Discrete potential fluids in the supercritical region

IM Zerón, J Torres-Arenas, EN de Jesús… - Journal of Molecular …, 2019 - Elsevier
Supercritical fluids are an interesting area of research because their use in industrial
processes has environmental benefits. Since their processes are low energy consumption …

Continuous version of a square-well potential of variable range and its application in molecular dynamics simulations

IM Zerón, C Vega, AL Benavides - Molecular Physics, 2018 - Taylor & Francis
In this work, we present a simple mathematical expression for a continuous version of the
square-well (SW) discontinuous potential of variable range (). This expression can be useful …

Molecular Dynamics simulations and discrete perturbation theory for systems interacting via the parabolic-well pair potential

AJ Ríos-Roldán, JA Moreno-Razo… - Journal of Molecular …, 2024 - Elsevier
In this work, we performed Molecular Dynamics (MD) simulations to investigate the
thermodynamic properties, including vapor pressures, critical points, pressure, excess …

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 …

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)] …

Thermodynamic properties of fluids with Mie nm potentials and application to tune effective Mie potentials for simple real fluids

BP Akhouri, R Perween, JR Solana - Molecular Simulation, 2024 - Taylor & Francis
Monte Carlo computer simulations have been performed to obtain the equation of state and
internal energy of fluids with Mie n− m potentials, with m= 6 and n= 9, 12 and 15, for different …

Analytical equations of state for triangle-well and triangle-shoulder potentials

AL Benavides, LA Cervantes… - Journal of Molecular …, 2018 - Elsevier
In this work we apply the Discrete Perturbation Theory (Benavides and Gil-Villegas, 1999) to
obtain an equation of state for the cases of attractive and repulsive triangle potentials of …

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 …

First-order mean spherical approximation (FMSA) for Mie (α, β) fluids

H Guérin - Journal of Molecular Liquids, 2018 - Elsevier
A simple mapping between the two-Yukawa (TY) and Mie (α, β) potentials parameters is
obtained, which allows to extend the first-order mean spherical approximation (FMSA) to the …

Surface tension for pure fluids by molecular thermodynamic model and PHTC equation of state

F Akbari, MM Alavianmehr - Physics and Chemistry of Liquids, 2020 - Taylor & Francis
In this study, the modified square well model is combined with perturbed-hard-trimer-chain
(PHTC) EOS to correlate the surface tension of normal alkanes and refrigerant fluids. The …