A critical evaluation of perturbation theories by Monte Carlo simulation of the first four perturbation terms in a Helmholtz energy expansion for the Lennard-Jones fluid

T Van Westen, J Gross - The Journal of chemical physics, 2017 - pubs.aip.org
The Helmholtz energy of a fluid interacting by a Lennard-Jones pair potential is expanded in
a perturbation series. Both the methods of Barker-Henderson (BH) and of Weeks-Chandler …

Thermodynamic properties of short-range attractive Yukawa fluid: Simulation and theory

P Orea, C Tapia-Medina, D Pini… - The Journal of chemical …, 2010 - pubs.aip.org
Coexistence properties of the hard-core attractive Yukawa potential with inverse-range
parameter κ= 9⁠, 10, 12, and 15 are calculated by applying canonical Monte Carlo …

A possible way to explicitly account for different molecular geometries with an equation of state

JT Lopes, LFM Franco - Journal of molecular liquids, 2021 - Elsevier
Different molecular geometries are determinant to condensed phases structures, and to the
thermodynamic behavior. To take into consideration the nonsphericity in the development of …

Hypotheses in phase transition theories:“What is 'liquid'?”

JF Maguire, LV Woodcock - Journal of Molecular Liquids, 2023 - Elsevier
Theories predicting thermodynamic properties that describe liquid phase transitions and
critical phenomena have resulted in the award of three Nobel prizes in physics:(i)“Continuity …

Structure and thermodynamics of a short-range Lennard-Jones fluid reference

V Hordiichuk, J Škvára, A Trokhymchuk… - Journal of Molecular …, 2023 - Elsevier
As an attempt to develop a 'realistic', and yet theoretically tractable reference fluid for the
development of a perturbed molecular-base equation of state for non-associating fluids, a …

Perturbation theory of liquids for short-ranged hard-core potentials: Structure and thermodynamics of short-ranged square-well fluids

M Khanpour - Physical Review E—Statistical, Nonlinear, and Soft …, 2011 - APS
A new method is devised to derive a thermodynamic perturbation theory that is suitable for
short-ranged potentials. We have calculated structure and thermodynamic of short-ranged …

Estimation of the electric field strength required for breaking the water-in-oil emulsion: A thermodynamic approach considering droplets deformation and the effect of …

K Rayat, F Feyzi - Fluid phase equilibria, 2012 - Elsevier
The deformability of droplets in an emulsion, when they approach each other, may affect the
stability of emulsion and its phase behavior. In this study we have modified the repulsion …

Liquid/vapor coexistence and surface tension of the Sutherland fluid with a variable range of interaction: Computer simulation and perturbation theory studies

R Melnyk, P Orea, I Nezbeda… - The Journal of chemical …, 2010 - pubs.aip.org
The liquid-vapor phase diagram and surface tension for the Sutherland fluids with a variable
range of interaction have been determined by canonical Monte Carlo simulations and …

Equation of state of a long-range triangular-well fluid

M Koyuncu - Molecular Physics, 2011 - Taylor & Francis
We have devoloped a completely analytical equation of state for the long-range triangular-
well (LR-TW) fluid of variable well width () as a function of temperature and density based on …

A new concept for augmented van der Waals equations of state

I Nezbeda, R Melnyk, A Trokhymchuk - The Journal of Supercritical Fluids, 2010 - Elsevier
A novel approach to perturbed equations of state for simple fluids is presented and its
advantages over the traditional perturbed hard sphere equations are demonstrated by its …