Thermodynamically consistent reference interaction site model theory of the tangent diatomic fluid

Thermodynamically self-consistent theory for the Blume-Capel model.

We use a self-consistent Ornstein-Zernike approximation to study the Blume-Capel ferromagnet on three-dimensional lattices. The correlation functions and the thermodynamics are obtained from the solution of two coupled partial differential equations. The theory provides a comprehensive and accurate description of the phase diagram in all regions, including the wing boundaries in a nonzero magne...

A Thermodynamically-Consistent Non-Ideal Stochastic Hard-Sphere Fluid

A grid-free variant of the Direct Simulation Monte Carlo (DSMC) method is proposed, named the Isotropic DSMC (I-DSMC) method, that is suitable for simulating dense fluid flows at molecular scales. The I-DSMC algorithm eliminates all grid artifacts from the traditional DSMC algorithm; it is Galilean invariant and microscopically isotropic. The stochastic collision rules in I-DSMC are modified to...

Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach

We developed a self-consistent three-dimensional reference interaction site model integral equation theory with the molecular hypernetted chain closure ~SC-3D-RISM/HNC! for studying thermochemistry of solvation of ionic solutes in a polar molecular solvent. It is free from the inconsistency in the positions of the ion–solvent site distribution peaks, peculiar to the conventional RISM/HNC approa...

Analytical energy gradient for reference interaction site model self - consistent field

Self-consistent quantum kinetic theory of diatomic molecule formation.

A quantum kinetic theory of molecule formation is presented which includes three-body recombination and radiative association for a thermodynamically closed system which may or may not exchange energy with its surrounding at a constant temperature. The theory uses a Sturmian representation of a two-body continuum to achieve a steady-state solution of a governing master equation which is self-co...