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 …

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 …

Symmetries and criticality of generalised van der Waals models

F Giglio, G Landolfi, L Martina… - Journal of Physics A …, 2021 - iopscience.iop.org
We consider a family of thermodynamic models such that the energy density can be
expressed as an asymptotic expansion in the scale formal parameter and whose terms are …

Network Forming Fluids: Yukawa Square-Well m-Point Model

YV Kalyuzhnyi, CR Iacovella, H Docherty… - Journal of Statistical …, 2011 - Springer
Thermal and connectivity properties of the Yukawa square-well m-point (YSWmP) model of
the network forming fluid are studied using solution of the multidensity Ornstein-Zernike and …

First-order mean spherical approximation (FMSA) for the Buckingham Exp (αE, m) potential

H Guérin - Journal of Molecular Liquids, 2020 - Elsevier
The first-order mean spherical approximation (FMSA) is applied to the Buckingham Exp (α E,
m) fluids by using a simple mapping between the Buckingham and two-Yukawa potentials …

Improved first order mean spherical approximation for simple fluids

S Hlushak, A Trokhymchuk, I Nezbeda - arXiv preprint arXiv:1202.4260, 2012 - arxiv.org
A perturbation approach based on the first-order mean spherical approximation (FMSA) is
proposed. It consists in adopting a hard-sphere plus short-range attractive Yukawa fluid as …

Augmented van der Waals equations of state: SAFT-VR versus Yukawa based van der Waals equation

I Nezbeda, R Melnyk, A Trokhymchuk - Fluid phase equilibria, 2011 - Elsevier
Performance of the SAFT-VR equation of state developed for the hard sphere based simple
fluids, namely the square-well, Sutherland and Yukawa fluids, is examined by comparing its …

Phase behaviour and criticality in primitive models of ionic fluids

O Patsahan, I Mryglod - … of Phase Transition Theory Volume 3, 2013 - World Scientific
For the last two decades, both phase diagrams and the critical behaviour of ionic fluids with
dominant Coulomb interactions have been intensively studied using experimental and …

Virial expansions and augmented van der Waals approach: Application to Lennard-Jones-like Yukawa fluid

A Trokhymchuk, R Melnyk, I Nezbeda - arXiv preprint arXiv:1504.00812, 2015 - arxiv.org
We argue that recently proposed [Melnyk et al., Fluid Phase Equilibr., 2009, Vol. 279, 1] a
criterion to split the pair interaction energy into two parts, one of which is forced to be …