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 …
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
It is generally not straightforward to apply molecular-thermodynamic theories to fluids with
short-ranged attractive forces between their constituent molecules (or particles). This …
short-ranged attractive forces between their constituent molecules (or particles). This …
Transport properties of the square-well fluid from molecular dynamics simulation
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 …
transport properties, of the spherical square-well (SW) fluid interacting with potential range …
Thermodynamic perturbation theory coefficients for ellipsoidal molecules
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 …
equations of state. First-and second-order perturbation theories are very common, but …
Thermodynamic perturbation theory coefficients for hard spherocylinders and cylinders
Thermodynamic perturbation theories are indispensable in the development of equations of
state based on Statistical Mechanics. Recently, a new statistical thermodynamic model has …
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 …
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 …
and solid-fluid phase coexistence diagrams (PCD). A generalization of this theory for …