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# 1 Pressure versus free volume (in units of normal nuclear volume) in multifragmentation of one component system with 𝐴₀=100 nucleons calculated within the canonical ensemble. Solid lines are calculations taking into account the center-of-mass constraint in the fragmentation statistical weights, dashed lines correspond to a similar calculation but without this constraint. The temperatures (in MeV) are given by numbers at the curves.

On pressure versus density dependence in statistical multifragmentation models111A comment on ”Investigating the phase diagram of finite extensive and nonextensive systems” by Al.H. Raduta and Ad.R. Raduta, Phys. Rev. Lett. 87, 202701 (2001)

A.S. Botvinaa,b and I.N. Mishustinc,d,e

aGesellschaft für Schwerionenforschung, D-64291 Darmstadt, Germany
bInstitute for Nuclear Research, 117312 Moscow, Russia
cInstitute for Theoretical Physics, Goethe University, D-60054 Frankfurt/Main, Germany
dNiels Bohr Institute, DK-2100 Copenhagen, Denmark
eKurchatov Institute, Russian Research Center, 123182 Moscow, Russia

## Abstract

We show that the statistical multifragmentation model with the standard parameterization of the free volume predicts a constant pressure as density approaches the normal nuclear density. This is contrary to the Raduta$`\&`$Raduta result obtained by disregarding the center of mass constraint. It is demonstrated that in finite nuclear systems the partitions with small number of fragments play an important role.

$`PACS`$: 25.70.Pq, 24.10.Pa, 24.60-k, 05.70.Fh

In recent years much efforts have been directed to investigating thermodynamical properties of finite nuclear systems (see e. g. refs. ). In the paper  the authors study the phase diagram of finite systems with a statistical model designed for describing nuclear multifragmentation. The authors’ model follows the theoretical prescriptions developed earlier in refs. \[3–5\] and based on the assumption that fragments are formed at a low density freeze-out stage. Consequently, the thermodynamical characteristics calculated within such kind of models have adequate physical meaning at low densities only, e.g. $`\rho \stackrel{<}{}(\frac{1}{2}\frac{1}{3})\rho _0`$ ($`\rho _0`$0.15$`fm^3`$ is the normal nuclear density), when individual fragments are singled out from the surrounding nuclear matter . However, the authors of ref.  have tried to apply their model for the higher densities $`\rho \rho _0`$ by removing the physical assumption that fragments do not overlap. They have found that the model predicts a Van der Waals kind of phase diagram. In particular, the pressure $`P\mathrm{}`$ at $`\rho \rho _0`$, as seen from Fig. 3 of ref. . In this comment we want to demonstrate that this result can be misleading, even under assumption of overlapping fragments. Within the standard statistical treatment of finite systems, when the conservation laws are properly implemented, the pressure always remains finite, even in the limit $`\rho \rho _0`$.

In the statistical models \[2–5\] the volume (density) affects the partition probabilities via so called free volume $`V_f`$ determining the phase space available for the translational motion of fragments. It differs from the actual physical volume of the system $`V`$ because of the finite size of the fragments and fragment-fragment interaction. In the standard canonical description of multifragmentation the free volume enters in the partition probabilities through the factor $`(V_f/\lambda _T^3)^{N1}`$, where $`N`$ is the number of fragments in the partition and $`\lambda _T=2\pi \mathrm{}/\sqrt{m_NT}`$ is the thermal wavelength of nucleons at temperature $`T`$. The exponent $`(N1)`$ comes from the integration over momenta and coordinates of fragments under constraints that total momentum and center of mass position are fixed for all partitions. These constraints are crucial for finite systems in contrast to the thermodynamic limit ($`N\mathrm{},V\mathrm{},N/V=\mathrm{const}`$), where this factor is usually taken as $`(V_f/\lambda _T^3)^N`$. In the canonical ensemble, for a finite system with the number of nucleons $`A_0`$, the free energy can be represented as

$$F=Tln\left(\underset{N=1}{\overset{A_0}{}}V_f^{N1}C_N\right),$$
(1)
where $`C_N`$ is the volume-independent weight of $`N`$-fragment partitions which is influenced by combinatorial factors as well as by internal excitation of fragments and their interaction. For simplicity, below we disregard the Coulomb interaction in the system. In the microcanonical ensemble the structure of the statistical weights with respect to the volume will be practically the same, and thus our conclusions concerning the volume dependence of the pressure in the limit $`V_f0`$ will not change. Though the weights $`C_N`$ can significantly vary from partition to partition, they are finite for any finite system. Therefore, the behavior of the free energy in the limit $`V_f0`$ is similar for different assumptions on the fragments’ relative motion in the freeze-out volume. To illustrate our point we use the excluded volume approximation $`V_f=VV_0`$, where $`V_0=A_0/\rho _0`$ is the normal nuclear volume of all fragments. In this approximation one gets straightforwardly:

$$P=\frac{F}{V}=T\frac{_{N=2}^{A_0}(N1)V_f^{N2}C_N}{_{N=1}^{A_0}V_f^{N1}C_N}.$$
(2)
Now it is obvious that in the limit $`VV_0`$ the pressure goes to a constant, $`PT(C_2/C_1)=const`$. It is interesting to note that a similar behavior for this kind of model was also found in the thermodynamic limit . In this case constant parts of pressure isotherms appear in the coexistence region of liquid and gaseous phases. And the liquid phase is represented by an infinite cluster which in a finite system would correspond to the compound-like nucleus.

We believe that the main reason of the $`P\mathrm{}`$ behavior obtained in ref.  is in disregarding the center of mass constraint 222Because of this and other approximations used in the model , depicting it as ”exact” in comparison with other models does not seem justified.. The unconstrained integration over coordinates of all fragments in the freeze-out volume results in a factor proportional to $`V_f^N`$. If in eqs. (1) and (2) we take $`V_f^N`$ instead of $`V_f^{N1}`$, we get formally $`P1/V_f`$ at $`VV_0`$, i.e. $`P\mathrm{}`$. One can easily see that $`V_{free}`$ adopted in ref.  (their eq. (4)) gives the same limiting behavior as $`V_f^N`$.

For illustration, in Fig. 1 we show the phase diagram obtained with the canonical calculations for partitioning a one-component system containing $`A_0`$=100 nucleons into all possible fragments characterized by the mass number $`A`$ only. Contributions of all 190569292 partitions were calculated directly, in oder to achieve the best accuracy . We adopt the liquid-drop description for individual fragments disregarding the Coulomb interaction and internal excitation of fragments. The statistical weight of a partition with $`N`$ fragments with individual multiplicities $`N_A`$ is taken as

$$W(\{N_A\})\left(\frac{V_f}{\lambda _T^3}\right)^{N1}\underset{A}{}\frac{1}{N_A!}\left[A^{3/2}\mathrm{exp}\left(\frac{B(A)}{T}\right)\right]^{N_A},$$
(3)
where $`B(A)=a_VAa_SA^{2/3}`$ is the liquid-drop binding energy of fragment $`A`$ with parameters $`a_Va_S16`$ MeV. In this case the pressure is $`P=T(N1)/V_f`$, where $`N`$ is the mean fragment multiplicity. It is seen that at large $`V_f`$ the phase diagram is consistent with expectations for a gas system. Here the system disintegrates into many fragments and the fragment mass distribution falls off nearly exponentially with $`A`$. By decreasing $`V_f`$ we move into region where the partitions with low fragment multiplicity dominate. The mass distribution turns into ”U-shape”-like one, which is associated with the phase transition. Namely in this region the pressure has a slight ”backbending” (at low temperatures) and then approaches a constant. Formally this behavior at small volumes sets in because probabilities of the channels with $`N>1`$ are suppressed by factors $`V_f^{N1}`$. The compound nucleus (a partition with $`N`$=1) dominates in this case, however, it does not contribute to the pressure. This is a trivial consequence of the conservation laws: the compound nucleus is at rest in its center of mass frame. For $`N>1`$ only relative momenta and positions of fragments have physical meaning.

We have also simulated the effect of non-conservation of the center-of-mass by introducing an additional factor $`V_f`$ in the weights of all partitions in the formula (3). This effect is shown by dashed lines in Fig. 1, corresponding to the pressure $`P=TN/V_f`$. This means that compound nucleus can ”move” and “exert a pressure” in the freeze-out volume, and as a result $`P\mathrm{}`$ at $`V_f0`$. Moreover, in this case the phase diagram looks like a Van der Waals one, that in fact does not correspond to the physical content of the model. Even in the region of large volumes relevant for the model this effect can considerably change many thermodynamical characteristics, such as the critical temperature or the caloric curve at constant pressure.

This example shows that phase diagrams of finite systems depend sensitively on physical assumptions adopted in the model. In particular, in the study of a liquid-gas type phase transition a careful treatment of the partitions with small multiplicities becomes extremely important. However, in order to investigate realistically the phase diagram at $`\rho >\frac{1}{2}\rho _0`$ it is necessary to introduce a really new physics in the statistical models, e.g. instead of the picture of individual fragments surrounded by the nucleon gas to consider the bubbles of the nuclear gas inside the nuclear matter.


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# Introduction

## Introduction

In recent years there has been a significant progress in the understanding of open string tachyon condensation444For old work on tachyon condensation, see ., i.e. the passage from the perturbative unstable open string vacuum to the “true” tachyonic vacuum with a non-vanishing tachyon condensate555Since we consider only the bosonic string the effective action is of course unbounded from below. What we call the “true” vacuum is thus only a local minimum..

The tachyon condensation of the open bosonic string has been studied using cubic open string field theory (OSFT) , boundary string field theory (BSFT)  and most recently vacuum string field theory (VSFT) . The use of OSFT typically involves level truncation and quite formidable calculations. VSFT is the conjectured form of OSFT when expanded around the tachyonic vacuum.

Of the three approaches, BSFT is on the least firm footing as it has problems with unrenormalizable boundary interactions, but it allows for the most explicit verification of Sen’s conjecture about the relation between the tension of $`D`$-branes and the string field theory action .

In this paper we discuss the conjecture that in the tachyonic vacuum the open strings disappear and one is left with the conventional closed string theory. There are two ways in which this can be realized. The simplest (and least interesting way) is the one where the starting point is open and closed string theory in co-existence. In the process of open string tachyon condensation, all possible excitations of the open string disappear and one is left with the closed string theory. The other possibility (which we will investigate here) is that one starts with just the theory of open strings. The disappearance of the open string then implies the following: as one moves toward the tachyonic vacuum the excitations of the open string (even at tree level) should become equivalent to closed string excitations. Of course it is well known that closed strings appear in open string loop diagrams, but the string world sheets considered here will always be those of open strings, in particular the above should also be true for the disk.

The majority of works studying the appearance of closed strings around the tachyonic vacuum have been based on considerations of space-time effective actions . Apart from that, the problem of the disappearance of open strings has been studied using level truncation methods in OSFT , and is in a way built into the foundation of VSFT from the start (see also ). In this paper we adopt a world-sheet perspective and use the formalism of BSFT.

The configuration space of BSFT is the space of boundary interactions (boundary field theories) in a certain (closed string) background, which we here take to be flat space-time. Since a general boundary interaction will not result in a conformally invariant world-sheet theory, this is indeed a way of probing general off-shell open strings. Once the boundary interactions are parameterized, there is a concrete prescription for calculating the value of the BSFT action in terms of these parameters (up to renormalization ambiguities). A minimization of the BSFT action gives a flow from the unstable perturbative vacuum to the true tachyonic vacuum.

The points in the BSFT configuration space along this flow correspond to two-dimensional field theories which encode how the properties of the open string get modified in the process of decay to the tachyonic vacuum. These theories are in general not conformal and usually mix holomorphic and antiholomorphic fields through the boundary interactions.

The main question that we address in this paper is whether in the BSFT configuration space one can find a point which can be identified with the CFT of ordinary closed string theory. In particular, for such a theory there should be a decoupling between holomorphic and antiholomorphic field modes, contrary to the generic situation in open string theory.

We will show that one can find a continuous interpolation between the ordinary open string theory and an open string theory with special boundary interactions, where all bulk excitations (vertex operators) are identical to closed string excitations (see below for a precise statement), and where holomorphic and antiholomorphic fields indeed decouple. Finally we perform a first analysis of the behavior of the BSFT action for such a family of boundary interactions.

## Setup

Let us consider a correlation function with a number of (closed string) on-shell vertex operators on a disk (entering the amplitude of scattering of closed string states off an open string). For the simplest case of (closed string) tachyons we have the well known formula

$$e^{ik_1X(z_1,\overline{z}_1)}\mathrm{}e^{ik_nX(z_n,\overline{z}_n)}_{open}|z_iz_j|^{2k_ik_j}|1z_i\overline{z}_j|^{2k_ik_j}(1|z_i|^2)^{k_i^2}$$
(1)
The presence of the open string boundary can be seen through the last two terms which mix holomorphic and antiholomorphic coordinates. Once we go off-shell (with respect to the open string) and add a boundary interaction eq. (1) is modified. A necessary condition for the transmutation of open string excitations into closed string excitations is that (1) gets modified to the standard closed string correlation function

$$e^{ik_1X(z_1,\overline{z}_1)}\mathrm{}e^{ik_nX(z_n,\overline{z}_n)}_{closed}|z_iz_j|^{2k_ik_j}$$
(2)
The analysis of the tachyon condensation is usually performed using just the quadratic tachyon profile $`T(X)=a+uX^2`$ and the end-point of tachyon condensation is for $`a\mathrm{}`$ and $`u0`$. At this point the amplitude (1) remains unmodified. Additional boundary interactions are necessary in order to reach (2).

The goal of this paper is to construct a family of boundary interactions which interpolates smoothly between (1) and (2).

## Matter boundary interaction

We consider a quadratic nonlocal interaction of the general form considered by Li and Witten :

$$S_B=a+\frac{1}{8\pi }𝑑\theta 𝑑\theta ^{}X(\theta )u(\theta \theta ^{})X(\theta ^{})$$
(3)
where

$$u(\theta )=\frac{1}{2\pi }\underset{n}{}u_ne^{in\theta }$$
(4)
Our interpolating boundary interaction is defined by the choice

$$u_n=t|n|e^{|n|\epsilon }$$
(5)
where $`t`$ is a coupling constant and $`\epsilon `$ is an UV cut-off. In the final expressions we should set the cut-off $`\epsilon 0`$.

It is convenient for later use to express the boundary interaction in terms of Fourier components of the field $`X(\theta )`$

$$X(\theta )=\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}X_ne^{in\theta }$$
(6)
We have

$$S_B=a+\frac{t}{2}\underset{n=1}{\overset{\mathrm{}}{}}nX_nX_n$$
(7)
This is an ‘almost local’ interaction. Decomposing $`X=X_++X_{}+x_0`$ into positive, negative and zero modes we have a local form:

$$S_B=a+\frac{t}{8\pi }i𝑑\theta \left(X_+\frac{X_{}}{\theta }X_{}\frac{X_+}{\theta }\right)$$
(8)
The boundary action (3) leads to modified boundary conditions, whose general form is presented in .

We will now analyze the transmutation of open strings into closed strings through the boundary interaction (3) from three different points of view.

### I — Green’s function

The Green’s function for (3) has been derived by Li and Witten . For our choice of couplings $`u_k=t|k|`$, suppressing the divergent part coming form the zero-mode, one is left with

$$G(z,w)=\left(\mathrm{log}|zw|^2+\frac{1t}{1+t}\mathrm{log}|1\overline{z}w|^2\right)$$
(9)
It is seen that (9) interpolates between the propagator for the open string ($`t=0`$) and the propagator for the closed string ($`t=1`$). It follows that all correlation functions will satisfy

$$V_1(z_1)\mathrm{}V_n(z_n)_{\text{closed}}=V_1(z_1)\mathrm{}V_n(z_n)_{\text{open with }t=1}$$
(10)
### II — Cutting and patching holes

Let us now consider, from a different point of view, the special relation between open strings with $`t=1`$ boundary interactions and closed strings.

Any closed string correlation function with arbitrary insertions inside the unit disk may be written as a path integral

$$𝒟XV(z_1)\mathrm{}V(z_n)e^{S_{closed}}$$
(11)
where the fields $`X(z,\overline{z})`$ are defined on the complex sphere. We can factorize the path integral into an integral over the fields inside the unit disk with fixed boundary values $`X(\theta )=_nX_ne^{in\theta }`$, an integral over the values of the fields outside the disk with the boundary values $`X(\theta )`$ and finally an integral over the boundary values themselves. Let us perform first the integral outside the disk. Following  we split the fields outside the unit disk into a classical piece (regular at infinity) which solves the equations of motion and saturates the boundary conditions, and a piece $`x_D(z,\overline{z})`$ with Dirichlet boundary conditions on the unit circle and regular at infinity:

$$X(z,\overline{z})=X_0+\underset{n=1}{\overset{\mathrm{}}{}}X_nz^n+X_n\overline{z}^n+x_D(z,\overline{z})$$
(12)
Substituting it into the action we get

$$Normalization\mathrm{exp}\left(\frac{1}{2}\underset{n=1}{\overset{\mathrm{}}{}}nX_nX_n\right),$$
(13)
where $`Normalization`$ comes from the path integral over $`x_D`$ (and is equal to the partition function for the open string with Dirichlet boundary conditions). The boundary term in eq. (13) is exactly our boundary action (7) with $`t=1`$. At this stage we are left with an integral over the fields on the disk with this additional boundary action, i.e. precisely an open string correlation function with boundary action $`S_B(t=1)`$.

By construction, the expression (13) is of course just the Schrödinger representation of the closed string ground state wave function and is the simplest example of the operator–state mapping of conformal field theory666In this sense one can in principle obtain effective boundary interactions mimicking the insertion of arbitrary vertex operators outside the disk, but they will in general correspond to singular boundary interactions because the corresponding wave functions will have zeros..

### III — Boundary state

We now construct the boundary states corresponding to our family of boundary interactions. It will enable us to look at the meaning of the disappearance of the open string (D25-brane) from yet another point of view.

The prescription for associating a boundary state with a given, not necessarily conformal, boundary interaction is

$$|B=𝑑x_n𝑑\overline{x}_ne^{S_b}|x,\overline{x}$$
(14)
where

$$|x,\overline{x}=\underset{n=1}{\overset{\mathrm{}}{}}e^{\frac{1}{2}|x_m|^2a_m^{}\stackrel{~}{a}_m^{}+x_ma_m^{}+\overline{x}_m\stackrel{~}{a}_m^{}}|0$$
(15)
Here $`x_m=X_m/\sqrt{m}`$ and $`\overline{x}_m=X_m/\sqrt{m}`$. The integration in (14) is Gaussian and the result is

$$|B=\sqrt{1+t}e^a\underset{n=1}{\overset{\mathrm{}}{}}e^{\frac{1t}{1+t}a_m^{}\stackrel{~}{a}_m^{}}|0$$
(16)
The factor $`\sqrt{1+t}`$ comes from the infinite product $`_n(1+t)^1`$ regularized using the $`\zeta `$ function prescription.

For $`t=0`$ the boundary state can be understood as defining the D25 brane, or equivalently the conventional open string. When we increase $`t`$ the properties of the D25 brane get modified as the the boundary interaction of open string is turned on. In particular, the form of the boundary states shows that for $`t<1`$ there is a coupling between holomorphic and antiholomorphic modes. When $`t`$ reaches one the holomorphic and antiholomorphic modes decouple and all creation operators disappear: we are left with the closed string oscillator out-vacuum! Thus the interpolation between $`t=0`$ and $`t=1`$ may be viewed as the disappearance of the D25 brane, and the emergence of the closed string vacuum.

## Ghost boundary interaction

Until now we have completely ignored the ghost sector of the bosonic string theory. As the matter sector is changing with increasing $`t`$ in the direction of decoupling holomorphic and antiholomorphic modes, it is natural to assume that the ghost sector should also be changing. Indeed the arguments which show $`S_B(t=1)`$ to originate from cutting out a disk in the closed string world-sheet and integrating over fields outside the disk can also be applied to the ghost fields. Rather than reporting on this construction (which only applies for $`t=1`$) we use the general formalism of boundary states to construct a suitable ghost action which interpolates between an ordinary open string ghost sector and one in which the holomorphic and antiholomorphic ghosts are decoupled.

The standard ghost field mode expansions are

$$b(z)=\underset{n}{}b_nz^{n2}c(z)=\underset{n}{}c_nz^{n+1}$$
(17)
and analogous ones for $`\stackrel{~}{b}`$ and $`\stackrel{~}{c}`$. In the open string the only fields surviving on the boundary are777We write now explicitly the tensor indices of the ghost fields, and contract them with normal $`n^a`$ or tangent $`t^a`$ vectors to the boundary. $`b_{ab}n^an^b`$ and $`c_tc_at^a`$ (denoted by $`c(\theta )`$ in ) and which we will denote here by $`B(\theta )`$ and $`C(\theta )/(2i)`$ respectively. These fields have the following mode expansions

$$B(z)=\underset{n}{}(b_n+\stackrel{~}{b}_n)e^{in\theta }C(z)=\underset{n}{}(c_n\stackrel{~}{c}_n)e^{in\theta }$$
(18)
The starting point of the construction of boundary states is to introduce classical anti-commuting (Grassmann) fields on the boundary with Fourier components $`B_n`$, $`C_n`$ and form coherent states (similarly to the construction in ):

$`(b_n+\stackrel{~}{b}_n)|B_{coh}`$ $`=`$ $`B_n|B_{coh}`$
$`(c_n\stackrel{~}{c}_n)|B_{coh}`$ $`=`$ $`C_n|B_{coh}`$ (19)
Then the boundary state corresponding to a boundary action $`S_g(B_n,C_n)`$ will be given by

$$|B_g=\underset{n}{}dB_ndC_ne^{S_g(B_n,C_n)}|B_{coh}$$
(20)
where $`|B_{coh}`$ depends on $`B_n`$ and $`C_n`$.

The solution of equations (Ghost boundary interaction) is

$$|B_{coh}=𝒩\underset{n=1}{\overset{\mathrm{}}{}}e^{\stackrel{~}{c}_n^{}b_n^{}C_nb_n^{}B_n\stackrel{~}{c}_n^{}}e^{c_n^{}\stackrel{~}{b}_n^{}+C_n\stackrel{~}{b}_n^{}B_nc_n^{}}|Z$$
(21)
where $`|Z=\frac{c_0+\stackrel{~}{c}_0}{2}c_1\stackrel{~}{c}_1|q=0`$ (see e.g. ). We fix the normalization factor $`𝒩`$ so that the boundary state from (20) with zero action will give the ordinary open string ghost boundary state:

$$\mathrm{exp}\left(\underset{n=1}{\overset{\mathrm{}}{}}\left(\stackrel{~}{c}_n^{}b_n^{}+c_n^{}\stackrel{~}{b}_n^{}\right)\right)|Z$$
(22)
With this choice we have

$$𝒩=\underset{n}{}4(1\frac{1}{2}C_nB_n)(1+\frac{1}{2}C_nB_n)$$
(23)
We want now to find a ghost boundary action which will decouple the left- and right- moving ghosts, similarly to what happened in the matter sector.

The simplest action that satisfies our requirements is

$$S_g=\frac{g}{2}\underset{n=1}{\overset{\mathrm{}}{}}\left(C_nB_nC_nB_n\right)$$
(24)
With this choice the ghost boundary state following from (20) is

$$|B_g=\left(\underset{n}{}(1+g)^2\right)\mathrm{exp}\left(\frac{1g}{1+g}\underset{n=1}{\overset{\mathrm{}}{}}\left(\stackrel{~}{c}_n^{}b_n^{}+c_n^{}\stackrel{~}{b}_n^{}\right)\right)|Z$$
(25)
The action (24) can be rewritten as a nonlocal action of the form

$$\frac{1}{4\pi }𝑑\theta 𝑑\theta ^{}B(\theta )v(\theta \theta ^{})C(\theta ^{})$$
(26)
with $`v(\theta \theta ^{})=\frac{1}{2\pi }_nv_ne^{in(\theta \theta ^{})}`$ where

$`v_n=gn>0`$ (27)
$`v_n=gn<0`$ (28)
The above action is quite natural and involves just the combinations of ghost fields which are present on the boundary for the ordinary open string. The nonlocal interaction is of the same type as (3), and (25) is the “ghost version” of (16). However, a priori, the matter boundary interaction with $`u(\theta )`$ does not determine a specific ghost interaction with some $`v(\theta )`$. Similarly to the situation for matter fields we have a decoupling between holomorphic and antiholomorphic ghost modes for $`g=1`$.

## Conformal properties

It is interesting to consider the conformal properties of the boundary interactions. A conformally (Virasoro-) invariant boundary state $`|B`$ in a boundary conformal field theory satisfies

$$L_n|B=\stackrel{~}{L}_n|B$$
(29)
where $`L_n=_ka_ka_{nk}`$. This is of course true for $`t=0`$. Our choice of matter action (7) provides a minimal deviation from this situation in the sense that the state (16) is still SL(2,R) invariant, but not Virasoro invariant as one can easily check. Indeed, (29) is only satisfied for $`n=0,\pm 1`$, in accordance with the fact that the boundary interaction will move us off-shell. The point $`t=1`$ is special by restoring the SL(2,C) invariance of the closed string vacuum.

Correspondingly, if we consider the inclusion of ghost interactions the point $`t=g=1`$ is singled out by being BRST invariant:

$$Q|B_{t=1}|B_{g=1}=0$$
(30)
where $`Q`$ is the closed string BRST operator

$$Q=\underset{n=\mathrm{}}{\overset{\mathrm{}}{}}c_nL_n^X+\underset{n=1}{\overset{\mathrm{}}{}}c_nL_n^{gh}+\underset{n=2}{\overset{\mathrm{}}{}}L_n^{gh}c_n+c.c.$$
(31)
## BSFT analysis

BSFT is defined on the space of all boundary interactions

$$S_B=\underset{i}{}𝑑\theta \lambda _i𝒱_i(X,b,c)$$
(32)
through a choice of a corresponding family of ghost number 1 operators:

$$𝒪(\theta )=\underset{i}{}\lambda _i𝒪_i(\theta )$$
(33)
where $`b_1𝒪_i=𝒱_i`$. Here $`b_1`$ is an operator which when expressed in terms of closed string modes is $`i(b_0\stackrel{~}{b}_0)`$. As emphasized in  there may be an ambiguity in the choice of $`𝒪_i`$ for a given $`𝒱_i`$. The BSFT action is defined as a function of the parameters $`\lambda _i`$ through the differential equations

$$\frac{S}{\lambda _i}=\frac{1}{2}𝑑\theta 𝑑\theta ^{}𝒪_i(\theta )\{Q,𝒪\}(\theta ^{}),$$
(34)
where $`\mathrm{}`$ is the unnormalized correlation function. Since $`d^2S=0`$ the above equations determine, at least locally, a well defined action. When the $`𝒪_i`$ come from matter weight 1 primary operators, the r.h.s. of (34) can be rewritten as $`\beta ^jG_{ij}(\lambda )`$, where $`\beta ^j(\lambda )`$ are the $`\beta `$-functions for the renormalization group flow in the set of boundary field theories, and the fixed points are defined by $`\beta ^j(\lambda ^{})=0`$. Our choice of coupling constants (5) was partially motivated by the fact that a calculation using the boundary interaction (3)-(4) gives

$$\beta _n(\{u_k\})\frac{1}{2}n(u_{n+1}u_{n1})u_n,n>0.$$

which is zero for the choice (5) of couplings in the limit $`\epsilon =0`$. Indeed we found earlier that the boundary state is SL(2,R) invariant and hence scale invariant.

In principle our program is as follows: calculate the renormalization flow (34) in terms of the coupling constants $`a,t,g`$ and show that $`t,g=1`$ is a fixed point which can be reached along a trajectory with decreasing BSFT action. Ultimately this fixed point should have the following property: for generic boundary operators one has $`S/\lambda _i=0`$ at $`t=g=1`$. This would mean that the boundary really disappears and such perturbations could be considered as symmetries of the theory.

Unfortunately the calculations are non-trivial for two reasons. As noticed already in  there is a non-trivial UV cut-off dependence in the theory (here explicitly present in the innocently looking $`\epsilon `$ in the definition (5) of $`S_B`$), as well as the need to provide an explicit IR regularization. The other complication is that the modified ghost sector should be included and it will couple in a non-trivial way to the matter sector. The $`S/g`$ correlator is also very complicated. While the calculation involving the ghosts is quite lengthy and will not be attempted here, let us just highlight the ambiguities mentioned by referring to the matter sector (we thus set $`g=0`$). Following  (except for a slightly different choice of ghost number 1 operator (33) which is free from spurious IR divergences888We take $`𝒪(\theta )=\frac{1}{8\pi }c_t(\theta )(X(\theta )x_0)𝑑\theta ^{}u(\theta \theta ^{})(X(\theta ^{})x_0)`$ where $`x_0\frac{1}{2\pi }𝑑\theta X(\theta )`$ is the zero mode. This choice of $`𝒪(\theta )`$ ensures that the ordinary open string with Neumann b.c. is a solution of the BSFT equations of motion $`S/a=S/t=0`$ at $`t=a=0`$.) one obtains from the definition (34)

$$S=\left(\underset{m=1}{\overset{\mathrm{}}{}}\frac{\frac{1}{2}m(u_{m+1}u_{m1})u_m}{m+u_m}\frac{1}{2}\frac{u_0+u_1}{1+u_1}+a+1\right)Z,$$
(35)
where the partition function $`Z`$ is given by

$$\mathrm{log}Z=\underset{k=1}{\overset{\mathrm{}}{}}\mathrm{log}\left(1+\frac{u_k}{k}\right)a$$
(36)
After inserting $`u_k=tke^{k\epsilon }`$ and isolating poles in $`\epsilon `$ we obtain

$$\mathrm{log}Z=\frac{1}{\epsilon }\underset{n=1}{\overset{\mathrm{}}{}}\frac{(1)^n}{n^2}t^n+\frac{1}{2}\mathrm{log}(1+t)+O(\epsilon )a$$
(37)
We can choose to renormalize $`a`$ through $`a=a_R+\mathrm{\Delta }a`$:

$$\mathrm{\Delta }a=\frac{1}{\epsilon }\underset{n=1}{\overset{\mathrm{}}{}}\frac{(1)^n}{n^2}t^n+\mathrm{\Delta }a_{finite}$$
(38)
The finite term should be fixed by some renormalization scheme prescription (a physical definition of $`a_R`$). Unfortunately, as already emphasized in , we are lacking such a prescription in the context of BSFT. We thus put

$$Z=\sqrt{1+t}e^{a_R\mathrm{\Delta }a_{finite}(a_R,t)}$$
(39)
For $`D`$ scalar fields we get $`_{i=1}^D\sqrt{1+t_i}e^{a_R\mathrm{\Delta }a_{finite}}`$.

In an analogous way as in  the counterterm (38) also removes the divergence in the BSFT action (35) and we obtain

$$S=\left(a_R+\mathrm{\Delta }a_{finite}(t,a_R)+1\frac{1}{2}\underset{i=1}{\overset{D}{}}\frac{t_i}{1+t_i}\right)\underset{i=1}{\overset{D}{}}\sqrt{1+t_i}e^{a_R\mathrm{\Delta }a_{finite}(a_R,t)}$$
(40)
From this expression it is clear that a well motivated renormalization prescription for $`\mathrm{\Delta }a_{finite}(a_R,t)`$ is needed in order to use $`S`$ to study the renormalization group flow as a function of the parameters $`a,t`$. Indeed, by looking at the behaviour of the BSFT action close to the $`a=t=0`$ point, one can give arguments that $`\mathrm{\Delta }a_{finite}(a_R,t)`$ should be in general non-zero.

## Discussion

We have tried to identify the boundary interaction $`S_B`$ which corresponds to the tachyonic vacuum from the requirement that the correlation functions in the bulk agree with those of the closed string. The corresponding (open) string theory has indeed a decoupling of holomorphic and antiholomorphic modes and the associated boundary state can be identified with the closed string oscillator vacuum state. All correlation functions of bulk vertex operators coincide with those computed in an ordinary closed string CFT.

It would be desirable to obtain this boundary interaction from a renormalization group flow of the string action, i.e. to show explicitly that the BSFT action decreases when turning on the boundary interaction. As described above this requires a better understanding of the regularization of BSFT and the corresponding renormalization conditions, as well as a complete treatment of the ghost sector.

A better understanding of the ghost interaction and the relevant ghost zero-mode structure might also throw some light on one missing step in the above construction, namely how one obtains the closed string $`S`$-matrix elements from the open string theory with an off-shell boundary interaction. Although all closed string correlation functions of any vertex operators are exactly reproduced with (3) at $`t=1`$, we have of course to integrate over the positions of the vertex operators to obtain the $`S`$-matrix elements and we encounter here a global mismatch between the integration regions of the closed and the open string which might be related to a proper definition of the coupling of on-shell closed strings to the off-shell open string theory. In view of the simplicity of the proposed boundary interaction, and its very close link with the closed string CFT’s we feel that these problems are worth further investigation.

Acknowledgments. RJ was supported in part by KBN grants 2P03B01917 and 2P03B09622. Both authors acknowledge support by the EU network on “Discrete Random Geometry”, grant HPRN-CT-1999-00161, and by ESF network no.82 on “Geometry and Disorder”. In addition, J.A. was supported by “MaPhySto”, the Center of Mathematical Physics and Stochastics, financed by the National Danish Research Foundation,


text:
# 1 Introduction

## 1 Introduction

The Standard Model (SM) in four dimensions has been well established as an effective theory below the weak scale. There have been many attempts to go beyond the SM to understand several questions not answered in the SM framework. One attempt is the extension of the gauge group, while the other being the extension of the number of dimensions beyond the usual four space-time as motivated by the string theory.

In four dimensions, minimal extension of the SM gauge symmetry is to left-right symmetry, $`SU(3)_c\times SU(2)_L\times SU(2)_R\times U(1)_{BL}`$ . This extension gives natural explanations  of two important questions not explained in the SM, the origin of parity violation at low energy weak interaction and also the non-vanishing of the neutrino masses as the current data strongly favor. In addition to the extended gauge symmetry, the theory also assumes discrete left-right symmetry i.e. the Lagrangian is invariant under the exchange of the left and right handed matter multiplets. In the four-dimensional theory, the gauge symmetry is broken by using suitable Higgs multiplets.

Recent realization that the string scale may be much smaller than the Planck scale, even as low as few tens of TeV has inspired study of gauge symmetry in higher dimensions with the subsequent compactification to four dimension . Standard Model and its minimal supersymmetric extension has been formulated in five dimensions with compactification at an inverse TeV scale and their phenomenological consequences have been explored . In these studies, the usual Higgs mechanism has been used to break the gauge symmetry.

Compactification of this higher dimensional theory to four dimensions using a suitable manifold or orbifold, and choice of suitable boundary conditions, opens up a new mechanism for breaking gauge symmetry , an interesting alternative to the usual Higgs mechanism. A symmetry breaking occurs when the different components in a multiplet of the gauge group $`G`$ is assigned different quantum number for the discrete symmetry group of the compactifying orbifold . Such orbifold breaking of $`SU(5)`$ and $`SO(10)`$ Grand Unified Theories (GUT) and their implications as well as the symmetry breaking patterns of various group under orbifold compactifications have been studied . In these studies, orbifold compactifications have been used to break the GUT symmetry to the SM.

In this work, we study the minimal extension of the SM, the left-right gauge model, $`SU(2)_L\times SU(2)_R\times U(1)_{BL}`$ in five dimension. The gauge symmetry is broken to $`SU(2)_L\times U(1)_R\times U(1)_{BL}`$ upon compactification on a $`S^1/Z_2\times Z_2^{}`$ orbifold. This is the minimal application of the orbifold breaking of a realistic gauge model. The next stage of symmetry breaking to the SM, $`SU(2)_L\times U(1)_Y`$ is achieved by using usual Higgs mechanism. We assume only the gauge and the Higgs bosons propagate into the extra dimensions, while the fermions are confined in the D3 brane at an orbifold fixed point. We develop the formalism, and work out the gauge boson mass matrices and their mixing and their coupling to the fermions. There are several interesting differences with the usual four dimensional left-right model. The most important qualitative differences are that the right-handed charged $`W`$ boson is a Kaluza-Klein (KK) excited state and there is no left-right mixing in the charged gauge boson sector. Phenomenological constraints allow the right-handed neutral gauge boson mass as low as a TeV and the compactification scale as low as 2 TeV. Thus, these new gauge bosons as well as their KK excitations can be explored at the upcoming LHC.

## 2 Formalism: Orbifold breaking of Left-Right gauge symmetry

We start with the 5-dimensional $`(x^\mu ,y)`$ left-right gauge group $`SU(2)_L\times SU(2)_R\times U(1)_{BL}`$ with coupling $`g_L`$, $`g_R`$, $`g^{}`$ and impose the discrete left-right symmetry $`LR`$ so that $`g_L=g_Rg`$. The fifth space-like dimensional coordinate $`y`$ is compactified in an orbifold $`S^1/Z_2\times Z_2^{}`$. The orbifold is constructed by identifying the coordinate with $`Z_2`$ transformation $`yy`$ and $`Z_2^{}`$ transformation $`y^{}y^{}`$, where $`y^{}=y+\pi R/2`$. Then the orbifold space is regarded as a interval $`[0,\pi R/2]`$ and 4 dimensional wall are placed at the folding point $`y=0`$ and $`y=\pi R/2`$. We assume that the gauge bosons propagate into the extra dimensions, while the fermions are confined to the 4-dimensional wall place at the orbifold fixed points $`y=0`$ or $`\pi R/2`$. The fermion representations are the same as in the usual left-right theory. Using the orbifold compactification, we break the gauge symmetry to $`SU(2)_L\times U(1)_R\times U(1)_{BL}`$.

We impose the following transformation property for the five dimensional gauge fields under $`Z_2\times Z_2^{}`$.

$`W_\mu (x^\mu ,y)`$ $``$ $`W_\mu (x^\mu ,y)=PW_\mu (x^\mu ,y)P^1,`$ (1)
$`W_5(x^\mu ,y)`$ $``$ $`W_5(x^\mu ,y)=PW_5(x^\mu ,y)P^1,`$ (2)
$`W_\mu (x^\mu ,y^{})`$ $``$ $`W_\mu (x^\mu ,y^{})=P^{}W_\mu (x^\mu ,y^{})P^1,`$ (3)
$`W_5(x^\mu ,y^{})`$ $``$ $`W_5(x^\mu ,y^{})=P^{}W_5(x^\mu ,y^{})P^1.`$ (4)
Note that the five dimensional Lagrangian is invariant under the above transformations. For the $`SU(2)_L`$ and $`U(1)_{BL}`$ gauge fields, we chose $`P=P^{}=I=\mathrm{diag}(1,1)`$, whereas for the $`SU(2)_R`$ gauge fields, $`W`$, we chose $`P=\mathrm{diag}(1,1)`$, $`P^{}=\mathrm{diag}(1,1)`$. The five dimensional $`SU(2)_R`$ gauge filed $`W`$ can be written as

$$W=\frac{1}{\sqrt{2}}\left(\begin{array}{cc}W^0& \sqrt{2}W^+\\ \sqrt{2}W^{}& W^0\end{array}\right).$$
(5)
Then, we find that the gauge fields have following parities under $`Z_2\times Z_2^{}`$,

$`W_\mu ^0:(+,+)`$ , $`W_\mu ^\pm :(+,),`$ (6)
$`W_5^0:(,)`$ , $`W_5^\pm :(,+).`$ (7)
The fields are Fourier expanded as

$`W_\mu ^0(x^\mu ,y)`$ $`=`$ $`\sqrt{{\displaystyle \frac{2}{\pi R}}}\left(W_\mu ^{0(0)}(x^\mu )+\sqrt{2}{\displaystyle \underset{n=1}{\overset{\mathrm{}}{}}}W_\mu ^{0(n)}(x^\mu )\mathrm{cos}{\displaystyle \frac{2ny}{R}}\right),`$ (8)
$`W_\mu ^\pm (x^\mu ,y)`$ $`=`$ $`{\displaystyle \frac{2}{\sqrt{\pi R}}}{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}W_\mu ^{\pm (n)}(x^\mu )\mathrm{cos}{\displaystyle \frac{(2n+1)y}{R}},`$ (9)
$`W_5^\pm (x^\mu ,y)`$ $`=`$ $`{\displaystyle \frac{2}{\sqrt{\pi R}}}{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}W_5^{\pm (n)}(x^\mu )\mathrm{sin}{\displaystyle \frac{(2n+1)y}{R}},`$ (10)
$`W_5^0(x^\mu ,y)`$ $`=`$ $`{\displaystyle \frac{2}{\sqrt{\pi R}}}{\displaystyle \underset{n=0}{\overset{\mathrm{}}{}}}W_5^{0(n)}(x^\mu )\mathrm{sin}{\displaystyle \frac{(2n+2)y}{R}}.`$ (11)
Then we find that the 4 dimensional right handed gauge bosons $`W_\mu ^{0(n)}`$, $`W_\mu ^{\pm (n)}`$ have masses $`2n/R`$ and $`(2n+1)/R`$, respectively. The important thing is that $`W_\mu ^{\pm (n)}`$ do not have massless mode, hence, the $`SU(2)_R`$ symmetry is broken down to $`U(1)_R`$ symmetry in 4 dimension. This orbifold breaking is the essential ingredient of this new formulation of the left-right gauge model leading to several new interesting consequences.

We break the remaining symmetry to the SM, $`SU(2)_L\times U(1)_Y`$, using the Higgs mechanism. The appropriate Higgs multiplets for this scenario are $`\chi _R(1,2,\frac{1}{2})`$, $`\chi _L(2,1,\frac{1}{2})`$, $`\mathrm{\Phi }_1(2,2,0)`$ and $`\mathrm{\Phi }_2(2,2,0)`$. Their transformation property under $`Z_2\times Z_2^{}`$ are

$`\chi _R(x^\mu ,y)`$ $``$ $`\chi _R(x^\mu ,y)=P\chi _R(x^\mu ,y),`$ (12)
$`\chi _R(x^\mu ,y^{})`$ $``$ $`\chi _R(x^\mu ,y^{})=P^{}\chi _R(x^\mu ,y),`$ (13)
$`\mathrm{\Phi }_1(x^\mu ,y)`$ $``$ $`\mathrm{\Phi }_1(x^\mu ,y)=\mathrm{\Phi }_1(x^\mu ,y)P^1,`$ (14)
$`\mathrm{\Phi }_1(x^\mu ,y^{})`$ $``$ $`\mathrm{\Phi }_1(x^\mu ,y^{})=\mathrm{\Phi }_1(x^\mu ,y^{})P^1,`$ (15)
$`\mathrm{\Phi }_2(x^\mu ,y)`$ $``$ $`\mathrm{\Phi }_2(x^\mu ,y)=\mathrm{\Phi }_2(x^\mu ,y)P^1,`$ (16)
$`\mathrm{\Phi }_2(x^\mu ,y^{})`$ $``$ $`\mathrm{\Phi }_2(x^\mu ,y^{})=\mathrm{\Phi }_2(x^\mu ,y^{})P^1.`$ (17)
Note that the components fields $`\chi ^+`$ and $`\chi ^0`$ in the $`\chi _R=(\chi ^+,\chi ^0)^T`$ doublet has $`Z_2\times Z_2^{}`$ parity $`(+,)`$ and $`(+,+)`$ respectively. Thus, while $`\chi ^+`$ acquires a KK mass of $`O(1/R)`$, $`\chi ^0`$ remains a massless mode under orbifold compactification, and thus can be assigned a vacuum expectation value (VEV), $`v`$, to break the remaining gauge symmetry. In the same way, if we denote $`\mathrm{\Phi }_1=(\varphi _{11},\varphi _{12})`$ where $`\varphi _{1i}`$’s are two $`SU(2)_L`$ doublets, then $`\varphi _{11}`$ and $`\varphi _{12}`$ has $`Z_2\times Z_2^{}`$ property $`(+,+)`$ and $`(+,)`$ respectively. Thus, $`\varphi _{12}`$ has no massless mode, and hence can not have a VEV. Same remark applies for the first $`SU(2)_L`$ doublet of $`\mathrm{\Phi }_2`$. Thus, the assignments of the VEV’s of the Higgs fields are as follows:

$$\chi _R^{(0)}=\left(\begin{array}{c}v\\ 0\end{array}\right),\mathrm{\Phi }_1^{(0)}=\left(\begin{array}{cc}k_1& 0\\ 0& 0\end{array}\right),\mathrm{\Phi }_2^{(0)}=\left(\begin{array}{cc}0& 0\\ 0& k_2\end{array}\right).$$
(18)
This assignment breaks the $`SU(2)_L\times U(1)_R\times U(1)_{BL}`$ to the SM.

We comment about why we need two $`\mathrm{\Phi }`$ fields. In the case of the usual left-right model, because there are two vacuum expectation values in the same multiplet, we need only one $`\mathrm{\Phi }`$ to produce adequate mass matrices for up- and down-type quarks. In our model, since, there is only one vacuum expectation value in one multiplet $`\mathrm{\Phi }`$, then we can not construct the appropriate up- and down-type quark matrices with just one $`\mathrm{\Phi }`$ type multiplet.

## 3 Gauge Boson Mass Matrices and Mixings

The gauge boson mass matrices can be calculated using Eqs.(8,9) and the VEV’s in Eq.(18) and integrating over $`y`$. For the charged sector, we obtain,

$$\left(\begin{array}{cc}W_L^{+(n)}& W_R^{+(n)}\end{array}\right)M_{(n),\text{charged}}^2\left(\begin{array}{c}W_L^{(n)}\\ W_R^{(n)}\end{array}\right),$$
(19)
$$M_{(n),\text{charged}}^2=\left(\begin{array}{cc}\frac{g^2}{2}k^2+\left(\frac{2n}{R}\right)^2& 0\\ 0& \frac{g^2}{2}(k^2+v^2)+\left(\frac{2n+1}{R}\right)^2\end{array}\right),$$
(20)
where $`k^2=k_1^2+k_2^2`$.

Note a key feature of this model. Unlike usual left-right model, there is no left-right mixing. This is because, in the usual left-right model, the general assignment of VEV for $`\mathrm{\Phi }(2,2,0)`$ is

$$\mathrm{\Phi }=\left(\begin{array}{cc}k& 0\\ 0& k^{}\end{array}\right),$$
(21)
and the left-right mixing is proportional to $`kk^{}`$. As noted before, the orbifold $`Z_2\times Z_2^{}`$ symmetry requires either $`k`$ and $`k^{}`$ to be zero. Note also that even the lowest lying charged right handed gauge bosons are KK states and acquire masses from the orbifold compactification. For the neutral gauge bosons mass matrices, we obtain

$$\frac{1}{2}\underset{n=0}{\overset{\mathrm{}}{}}\left(\begin{array}{ccc}W_L^{0(n)}& W_R^{0(n)}& B^{(n)}\end{array}\right)M_{(n),\text{neutral}}^2\left(\begin{array}{c}W_L^{0(n)}\\ W_R^{0(n)}\\ B^{(n)}\end{array}\right),$$
(22)
$$M_{(n),\text{neutral}}^2=\left(\begin{array}{ccc}\frac{g^2}{2}k^2+\left(\frac{2n}{R}\right)^2& \frac{g^2}{2}k^2& 0\\ \frac{g^2}{2}k^2& \frac{g^2}{2}(k^2+v^2)+\left(\frac{2n}{R}\right)^2& \frac{gg^{}}{2}v^2\\ 0& \frac{gg^{}}{2}v^2& \frac{g^{}}{2}v^2+\left(\frac{2n}{R}\right)^2\end{array}\right).$$
(23)
Note that the zero mode neutral gauge bosons (except the photon) acquire masses only from the Higgs VEV’s, while their KK excitations get masses from both the orbifold compactification as well as the Higgs VEV’s. Their is left-right mixing in the neutral sector for each level, but there is no KK level mixing.

The mass spectra for the charged and neutral gauge bosons are obtained to be

$`M_{W_1^{(n)}}^2`$ $`=`$ $`{\displaystyle \frac{g^2}{2}}k^2+\left({\displaystyle \frac{2n}{R}}\right)^2(n0),`$ (24)
$`M_{W_2^{(n)}}^2`$ $`=`$ $`{\displaystyle \frac{g^2}{2}}(k^2+v^2)+\left({\displaystyle \frac{2n+1}{R}}\right)^2(n0),`$ (25)
$`M_{A^{(0)}}^2`$ $`=`$ $`0,`$ (26)
$`M_{Z_1^{(0)}}^2`$ $``$ $`{\displaystyle \frac{M_{W_1^{(0)}}^2}{\mathrm{cos}^2\theta _W}}\left(1(1\mathrm{tan}^2\theta _W)^2{\displaystyle \frac{k^2}{v^2}}\right),`$ (27)
$`M_{A^{(n)}}^2M_{Z_1^{(n)}}^2`$ $``$ $`\left({\displaystyle \frac{2n}{R}}\right)^2(n1),`$ (28)
$`M_{Z_2^{(n)}}^2`$ $``$ $`\left({\displaystyle \frac{2n}{R}}\right)^2+{\displaystyle \frac{\mathrm{cos}^2\theta _W}{2\mathrm{cos}2\theta _W}}g^2v^2(n0),`$ (29)
where $`\theta _W`$ is a weak mixing angle,

$$\mathrm{tan}\theta _W=\frac{g_Y}{g},g_Y=\frac{gg^{}}{\sqrt{g^2+g^2}}.$$
(30)
For the neutral sector, we express the mass eigenstates in terms of the current eigenstates

$$\left(\begin{array}{c}Z_1^{(n)}\\ Z_2^{(n)}\\ A^{(n)}\end{array}\right)=V\left(\begin{array}{c}W_L^{0(n)}\\ W_R^{0(n)}\\ B^{(n)}\end{array}\right).$$
(31)
We obtain the mixing matrix,

$$V=\left(\begin{array}{ccc}\mathrm{cos}\varphi & \mathrm{sin}\varphi & 0\\ \mathrm{sin}\varphi & \mathrm{cos}\varphi & 0\\ 0& 0& 1\end{array}\right)\left(\begin{array}{ccc}\mathrm{cos}\theta _W& \mathrm{sin}\theta _W\mathrm{tan}\theta _W& \mathrm{tan}\theta _W(\mathrm{cos}2\theta _W)^{1/2}\\ 0& (\mathrm{cos}2\theta _W)^{1/2}\mathrm{sec}\theta _W& \mathrm{tan}\theta _W\\ \mathrm{sin}\theta _W& \mathrm{sin}\theta _W& (\mathrm{cos}2\theta _W)^{1/2}\end{array}\right),$$
(32)
where

$$\mathrm{sin}\varphi \frac{(\mathrm{cos}2\theta _W)^{3/2}}{\mathrm{cos}^4\theta _W}\frac{k^2}{v^2}(\mathrm{cos}2\theta _W)^{1/2}\frac{M_{Z_1^{(0)}}^2}{M_{Z_2^{(0)}}^2}.$$
(33)
## 4 Gauge Bosons-Fermions Coupling

In our model, 5D theory has a left-right symmetry which is broken by the boundary conditions. At the boundary, $`y=\pi R/2`$, the gauge fields $`W_\mu ^\pm (x^\mu ,y)`$ vanish. Thus, the orbifold fixed point $`y=\pi R/2`$ does not respect the left-right symmetry. When we include the fermions in the theory, we have two choices: the fermions can propagate into the bulk or they are localized at the 4D wall orbifold fixed points. For this analysis, we assume that the fermions are localized at the 4D wall at the orbifold fixed point $`y=0`$. For this choice, the interaction of the fermions and the gauge bosons can be left-right symmetric. We use the same multiplet assignments for the fermions as in the usual left-right gauge symmetry. Then writing the gauge interaction of the fermions in five dimensions, supplemented by $`\delta (y)`$, and integrating over $`y`$, we obtain the four dimensional Lagrangian,

$$_4=\frac{g}{\mathrm{cos}\theta _W}Z_{i\mu }^{(n)}(A_i^{(n)}J_{VA}^\mu +B_i^{(n)}J_{V+A}^\mu ),$$
(34)
where

$$J_{VA}^\mu =\overline{\psi }\gamma ^\mu \frac{1\gamma _5}{2}\psi .$$
(35)
We obtain the coefficient $`A_i^{(n)}`$ and $`B_i^{(n)}`$ as follows.

$`A_1^{(0)}`$ $``$ $`T_L^3\left(1{\displaystyle \frac{\mathrm{sin}^2\theta _W}{(\mathrm{cos}2\theta _W)^{1/2}}}\mathrm{sin}\varphi \right)Q\mathrm{sin}^2\theta _W\left(1{\displaystyle \frac{\mathrm{sin}\varphi }{(\mathrm{cos}2\theta _W)^{1/2}}}\right),`$ (36)
$`B_1^{(0)}`$ $``$ $`T_R^3{\displaystyle \frac{\mathrm{cos}^2\theta _W}{(\mathrm{cos}2\theta _W)^{1/2}}}\mathrm{sin}\varphi Q\mathrm{sin}^2\theta _W\left(1{\displaystyle \frac{\mathrm{sin}\varphi }{(\mathrm{cos}2\theta _W)^{1/2}}}\right),`$ (37)
$`A_2^{(0)}`$ $``$ $`T_L^3{\displaystyle \frac{\mathrm{sin}^2\theta _W}{(\mathrm{cos}2\theta _W)^{1/2}}}Q{\displaystyle \frac{\mathrm{sin}^2\theta _W}{(\mathrm{cos}2\theta _W)^{1/2}}},`$ (38)
$`B_2^{(0)}`$ $``$ $`T_R^3{\displaystyle \frac{\mathrm{cos}^2\theta _W}{(\mathrm{cos}2\theta _W)^{1/2}}}Q{\displaystyle \frac{\mathrm{sin}^2\theta _W}{(\mathrm{cos}2\theta _W)^{1/2}}},`$ (39)
and for $`n1`$,

$`A_1^{(n)}=\sqrt{2}A_1^{(0)},B_1^{(n)}=\sqrt{2}B_1^{(0)},`$ (40)
$`A_2^{(n)}=\sqrt{2}A_2^{(0)},B_2^{(n)}=\sqrt{2}B_2^{(0)}.`$ (41)
Note that in Eqs.(36,37), we have set $`\mathrm{cos}\varphi 1`$ and in Eqs.(38,39), we have set $`\mathrm{cos}\varphi 1`$, $`\mathrm{sin}\varphi =0`$.

## 5 Phenomenological Implications

In this section, we briefly discuss the phenomenology of the model as well as the present approximate bounds on the mass of the $`W_2^{(0)}`$, $`Z_2^{(0)}`$ and the orbifold compactification scale, $`1/R`$. Details and more complete analysis will be present elsewhere . Detailed analysis for the usual left-right model using the LEP data can be found in Ref.. Our model has several important qualitative differences with the usual four-dimensional left-right model.

1. There will be tower of KK excitations both for the left and right-handed gauge bosons. The lowest $`W_2^{(n)}`$ is a KK state with mass $`1/R`$, whereas the first KK excitation of $`W_1^{(0)}`$ has a mass of $`2/R`$. With the present bound on of only about 2 TeV for $`1/R`$ (to be discussed below), few of these excitations might be produced at the LHC energy revealing the higher dimensional nature of the theory.
2. Unlike the usual left-right model, there is no left-right mixing in the charged gauge boson sector. Presence of such mixing can be measured in the angular asymmetry parameter in the polarized muon decay or in the observation of $`W_2W_1\gamma `$ decay. Observation of this mixing will be evidence against this orbifold symmetry breaking.
3. $`W_2^{(0)}`$ being a KK excited state, its coupling to the fermions is larger by factor $`\sqrt{2}`$ than in the usual left-right model. Thus, the production cross section as well as the decay width for $`W_2^{(0)}`$ will be twice of those in the usual left-right model. Lightest $`Z_2^{(n)}`$ is not an KK excited state, so its production cross section and decay width will be same as in usual left-right model. This property can be used to distinguish easily between the two models if $`W_2`$ and $`Z_2`$ are produced at the LHC.
4. For our model, we have

$$\frac{M_{W_2^{(0)}}^2\mathrm{cos}^2\theta _W}{M_{Z_2^{(0)}}\mathrm{cos}2\theta _W}=1+\frac{1/R^2}{\frac{1}{2}g^2v^2}.$$
(42)
Thus, for orbifold breaking, $``$ is larger than one, while for the usual left-right model, together with this Higgs breaking, $``$ is equal to 1. Since orbifold breaking scale is higher than the Higgs breaking in this model, $`W_2^{(0)}`$ is expected to be heavier than $`Z_2^{(0)}`$ while in the usual left-right model, $`W_2`$ is lighter than $`Z_2`$.
5. Since there is no left-right mixing, the contribution to neutrinoless double beta decay is expected to be less than in the usual left-right model.

We now discuss briefly the bounds on $`M_{W_2^{(0)}}`$, $`M_{Z_2^{(0)}}`$ and the orbifold compactification scale, $`1/R`$, for the model. The model has five parameters $`(g,g^{},k,v,1/R)`$. We choose an equivalent set $`(\alpha ,M_{W_1^{(0)}},M_{Z_1^{(0)}},M_{W_2^{(0)}},M_{Z_2^{(0)}})`$. For notational simplicity, from now on we denote $`W_1^{(0)}`$, $`Z_1^{(0)}`$, $`W_2^{(0)}`$, $`Z_2^{(0)}`$ by $`W_1`$, $`Z_1`$, $`W_2`$, $`Z_2`$, respectively.

### 5.1 Constraint on $`Z_2`$ mass

We calculate the $`\rho `$ parameter in our model, and use the measure value of the forward-backward asymmetry for $`e^+e^{}Z_{pole}e^+e^{}`$ at LEP to set lower bound on $`M_{Z_2}`$. $`\rho `$ parameter is defined by

$$\rho \frac{M_{W_1}^2}{M_{Z_1}^2\mathrm{cos}^2\theta _W}.$$
(43)
For our model,

$$\rho =1+\mathrm{\Delta }\rho _{\mathrm{LR}}+\mathrm{\Delta }\rho _{\mathrm{SM}},$$
(44)
where $`\mathrm{\Delta }\rho _{\mathrm{LR}}\mathrm{cos}2\theta _WM_{Z_1}^2/M_{Z_2}^2`$, $`\mathrm{\Delta }\rho _{\mathrm{SM}}3G_Fm_t^2/8\sqrt{2}\pi ^2`$. The $`\rho `$ parameter can also be expressed as

$$\rho \frac{M_{W_1}^2}{\mathrm{cos}^2\overline{\theta }_WM_{Z_1}^2}=\frac{M_{W_1}^2}{M_{Z_1}^2}\frac{4}{3+\frac{g_V}{g_A}(1+\mathrm{\Delta }_\varphi )},$$
(45)
where $`\mathrm{\Delta }_\varphi (1+\mathrm{cos}2\theta _W)M_{Z_1}^2/M_{Z_2}^2`$. In deriving Eq.(45), we have calculated the ratio of vector and axial-vector coupling $`g_V/g_A`$ from Eq.(34) and then substituted $`\mathrm{cos}^2\theta _W`$ in terms of $`g_V/g_A`$ in Eq.(43). We have also used Eq.(33). Then equating Eqs.(44) and (45), and using $`A_e={\displaystyle \frac{2g_Vg_A}{g_V^2+g_A^2}}=0.15138\pm 0.00216`$ , we obtain

$$M_{Z_2}>935(970)\mathrm{GeV}\mathrm{at}95\%(90\%)\mathrm{CL},$$
(46)
and

$$\frac{gv}{\sqrt{2}}>780(810)\mathrm{GeV}\mathrm{at}95\%(90\%)\mathrm{CL}.$$
(47)
### 5.2 Constraint on $`W_2`$ mass and $`1/R`$

Mass of the KK tower of the left-handed gauge boson depends on $`1/R`$. These provides additional contributions to the muon decay and thus lead to lower bound on $`1/R`$ . $`K`$-$`\overline{K}`$ mixing receives additional contribution from the $`W_1^{(m)}`$-$`W_2^{(n)}`$ exchanges at the one loop. This also leads to a more stringent bound on $`1/R`$ and hence on $`W_2^{(n)}`$ mass.

Following the work of Ref. and using the Fermi constant ($`G_F^{(2)}`$ in Ref.) for the $`\overline{\mathrm{MS}}`$ scheme, we obtain for our model

$$1+0.082\mathrm{\Delta }_\varphi +\frac{\pi ^2}{12}M_{W_1}^2R^2=0.99928\pm 0.0015.$$
(48)
This gives

$$\frac{1}{R}>1.20(1.36)\mathrm{TeV}\mathrm{at}95\%(90\%)\mathrm{CL}.$$
(49)
We now consider the constraint from $`K`$-$`\overline{K}`$ mixing. In left-right theory, there are additional box diagrams with both $`W_1`$ and $`W_2`$ exchanges. These diagrams contain large logarithms of the form $`\mathrm{ln}(M_{W_2}^2/m_c^2)`$, large LR hadronic matrix elements, and new short distance QCD corrections . The effective Hamiltonian for our model is the same as in the usual left-right model given in Ref., except $`1/M_{W_2}^2`$ is replaced by $`1/M_{W_2}^2`$ due to the exchanges of the KK tower with,

$$\frac{1}{M_{W_2}^2}=2\underset{n=0}{\overset{\mathrm{}}{}}\frac{1}{M_{W_2^{(n)}}^2}=\frac{\pi }{2}\frac{R^2}{\alpha }\mathrm{tanh}\left(\frac{\pi }{2}\alpha \right),$$
(50)
where

$$\alpha =R\sqrt{\frac{g^2}{2}(k^2+v^2)}.$$
(51)
The factor 2 comes from $`\sqrt{2}`$ factor in gauge couplings of the fermions to the KK excited gauge bosons. Using the bound for $`\sqrt{M_{W_2}^2}>1.6`$ TeV from Ref., we obtain from Eq.(50),

$$M_{W_2}>2.5\mathrm{TeV}.$$
(52)
Assuming $`\alpha <1`$ $`(1/R>gv/\sqrt{2})`$ as implicit in our pattern of symmetry breaking, we get

$$\frac{1}{R}>1.9\mathrm{TeV}.$$
(53)
## 6 Conclusions

We conclude summarizing our main results We have considered the orbifold breaking of the minimal extension of the SM gauge symmetry, namely, left-right gauge model in five dimensions. $`SU(2)_R`$ as well as the parity symmetry is broken to $`U(1)_R`$ via compactification to four dimensions. We have developed the formalism as well as calculated the gauge bosons mass matrices, mixings and their coupling to the fermions. The new model has several distinguishing features from the usual four dimensional left-right model as summarized in the beginning of section 5. The major features being the existence of the KK excitations of the gauge bosons, no left-right mixing in the charged sector, lightest $`W_2^{(n)}`$ is a KK excitation while $`Z_2^{(0)}`$ is not. We have discussed the phenomenology of the model briefly and set bounds on the masses of $`W_2^{(0)}`$, $`Z_2^{(0)}`$ as well as the compactification scale, $`1/R`$. These bounds are low enough for $`W_2^{(0)}`$, $`Z_2^{(0)}`$ and first few KK excitations of $`Z_2^{(n)}`$ to be produced at the LHC. The production cross sections as well as decay width for $`W_2^{(0)}`$ being different from the usual left-right model, while not for $`Z_2^{(0)}`$, is an interesting unique feature of the new model. The detailed phenomenological study of this model, as well as that the left-right model in five dimensions without orbifold breaking of gauge symmetry will be presented elsewhere .

## Acknowledgments

We thank K.S. Babu, J. Lykken and R.N. Mohapatra for discussions. We also acknowledge the warm hospitality and support of the Fermilab Theory Group during our participation in their Summer Visitor Program. S.N. also thanks R.N. Mohapatra for warm hospitality during his visit to the University of Maryland. This work was supported in part by US DOE Grants # DE-FG030-98ER-41076 and DE-FG-02-01ER-45684.


text:
# Computer simulation of topological defects around a colloidal particle or droplet dispersed in a nematic host

## I Introduction

Suspensions of solid particles or immiscible liquid droplets in a host fluid (colloids) have attracted wide interest, due to a number of industrial applications (they appear in food, paints, ink, drugs) and fundamental research (they show features such as Casimir forces between the particles, formation of supermolecular structures and novel phases). Colloidal systems with a liquid crystal as a host fluid are of special interestpoulin.p:1997.a ; poulin.p:1998.a ; lev.bi:1999.a . In the nematic liquid crystals considered here, while the system remains translationally disordered and liquid-like, there is long-range ordering of molecular orientations about a preferred direction, termed the director. Elastic deformations of the director field around the colloidal particles produce additional long-range forces between them. These interactions can be of dipolar or quadrupolar type depending on the symmetry of the director field around the particles lubensky.tc:1998.a , and this in turn is extremely sensitive to the boundary conditions on the particle surface and the size of the particles kuksenok.ov:1996.a ; shiyanovskii.sv:1998.a ; mondain-monval.o:1999.a .

To understand the interaction between the particles, it is important to know the liquid crystal ordering near one single particle. This ordering is also important for calculation of the elastic light scattering from nematic emulsions lednei.m:1999.a . The complication here is the presence of topological defects in such emulsions. Isolated drops provide a spherical confining geometry for the liquid crystal. Sufficiently strong homeotropic anchoring of the director (that is, normal to the particle surface) then induces a radial hedgehog defect with topological charge $`+1`$. If the director field is uniform far from the particle, i.e. the total charge of the whole system is zero, topological considerations imply that an additional defect must be created in the medium to compensate the radial hedgehog.

There are several types of defect which can arise in this case. Two are illustrated in Fig. 1. The first is a hyperbolic hedgehog with a topological charge $`1`$, called a dipolar or satellite defect. The second is a quadrupolar or Saturn-ring defect, i.e. a $`1/2`$ strength disclination ring that encircles the spherical particle. Theoretical and numerical work based on the elastic theory ruhwandl.rw:1997.b ; stark.h:1999  suggest that the dipole configuration is stable for the micron-sized droplets which are usually realised experimentally; the Saturn-ring configuration should appear if the droplet size is reduced and, when present, it is always predicted to be most stable in the equatorial plane normal to the director. If the strength of the surface anchoring is weak enough, a third, surface-ring, director configuration is possible kuksenok.ov:1996.a ; stark.h:1999 . It has been also found that the twisted dipole configuration is possible for high enough ratios of twist to splay elastic constants stark.h:1999 .

However, the elastic theory has several disadvantages because of the way it treats the core structure of the defect embedded into the nematic host. First, the defect core region is considered as an isotropic inclusion with some unknown free energy which is used as an adjustable parameter of the theory. Second, the liquid crystalline phase is treated as uniaxial. However, near the defect core (or indeed the particle surface) these assumptions are no longer valid. As has already been demonstrated biscari.p:1997.a ; mottram.nj:1997.a ; sigillo.i:1998.a ; andrienko.d:2000.b , the defect core of the simplest disclination line of strength $`+1`$ has a rather complex structure: the order parameter varies near the core region; the uniaxial phase becomes biaxial; even the density of the mesophase can be affected by the presence of the wall or the defect andrienko.d:2000.b ; allen.mp:1999.a .

For a better description it is necessary to use the full order parameter tensor to describe liquid crystalline ordering sonnet.a:1995.a ; schopohl.n:1987.a ; schopohl.n:1988.a . This tensor exhibits no anomalous behaviour at the singularity of the director field. Moreover, one can resolve order parameter variation as well as biaxiality of the defect core using a Landau-de Gennes phenomenological expansion of the free energy. In this framework, only the liquid crystal density is assumed to be fixed. In its turn, density variation can be taken into account using Onsager theory allen.mp:1999.a , although that approach will not be pursued here.

Another approach to the study of defect core structure is to use computer simulation. Indeed, computer simulation is a well established method to treat bulk elastic coefficients allen.mp:1988.a ; allen.mp:1990.a , the surface anchoring strength allen.mp:1999.a ; andrienko.preprint , and structures of disclination cores andrienko.d:2000.b ; hudson.sd:1993.a . This means that computer simulation allows one to investigate the details of liquid crystalline structure which cannot be resolved experimentally or using phenomenological theories.

In this paper we present the results of molecular dynamics (MD) simulations of the topological defects which appear in the liquid crystalline mesophase around a spherical droplet or colloid particle. Our study complements previous results obtained by Billeter and Pelcovits billeter.jl:2000.a , who used systems of 2048 molecules modelled by the Gay-Berne potential. The present study investigates the effect of changing the droplet size, and uses much larger numbers of molecules, up to one million. This turns out to be essential to avoid finite-size effects which are particularly important for the satellite defect, since it causes long-range director deformation. As well as observing both the Saturn-ring and satellite defects, with the latter being stable only for larger particle sizes as expected, we also observe a transition between these two structures involving an intermediate, non-equatorial, surface-ring defect.

The paper is organized as follows. In Sec. II we present the computational details and molecular models we use to simulate the liquid crystal mesophase and the interaction of the molecules with the droplet surface. Section III contains the results of the simulations: density, director, order parameter, and biaxiality profiles for the Saturn ring, satellite, and surface ring defects. We also compare our results to the known predictions of the elastic theory. Concluding remarks are given in Sec. IV.

## II Molecular model and simulation methods

Molecular dynamics simulations were carried out using axially symmetric molecules interacting through the pair potential

$$v_{ij}=\{\begin{array}{cc}4\epsilon _0\left(\varrho _{ij}^{12}\varrho _{ij}^6\right)+\epsilon _0,\hfill & \hfill \varrho _{ij}^6<2\\ 0\hfill & \hfill \varrho _{ij}^6>2\end{array}.$$
(1)
Here $`\varrho _{ij}=(r_{ij}\sigma _{ij}+\sigma _0)/\sigma _0`$; $`r_{ij}`$ is the center-center separation, $`\sigma _0`$ a size parameter, $`\epsilon _0`$ an energy parameter (both taken to be unity) and the orientation-dependent diameter $`\sigma _{ij}`$ is defined by

$`\sigma _{ij}=\sigma _0\left\{1{\displaystyle \frac{\chi }{2}}\left[{\displaystyle \frac{(\widehat{𝐫}_{ij}\widehat{𝐮}_i+\widehat{𝐫}_{ij}\widehat{𝐮}_j)^2}{1+\chi (\widehat{𝐮}_i\widehat{𝐮}_j)}}+{\displaystyle \frac{(\widehat{𝐫}_{ij}\widehat{𝐮}_i\widehat{𝐫}_{ij}\widehat{𝐮}_j)^2}{1\chi (\widehat{𝐮}_i\widehat{𝐮}_j)}}\right]\right\}^{1/2}`$ (2)
where $`\chi =(\kappa ^21)/(\kappa ^2+1)`$, $`\kappa `$ being the elongation. In this work we used $`\kappa =3`$ throughout. The orientation dependence is written in terms of the direction of the center-center vector $`\widehat{𝐫}_{ij}=𝐫_{ij}/r_{ij}`$ and the unit vectors $`\widehat{𝐮}_i`$, $`\widehat{𝐮}_j`$ which specify the molecular symmetry axes. This is a soft repulsive potential, describing (approximately) ellipsoidal molecules; it may be thought of as a variant of the standard Gay-Berne potential berne.bj:1972.a ; gay.jg:1981.a  with exponents $`\mu =0,\nu =0`$. The molecular mass $`m`$ was taken to be unity, and the molecular moment of inertia fixed as $`I=2.5m\sigma _0^2`$.

The interaction of molecule $`i`$ with the droplet was given by a shifted Lennard-Jones repulsion potential between the centers, having exactly the same form as eqn (1), but with $`\varrho _{ij}`$ replaced by $`\varrho _i=(|𝐫_i𝐫_c|\sigma _c+\sigma _0)/\sigma _0`$ and $`\sigma _c=R+\sigma _0/2`$. Here, $`R`$ is the colloid radius, and $`𝐫_c`$ the position of the colloid center. This interaction potential results in homeotropic anchoring of the liquid crystal molecules, normal to the particle surface.

The systems consisted of $`N=`$ 8,000–1,000,000 particles depending on the droplet radius (in the range $`R/\sigma _0=3\mathrm{}15`$) and defect type: details appear in Table 1. A molecular dynamics program was run on a Cray T3E using a domain decomposition algorithm wilson.mr:1997.b . A reduced temperature $`k_\mathrm{B}T/\epsilon _0=1`$ was used throughout (for this model, the phase behaviour is not sensitively dependent on temperature, as there are no attractive forces). The system size was chosen so that the number density of the liquid crystal far from the colloid was $`\rho \sigma _0^3=0.35`$, which lies well within the nematic region, with a corresponding bulk order parameter $`S0.81`$. For this system, in the reduced units defined by $`\sigma _0`$, $`\epsilon _0`$ and $`m`$, a timestep $`\delta t=0.004`$ was found suitable.

Cubic periodic boundary conditions were employed in all the simulations. To facilitate the analysis, the position of the droplet was fixed in the centre of the simulation box, and a global constraint was applied to fix the orientation of the director along the $`z`$ axis germano.preprint .

To obtain the particular defect types of interest we have used several ways to prepare the initial configuration:

1. The radius of the colloid droplet was steadily increased from a small value in systems which were already in the nematic state. This takes about $`10^4`$ steps to increase the droplet radius up to $`R/\sigma _0=10`$ and about $`10^4`$ steps to equilibrate the system with the defect. This method generates an energetically favourable configuration of the kind which is stable for small colloid particles (i.e the ring defect).
2. Disordered, isotropic configurations containing the colloid droplet were compressed to the ordered, nematic, state. This method, in principle, should give the lowest free-energy configurations in an unbiased way. However, for large systems, equilibration from the isotropic phase is extremely time-consuming: systems split into small domains which then realign (coarsen).
3. For large systems, we prepared director configurations in the nematic state with the defect embedded in them. To introduce the defect into the mesophase we used approximate analytical expressions for the director field $`𝐧(𝐫)`$ around the droplet, which were used to determine the initial molecular orientations. This configuration was diluted, i.e. the molecule coordinates were scaled so that they did not overlap with each other and the colloid droplet. We compressed the system under low temperature ($`T=0.1`$) to the desired density. The low-temperature compression preserves the director structure in the system. Therefore, the original defect structure is still present in the system after the compression. After the compression, the system was equilibrated for $`10^5`$ steps. This method allows one to prepare and observe metastable configurations, i.e. those which are local minima of the system free energy.

## III Simulation results and discussion

Simulation results were analysed to give director, density, order parameter, and biaxiality maps. Coordinate systems used to describe positional and orientational variables are shown in Fig. 2. Positions, relative to the colloid particle at the origin, are expressed in spherical polar coordinates $`(r,\theta ,\varphi )`$; the system was assumed to be invariant to rotations about the $`z`$ axis. Accordingly, all quantities were averaged over angle $`\varphi `$ (by rotating molecular positions and orientations together) before accumulating simulation averages on a grid with $`\mathrm{\Delta }r=`$0.05–0.1$`\sigma _0`$, $`\mathrm{\Delta }\theta =10^{}`$. At each grid point, the order tensor $`𝐐`$ was resolved into components based on cylindrical polar unit vectors, pointing (i) along the $`z`$-axis $`\widehat{𝐳}`$, (ii) in the direction $`\widehat{𝐞}_\rho `$ of increasing distance $`\rho =\sqrt{x^2+y^2}`$ from the $`z`$-axis, and (iii) in the tangential direction $`\widehat{𝐞}_\varphi =\widehat{𝐳}\times \widehat{𝐞}_\rho `$:

$$Q_{\alpha \beta }(r_i,\theta _j)=\frac{1}{n_{\{i,j\}}}\underset{k=1}{\overset{n_{\{i,j\}}}{}}\left\{\frac{3}{2}u_{k\alpha }u_{k\beta }\frac{1}{2}\delta _{\alpha \beta }\right\}\alpha ,\beta =\rho ,\varphi ,z$$
(3)
where there are $`n_{\{i,j\}}`$ molecules present in the bin $`\{i,j\}`$, $`\delta _{\alpha \beta }`$ is the Kronecker delta, $`\mathrm{}`$ denotes an ensemble average. Diagonalizing this tensor, for each bin, gives three eigenvalues and three corresponding eigenvectors. The largest eigenvalue defines the order parameter $`S(r,\theta )`$ for each bin. The biaxiality $`\alpha `$ is defined as

$$\alpha =\frac{1}{3}\left(S_2S_3\right),$$
(4)
where $`S_2`$, $`S_3`$ are the two remaining eigenvalues of the averaged order tensor $`𝐐`$ biscari.p:1997.a .

### III.1 Ring defect

For all studied radii ($`R/\sigma _0=`$ 3–15) the ring defect appears immediately after equilibration of the system starting from the isotropic state or blowing up the droplet in the nematic state. We therefore concluded that this type of the defect is energetically more favourable for the chosen droplet sizes. For large configurations, we also used the method with the predefined director field. In the case of the ring defect, we used the trial function for the director angle (see Fig. 2)

$$\beta (r,\theta )=\mathrm{arccos}[n_z(r,\theta )]$$

proposed by Kuksenok et al ruhwandl.rw:1997.b ; shiyanovskii.sv:1998.a . This trial function captures the far-field behavior and a ring of $`(1/2)`$ singularity at $`r=a_\mathrm{r}`$, $`\theta =\pi /2`$:

$$\beta (r,\theta )=\theta \frac{1}{2}\mathrm{arctan}\frac{\mathrm{sin}2\theta }{1/f(r)+\mathrm{cos}2\theta }.$$
(5)
Here $`f(r)`$ is a unique function of $`r`$ and independent of the angle $`\theta `$. $`f(r)`$ has also to comply with the boundary conditions: $`1/f(\mathrm{})=0`$ ($`\beta =0`$) far from the particle and $`f(R)=0`$ ($`\beta =\theta `$) on the particle surface.The explicit form of the function $`f(r)`$ can be found in refs ruhwandl.rw:1997.b ; shiyanovskii.sv:1998.a .

A typical director map of the ring defect obtained from the simulations is shown in Fig. 3. From this map one can see that the ring defect does not have long-range director distortions. Its core region is located very close to the droplet surface and the director distortion vanishes very quickly in the liquid crystal bulk. This is in agreement with the quadrupolar nature of the defect: far from the particle the director deviation angle has asymptotic behaviour $`\beta (R/r)^3\mathrm{sin}2\theta `$. Therefore, this type of defect can be studied using a comparatively small number of particles and correspondingly small simulation boxes (see Table 1 for details).

Typical density profiles for the ring defect with $`R=15`$ are shown in Fig. 4 for $`\theta =0,\pi `$ (not intersecting the defect) and $`\theta =\pi /2`$ (crossing the disclination ring). The profiles which avoid the disclination have oscillating structure near the particle surface which is typical for a liquid-wall interface. The profiles which cross the disclination ring do not have oscillations. The difference may be due to the partial melting of the liquid crystal in the disclination core region. This melting damps the influence of the droplet surface on the interface region. Note that, even though the disclination core is located close to the particle surface, the region where the density has an oscillating structure is quite big. Therefore, the simulation box has to be of adequate size in order not to affect the defect structure.

The order parameter profiles for $`\theta =0,\pi /2`$ are shown in Fig 5. The shape of these profiles in general reflects the typical structure of the core: the center of the core has lower order than the bulk and the core region extends over a few molecular lengths. Using order parameter profiles one can also define the position of the disclination ring as the location of the minimum of the order parameter. For large enough $`R`$ a second minimum appears, indicating that the disclination ring defect has a complex structure. This minimum is probably due to the density modulation near the droplet surface. As we will see, the density modulation also influences the rest of the profiles.

To emphasise the complex structure of the defect core we plot the biaxiality profiles (Fig 6). From the order and biaxiality profiles one can see that the main biaxial ring is accompanied by one additional biaxial ring for large $`R`$, or even two extra rings for some $`R`$ (e.g. $`R/\sigma _0=5,6`$). Again, this is most likely due to the density modulation near the droplet surface.

Using the minima of the order profiles (or, with the same results, the maxima of the biaxiality profiles) we extracted the distance from the core of the disclination ring to the particle surface. The dependence of this distance on the particle radius $`R`$ is shown in Fig 7. It is interesting to compare with the phenomenological theory predicting linear dependence of the ring defect radius on the droplet radius: $`a_\mathrm{r}1.25R`$ from minimization of the elastic free energy using a trial function kuksenok.ov:1996.a , $`a_\mathrm{r}1.13R`$ using a simulated annealing method ruhwandl.rw:1997.b , or $`a_\mathrm{r}1.26R`$ stark.h:1999 . Our MD simulation results give $`a_\mathrm{r}R=0.33\sigma _0+(0.164\pm 0.004)R`$ which is in good agreement with the phenomenological theory, especially if one bears in mind the complex structure of the defect core.

### III.2 Satellite defect

The director field around the satellite defect is illustrated in Fig 8. The director distortion extends much further than that of the ring defect. This is a direct consequence of the symmetry of the director distribution of the satellite defect: far from the particle, the director angle vanishes as $`\beta (R/r)^2\mathrm{sin}\theta `$, i.e. it is like a dipolar term in a multipole expansion. Therefore, to study the satellite defect, one needs very large systems. We used one million particles and droplet radius $`R=15`$.

The approach involving a trial function was used to generate the dipolar initial configuration, as in the case of the Saturn ring. In this case superposition of the radial and hyperbolic hedgehogs implies the following ansatz shiyanovskii.sv:1998.a :

$$\beta (r,\theta )=\theta \mathrm{arctan}\frac{\mathrm{sin}\theta }{1/f(r)+\mathrm{cos}\theta }.$$
(6)
Again, $`f(r)`$ is supposed to be a unique function of $`r`$ which does not depend on the angle $`\theta `$. The boundary condition now is $`1/f(\mathrm{})=0`$ ($`\beta =0`$) far from the particle; the position of the hyperbolic hedgehog is defined by $`f(a_\mathrm{s})=1`$. After the initial configuration was generated the system was equilibrated for $`50,000`$ steps with the subsequent production runs extending to $`500,000`$ steps.

The density profiles for the satellite defect are shown in Fig 9. The following directions are shown: $`\theta =\pi `$ (through the defect) and $`\theta =0,\pi /2`$ (avoiding defect). One can see that the density profile at $`\theta =\pi `$ (across the defect core) has less prominent oscillating structure than the other two: this is again presumably due to the partial disordering of the mesophase in the core region.

The order parameter profiles for $`\theta =0,\pi /2,\pi `$ are shown in Fig 10. One can see that the defect core region is quite elongated with its long axis parallel to the far-field director. It is difficult to judge the position of the satellite defect from the order parameter profiles: the region occupied by the disclination core is rather large.

The biaxiality profiles for the same values of $`\theta `$ are shown in Fig 11. From these profiles one can see that the center of the defect core is located at a distance $`a_\mathrm{s}1.4R`$. The value predicted by the elastic theory is about $`1.22R`$ for the simulated annealing calculations ruhwandl.rw:1997.b ; $`1.17R`$ poulin.p:1997.a  or $`1.46R`$ shiyanovskii.sv:1998.a  for the free energy minimization using a trial function. Again, as in the case of the ring defect, both order parameter and biaxility profiles are affected by the density oscillations near the particle surface.

### III.3 Off-center ring

Simulation results show that both the satellite and ring defects are at least metastable for $`R/\sigma _0=15`$: once the particular defect is realized in the system, it is stable over the timescale that is accessible to our simulations. However, the satellite defect is not stable for the smaller droplets. Indeed, we observed a rapid transition (several thousands of MD steps) of the satellite defect to the ring defect for $`R/\sigma _0<10`$. Equilibrating the initial configuration with the satellite defect in the cell with droplet radius $`R/\sigma _0=10`$, we observed that it evolves into an off-centered ring defect: a typical nematic director map is shown in Fig 12. The ring moved slowly, evolving towards an equatorial Saturn ring configuration. Doing long runs (up to a million timesteps) we conclude that this is an intermediate state between the satellite and the Saturn ring defect. The $`z`$-coordinate of the ring, relative to the droplet center, as a function of the number of the timesteps, is shown in Fig 13. The evolution dynamics is quite slow. In principle, one might observe the same type of transition in the opposite direction, for droplet sizes large enough to stabilize the satellite defect; this is still unreachable for the system sizes we explore here. Note that elastic theory also predicts the off-center ring configuration to be unstable stark.h:1999 , with the transition from the dipole configuration to the Saturn ring configuration occurring via this intermediate state.

## IV Conclusions

We used molecular dynamics to study a spherical object, representing a small colloidal particle or droplet, suspended in a nematic liquid crystal matrix modelled with the soft ellipsoid potential. Homeotropic boundary conditions and strong anchoring create a hedgehog director configuration on the particle surface and in its vicinity; we have studied the defect structure around the particle which cancels this hedgehog defect and produces a uniform director field at large distances. We investigated systems up to $`10^6`$ particles with a domain decomposition program on a massively parallel computer, conducting runs of up to $`1.5\times 10^6`$ timesteps.

Our simulation results show that, in the case of a small droplet, only a Saturn ring defect is stable; an initial configuration containing a satellite defect evolves spontaneously into a ring. For large enough droplets, however, both the satellite and the ring defect are at least metastable on the timescale of the simulations. For intermediate sizes of colloid particle, a non-equatorial surface ring evolves very slowly towards the Saturn ring configuration.

Using order parameter maps we are able to resolve the position of the core of the defect; these also show that the nematic phase is strongly biaxial near the defect core. In these systems, the defect region is quite large: in some cases of a similar size to the colloid particle itself. Far from the particle the director profiles are in good agreement with those predicted by elastic theory. The elastic theory also predicts quite well the variation of defect position with colloid particle radius.

It should be borne in mind that the colloid dimensions studied here are much smaller than those typically investigated experimentally; indeed, it is quite surprising that the satellite defect is observable in our simulations, and that the off-center surface ring, which is never seen in the elastic theory, appears, albeit as a transition state. It is hoped that further work, aimed at estimating free energy differences between these structures, will clarify the situation.

###### Acknowledgements.

This research was supported by EPSRC grants GR/L89990 and GR/M16023, and through INTAS grant 99-00312. D.A. acknowledges the support of the Overseas Research Students Grant; G.G. acknowledges the support of a British Council Grant; M.P.A. is grateful to the Alexander von Humboldt foundation and the Leverhulme Trust.