Issue 18, 2023

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

Abstract

This manuscript provides an overview of the current state of the art in terms of the molecular modelling of the thermophysical properties of fluids. It is intended to manage the expectations and serve as guidance to practising physical chemists, chemical physicists and engineers in terms of the scope and accuracy of the more commonly available intermolecular potentials along with the peculiarities of the software and methods employed in molecular simulations while providing insights on the gaps and opportunities available in this field. The discussion is focused around case studies which showcase both the precision and the limitations of frequently used workflows.

Graphical abstract: Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

Supplementary files

Article information

Article type
Perspective
Submitted
20 Nov 2022
Accepted
08 Apr 2023
First published
28 Apr 2023
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2023,25, 12607-12628

Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities

M. J. Tillotson, N. I. Diamantonis, C. Buda, L. W. Bolton and E. A. Müller, Phys. Chem. Chem. Phys., 2023, 25, 12607 DOI: 10.1039/D2CP05423J

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