Accurate thermodynamics of simple fluids and chain fluids based on first-order perturbation theory and second virial coefficients: uv-theory

T van Westen, J Gross - The Journal of Chemical Physics, 2021 - pubs.aip.org
We develop a simplification of our recently proposed uf-theory for describing the
thermodynamics of simple fluids and fluids comprising short chain molecules. In its original …

Perturbation theories for fluids with short-ranged attractive forces: A case study of the Lennard-Jones spline fluid

T Van Westen, M Hammer, B Hafskjold… - The Journal of …, 2022 - pubs.aip.org
It is generally not straightforward to apply molecular-thermodynamic theories to fluids with
short-ranged attractive forces between their constituent molecules (or particles). This …

Transport properties of the square-well fluid from molecular dynamics simulation

IM Zerón, M Cueto-Mora, FJ Blas - Molecular Physics, 2024 - Taylor & Francis
In this work, we have calculated self-diffusion and shear viscosity, two of the most important
transport properties, of the spherical square-well (SW) fluid interacting with potential range …

Thermodynamic perturbation theory coefficients for ellipsoidal molecules

NB de Souza, JT Lopes, LFM Franco - Fluid phase equilibria, 2021 - Elsevier
Perturbation theory has been the center of the development of the new generation of
equations of state. First-and second-order perturbation theories are very common, but …

Thermodynamic perturbation theory coefficients for hard spherocylinders and cylinders

NB de Souza, JT Lopes, LFM Franco - Fluid Phase Equilibria, 2022 - Elsevier
Thermodynamic perturbation theories are indispensable in the development of equations of
state based on Statistical Mechanics. Recently, a new statistical thermodynamic model has …

On-the-Fly Second Virial Coefficients

JR Elliott - The Journal of Physical Chemistry B, 2021 - ACS Publications
A simple but approximate algorithm is described for computing second virial coefficients
based on equilibrated molecular configurations that may be generated during any Monte …

Tests of a generalized Barker-Henderson perturbation theory for the phase coexistence diagram of an anisotropic potential

B Kumari, SK Sarkar, P Bandyopadhyay - Chemical Physics, 2022 - Elsevier
Abstract The Barker-Henderson perturbation theory is used frequently to compute fluid-fluid
and solid-fluid phase coexistence diagrams (PCD). A generalization of this theory for …