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 …

[HTML][HTML] Accurate first-order perturbation theory for fluids: uf-theory

T van Westen, J Gross - The Journal of Chemical Physics, 2021 - pubs.aip.org
We propose a new first-order perturbation theory that provides a near-quantitative
description of the thermodynamics of simple fluids. The theory is based on the ansatz that …

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 …

Predicting phase coexistence and adsorption isotherms of classical and quantum fluids using the microcanonical-ensemble perturbation theory (MEPT)

VM Trejos, A Martínez-Borquez… - Journal of Molecular …, 2024 - Elsevier
Abstract The Microcanonical-Ensemble Perturbation Theory (MEPT) of Sastre et al.(2018)[7]
has been extended to study the vapor-liquid phase coexistence of binary and ternary …

Helmholtz free-energy high-temperature perturbation expansion for square-well and square-shoulder potentials

F Sastre, MG Sotelo-Serna, E Moreno-Hilario… - Molecular …, 2021 - Taylor & Francis
The Helmholtz free-energy high-temperature perturbation terms of the square-shoulder and
the square-well potentials of variable range were calculated using the Microcanonical …

Square-well mixtures revisited: computer simulation, mixing rules and one-fluid theory

BP Akhouri, JR Solana - Molecular Simulation, 2020 - Taylor & Francis
ABSTRACT Extensive Monte Carlo simulations have been performed to obtain the
thermodynamic properties of binary square-well mixtures for different compositions, well …

Microcanonical-ensemble perturbation theory for thermodynamic and diffusion properties of square-well fluids

A Martínez-Borquez, VM Trejos… - Journal of Molecular …, 2022 - Elsevier
We present results for thermodynamic and diffusion properties of a square-well fluid (SW)
using the Microcanonical-Ensemble perturbation theory (MEPT)[Mol. Phys. 116, 351 (2018)] …

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 …