相关论文: Soft core thermodynamics from self-consistent hard…
The thermodynamic stability of the hard-sphere gas has been examined, using the formalism of scaled particle theory [SPT], and by applying explicitly the conditions of stability required by both the second and third laws of thermodynamics.…
A grand canonical system of hard-core bosons, subject to thermal fluctuations, is studied on a lattice. Starting from the slave-boson representation with fields for occupied and unoccupied sites, an effective field theory is derived in…
We study the Kern-Frenkel model for patchy colloids using Barker-Henderson second-order thermodynamic perturbation theory. The model describes a fluid where hard sphere particles are decorated with one patch, so that they interact via a…
We present a coarse-grained lattice model of solvation thermodynamics and the hydrophobic effect that implements the ideas of Lum-Chandler-Weeks (LCW) theory [J. Phys. Chem. B 103, 4570 (1999)] and improves upon previous lattice models…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
A simple theory for the leading-order correction g_1(r) to the structure of a hard-sphere liquid with discrete (e.g. square-well) potential perturbations is proposed. The theory makes use of a general approximation that effectively…
In simulating continuum model fluids that undergo phase separation and criticality, significant gains in computational efficiency may be had by confining the particles to the sites of a lattice of sufficiently fine spacing, $a_{0}$…
Using the self-consistent Ornstein-Zernike approximation (SCOZA) results for the 3D Ising model, we obtain phase diagrams for binary mixtures described by decorated models. We obtain the plait point, binodals, and closed-loop coexistence…
We provide a comprehensive presentation of the Hierarchical Reference Theory (HRT) in the smooth cut-off formulation. A simple and self-consistent derivation of the hierarchy of differential equations is supplemented by a comparison with…
Integral equation of pure liquids, combined with a new "scaling approximation" based on a corresponding states treatment of pair correlation functions, is used to evaluate approximate structure factors for colloidal fluids constituted of…
In this article we review the thermodynamics of liquids in the framework of the inherent structure formalism. We then present calculations of the distribution of the basins in the potential energy of a binary Lennard-Jones mixture as a…
A simple model of dimerizing hard spheres with highly nontrivial fluid-solid phase behaviour is proposed. The model is studied using the recently proposed resummed thermodynamic perturbation theory for central force (RTPT-CF) associating…
A general equation of state for the hard-body reference system of real fluid has been developed from first principles, statistical mechanical arguments using metric differential geometry to describe the "available volume," V0, and its…
We develop a perturbation theory of quantum (and classical) master equations with slowly varying parameters, applicable to systems which are externally controlled on a time scale much longer than their characteristic relaxation time. We…
The shear-transformation-zone (STZ) theory has been remarkably successful in accounting for broadly peaked, frequency-dependent, viscoelastic responses of amorphous systems near their glass temperatures $T_g$. This success is based on the…
We investigate the origin of the breakdown of the Stokes-Einstein relation (SER) between diffusivity and viscosity in undercooled melts. A binary Lennard-Jones system, as a model for a metallic melt, is studied by molecular dynamics. A weak…
A molecular theory of the glass transition of network forming liquids is developed using a combination of self-consistent phonon and liquid state approaches. Both the dynamical transition and the entropy crisis characteristic of random…
Previously, it has been shown that the direct correlation function for a Lennard-Jones fluid could be modeled by a sum of that for hard-spheres, a mean-field tail and a simple linear correction in the core region constructed so as to…
Diffusion in bidisperse Brownian hard-sphere suspensions is studied by Stokesian Dynamics (SD) computer simulations and a semi-analytical theoretical scheme for colloidal short-time dynamics, based on Beenakker and Mazur's method [Physica…
The first paper of this series [J. Chem. Phys. 158, 034103 (2023)] demonstrated that excess entropy scaling holds for both fine-grained and corresponding coarse-grained (CG) systems. Despite its universality, a more exact determination of…