and short-range part of the interaction.

In the intermediate region between $`\chi SB`$ scale ($``$1 GeV) and the confinement scale ($``$ 0.2 GeV) QCD is formulated in terms of an effective theory of constituent quarks interacting through the Goldstone modes associated with $`\chi SB`$ with an effective lagrangian of the form:

$$L_{ch}=g_{ch}F(q^2)\overline{\mathrm{\Psi }}(\sigma +i\gamma _5\stackrel{}{\tau }\stackrel{}{\pi })\mathrm{\Psi },$$
(1)
where $`F(q^2)`$ is a monopole form factor

$$F(q^2)=\left[\frac{\mathrm{\Lambda }_\chi ^2}{\mathrm{\Lambda }_\chi ^2+q^2}\right]^{\frac{1}{2}}.$$
(2)
As the confining force does not contribute to the baryon-baryon interaction we do not consider it henceforth.

The form of the interaction derived from Eq. (1) after a non-relativistic reduction is :

$$V_{ij}^{PS}(\stackrel{}{q})=\frac{g_{ch}^2}{4m_q^2}\frac{\mathrm{\Lambda }_\chi ^2}{\mathrm{\Lambda }_\chi ^2+q^2}\frac{(\stackrel{}{\sigma }_i\stackrel{}{q})(\stackrel{}{\sigma }_j\stackrel{}{q})}{m_{PS}^2+q^2}(\stackrel{}{\tau }_i\stackrel{}{\tau }_j),$$
(3)
$$V_{ij}^S(\stackrel{}{q})=g_{ch}^2\frac{\mathrm{\Lambda }_\chi ^2}{\mathrm{\Lambda }_\chi ^2+q^2}\frac{1}{m_S^2+q^2}.$$
(4)
being the OGE potential ,

$$V_{ij}^{OGE}(\stackrel{}{q})=\alpha _s(\stackrel{}{\lambda }_i\stackrel{}{\lambda }_j)\left\{\frac{\pi }{q^2}\frac{\pi }{4m_q^2}\left[1+\frac{2}{3}(\stackrel{}{\sigma }_i\stackrel{}{\sigma }_j)\right]+\frac{\pi }{4m_q^2}\frac{[\stackrel{}{q}\stackrel{}{q}]^{(2)}[\stackrel{}{\sigma }_i\stackrel{}{\sigma }_j]^{(2)}}{q^2}\right\},$$
(5)
where the $`\lambda `$’s are the color Gell-Mann matrices and $`\alpha _s`$ is the strong coupling constant. The quark model parameters are those of Ref. .

From the constituent quark-model outlined above the $`NN`$ as well as the $`\mathrm{\Delta }\mathrm{\Delta }`$ potentials have been calculated through the RGM using the approach explained in detail in . Due to the more involved structure of the $`N^{}`$ wave function we use the Born-Oppenheimer (BO) approximation for the derivation of the $`NN^{}`$ interaction. The procedure followed for the calculation of the diagonal part of the interaction is described in , where the direct $`NN^{}`$ potential is calculated and some discussion about the properties of the partial waves is done. For the purpose of our calculation the non-diagonal terms of the $`NN^{}`$ potential have been obtained in the same BO approximation. The definition of the non-diagonal terms is:

$$V_{NN(LST)NN^{}(L^{}S^{}T)}(R)=\xi _{LST}^{L^{}S^{}T}(R)\xi _{LST}^{L^{}S^{}T}(\mathrm{}),$$
(6)
where

$$\xi _{LST}^{L^{}S^{}T}(R)=\frac{\mathrm{\Psi }_{NN}^{L^{}S^{}T}(\stackrel{}{R})_{i<j=1}^6V_{qq}(\stackrel{}{r}_{ij})\mathrm{\Psi }_{NN^{}}^{LST}(\stackrel{}{R})}{\sqrt{\mathrm{\Psi }_{NN^{}}^{L^{}S^{}T}(\stackrel{}{R})\mathrm{\Psi }_{NN^{}}^{L^{}S^{}T}(\stackrel{}{R})}\sqrt{\mathrm{\Psi }_{NN}^{LST}(\stackrel{}{R})\mathrm{\Psi }_{NN}^{LST}(\stackrel{}{R})}}.$$
(7)
It is interesting to emphasize at this point that the BO approximation has been proved to give results of comparable quality to those obtained through the RGM formalism. For the sake of clarity it can be seen that the on-shell properties for the low partial waves obtained by means of the BO method are of the same quality (within 3$`\%`$ for energies below 300 MeV) as those obtained, using the same quark model Hamiltonian, making use of the RGM, (see Fig. 1 of Ref. ).

## II Deuteron calculation and results

To calculate the deuteron binding energy, $`E_B`$, and the deuteron wave function we use a method based on a discretization of the integral Schrödinger equation in momentum space. The eigenvalue problem can be written, in a simplified notation:

$$\underset{j}{}[E_i(p_i)\delta _{ij}+V_{ij}E\delta _{ij}]\mathrm{\Psi }_j=0$$
(8)
where $`i`$ and $`j`$ run for all the points of the discretized space and also for the different channels included in the calculation. $`E`$ stands for the energy of the system referred to the $`NN`$ threshold and $`E_i(p_i)=\frac{p^2}{2\mu _i}+\mathrm{\Delta }M_i`$ where $`\mathrm{\Delta }M_i`$ is the mass difference between channel $`i`$ and the $`NN`$ system. For the above system to have solutions different from the trivial one, the following condition has to be fulfilled,

$$|E_i(p_i)\delta _{ij}+V_{ij}E\delta _{ij}|=0$$
(9)
the values $`E`$ that satisfy Eq. (9) are the energies of the bound states of the system. Once the energies have been found the calculation of the wave function can be easily done just by solving the linear problem of Eq. (8). The whole problem has been solved on a Gauss-Legendre mesh of 48 points per channel that gives already stable results.

We include in the calculation those channels which can couple to the quantum numbers of the deuteron, $`{}_{}{}^{3}S_{1}^{NN}`$ \- $`{}_{}{}^{3}D_{1}^{NN}`$, $`{}_{}{}^{3}S_{1}^{NN}`$ \- $`{}_{}{}^{3}D_{1}^{NN}`$, $`{}_{}{}^{3}S_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$ \- $`{}_{}{}^{3}D_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$ \- $`{}_{}{}^{7}D_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$ \- $`{}_{}{}^{7}G_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$. Note that the first relevant channel, from an strictly energetic point of view, is the $`NN^{}`$ channel as the $`N\mathrm{\Delta }`$ system cannot couple to the deuteron. The most important feature of the quark model interaction that is relevant here is the tensor part of the pseudo-scalar exchange that is responsible for all the non-diagonal parts of the baryonic interactions used in the calculation. In table I we show the results obtained in our calculation. The deuteron binding energy is fixed to -2.2246 MeV for all calculations by fine tunning the quark model parameters. The first thing to be outlined is that the probabilities of the $`NN^{}`$ channels are indeed small as compared to the $`{}_{}{}^{3}S_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$ and $`{}_{}{}^{7}D_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$, in agreement with the estimation of Glozman et al. , where they studied the spectroscopic factor for $`NN^{}`$ and $`\mathrm{\Delta }\mathrm{\Delta }`$ channels finding an upper estimate of $`<`$10-2 and $`<`$10-3, respectively. The prediction we obtain is, however, a factor of 10 lower than that of Rost  where he found an estimate of 0.16$`\%`$ for the $`NN^{}`$ channels in a meson-exchange calculation. At the same time it can be seen that the probability for the Roper channels is a factor of 10 bigger than the contributions from the $`{}_{}{}^{3}D_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$ and $`{}_{}{}^{7}G_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$. The inclusion of the Roper channels results on a decrease of the probabilities of the $`NN`$ channels and a slight enhancement of the $`{}_{}{}^{3}S_{1}^{\mathrm{\Delta }\mathrm{\Delta }}`$ channel. Concerning the other deuteron properties, the main changes are due to the inclusion of the $`\mathrm{\Delta }`$ channels, being the Roper contribution almost negligible.