Transient cavities and the excess chemical potentials of hard-spheroid solutes in dipolar hard sphere solvents

Monte Carlo computer simulations are used to study transient cavities and the solvation of hard-spheroid solutes in dipolar hard sphere solvents. The probability distribution of spheroidal cavities in the solvent is shown to be well described by a Gaussian function, and the variations of fit parameters with cavity elongation and solvent properties are analyzed. The excess chemical potentials of hard-spheroid solutes with aspect ratios $x$ in the range $1/5 \leq x \leq 5$, and with volumes between one and twenty times that of a solvent molecule, are presented. It is shown that for a given molecular volume and solvent dipole moment (or temperature) a spherical solute has the lowest excess chemical potential and hence the highest solubility, while a prolate solute with aspect ratio $x$ should be more soluble than an oblate solute with aspect ratio $1/x$. For a given solute molecule, the excess chemical potential increases with increasing temperature; this same trend is observed in the case of hydrophobic solvation. To help interpret the simulation results, comparison is made with a scaled-particle theory that requires prior knowledge of a solute-solvent interfacial tension and the pure-solvent equation of state, which parameters are obtained from simulation results for spherical solutes. The theory shows excellent agreement with simulation results over the whole range of solute elongations considered.Comment: 10 pages, 10 figure

Phase Transitions in the Multicomponent Widom-Rowlinson Model and in Hard Cubes on the BCC--Lattice

We use Monte Carlo techniques and analytical methods to study the phase diagram of the M--component Widom-Rowlinson model on the bcc-lattice: there are M species all with the same fugacity z and a nearest neighbor hard core exclusion between unlike particles. Simulations show that for M greater or equal 3 there is a ``crystal phase'' for z lying between z_c(M) and z_d(M) while for z > z_d(M) there are M demixed phases each consisting mostly of one species. For M=2 there is a direct second order transition from the gas phase to the demixed phase while for M greater or equal 3 the transition at z_d(M) appears to be first order putting it in the Potts model universality class. For M large, Pirogov-Sinai theory gives z_d(M) ~ M-2+2/(3M^2) + ... . In the crystal phase the particles preferentially occupy one of the sublattices, independent of species, i.e. spatial symmetry but not particle symmetry is broken. For M to infinity this transition approaches that of the one component hard cube gas with fugacity y = zM. We find by direct simulations of such a system a transition at y_c ~ 0.71 which is consistent with the simulation z_c(M) for large M. This transition appears to be always of the Ising type.Comment: 11 pages, 4 postscript figures (added in replacement), Physica A (in press

In-plane structure and ordering at liquid sodium surfaces and interfaces from ab initio molecular dynamics

Atoms at liquid metal surfaces are known to form layers parallel to the surface. We analyze the two-dimensional arrangement of atoms within such layers at the surface of liquid sodium, using ab initio molecular dynamics (MD) simulations based on density functional theory. Nearest neighbor distributions at the surface indicate mostly 5-fold coordination, though there are noticeable fractions of 4-fold and 6-fold coordinated atoms. Bond angle distributions suggest a movement toward the angles corresponding to a six-fold coordinated hexagonal arrangement of the atoms as the temperature is decreased towards the solidification point. We rationalize these results with a distorted hexagonal order at the surface, showing a mixture of regions of five and six-fold coordination. The liquid surface results are compared with classical MD simulations of the liquid surface, with similar effects appearing, and with ab initio MD simulations for a model solid-liquid interface, where a pronounced shift towards hexagonal ordering is observed as the temperature is lowered

Co-cliques and star complements in extremal strongly regular graphs

Suppose that the positive integer μ is the eigenvalue of largest multiplicity in an extremal strongly regular graph G. By interlacing, the independence number of G is at most 4μ2 + 4μ - 2. Star complements are used to show that if this bound is attained then either (a) μ = 1 and G is the Schläfli graph or (b) μ = 2 and G is the McLaughlin graph

Undulation instabilities in the meniscus of smectic membranes

Using optical microscopy, phase shifting interferometry and atomic force microscopy, we demonstrate the existence of undulated structures in the meniscus of ferroelectric smectic-C* films. The meniscus is characterized by a periodic undulation of the smectic-air interface, which manifests itself in a striped pattern. The instability disappears in the untilted smectic-A phase. The modulation amplitude and wavelength both depend on meniscus thickness. We study the temperature evolution of the structure and propose a simple model that accounts for the observed undulations.Comment: Submitted to PR

Relations between (κ, τ)-regular sets and star complements

Let G be a finite graph with an eigenvalue μ of multiplicity m. A set X of m vertices in G is called a star set for μ in G if μ is not an eigenvalue of the star complement G\X which is the subgraph of G induced by vertices not in X. A vertex subset of a graph is (k ,t)-regular if it induces a k -regular subgraph and every vertex not in the subset has t neighbors in it. We investigate the graphs having a (k,t)-regular set which induces a star complement for some eigenvalue. A survey of known results is provided and new properties for these graphs are deduced. Several particular graphs where these properties stand out are presented as examples

On multiple eigenvalues of trees

Let T be a tree of order n>6 with μ as a positive eigenvalue of multiplicity k. Star complements are used to show that (i) if k>n/3 then μ=1, (ii) if μ=1 then, without restriction on k, T has k+1 pendant edges that form an induced matching. The results are used to identify the trees with a non-zero eigenvalue of maximum possible multiplicity

Density functional theory of inhomogeneous liquids. I. The liquid-vapor interface in Lennard-Jones fluids

A simple model is proposed for the direct correlation function (DCF) for simple fluids consisting of a hard-core contribution, a simple parametrized core correction, and a mean-field tail. The model requires as input only the free energy of the homogeneous fluid, obtained, e.g., from thermodynamic perturbation theory. Comparison to the DCF obtained from simulation of a Lennard-Jones fluid shows this to be a surprisingly good approximation for a wide range of densities. The model is used to construct a density functional theory for inhomogeneous fluids which is applied to the problem of calculating the surface tension of the liquid-vapor interface. The numerical values found are in good agreement with simulation

Phase behaviour of a symmetrical binary fluid mixture

We have investigated the phase behaviour of a symmetrical binary fluid mixture for the situation where the chemical potentials $\mu_1$ and $\mu_2$ of the two species differ. Attention is focused on the set of interparticle interaction strengths for which, when $\mu_1=\mu_2$, the phase diagram exhibits both a liquid-vapor critical point and a tricritical point. The corresponding phase behaviour for the case $\mu_1\ne\mu_2$ is investigated via integral-equation theory calculations within the mean spherical approximation (MSA), and grand canonical Monte Carlo (GCMC) simulations. We find that two possible subtypes of phase behaviour can occur, these being distinguished by the relationship between the critical lines in the full phase diagram in the space of temperature, density, and concentration. We present the detailed form of the phase diagram for both subtypes and compare with the results from GCMC simulations, finding good overall agreement. The scenario via which one subtype evolves into the other, is also studied, revealing interesting features.Comment: 22 pages, 13 figure

Constraining properties of GRB magnetar central engines using the observed plateau luminosity and duration correlation

An intrinsic correlation has been identified between the luminosity and duration of plateaus in the X-ray afterglows of Gamma-Ray Bursts (GRBs; Dainotti et al. 2008), suggesting a central engine origin. The magnetar central engine model predicts an observable plateau phase, with plateau durations and luminosities being determined by the magnetic fields and spin periods of the newly formed magnetar. This paper analytically shows that the magnetar central engine model can explain, within the 1$\sigma$ uncertainties, the correlation between plateau luminosity and duration. The observed scatter in the correlation most likely originates in the spread of initial spin periods of the newly formed magnetar and provides an estimate of the maximum spin period of ~35 ms (assuming a constant mass, efficiency and beaming across the GRB sample). Additionally, by combining the observed data and simulations, we show that the magnetar emission is most likely narrowly beamed and has $\lesssim$20% efficiency in conversion of rotational energy from the magnetar into the observed plateau luminosity. The beaming angles and efficiencies obtained by this method are fully consistent with both predicted and observed values. We find that Short GRBs and Short GRBs with Extended Emission lie on the same correlation but are statistically inconsistent with being drawn from the same distribution as Long GRBs, this is consistent with them having a wider beaming angle than Long GRBs.Comment: MNRAS Accepte