Molecular modelling of the thermophysical properties of fluids: expectations, limitations, gaps and opportunities
File(s)
Published version
Author(s)
Muller, Erich
Tilloston, Marcus
Diamantonis, Nikolaos I
Buda, Corneliu
Bolton, Leslie W
Type
Journal Article
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.
Date Issued
2023-05-14
Date Acceptance
2023-04-08
Citation
Physical Chemistry Chemical Physics, 2023, 25 (18), pp.12607-12628
ISSN
1463-9076
Publisher
Royal Society of Chemistry
Start Page
12607
End Page
12628
Journal / Book Title
Physical Chemistry Chemical Physics
Volume
25
Issue
18
Copyright Statement
This journal is © the Owner Societies 2023. This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.
License URL
Identifier
https://pubs.rsc.org/en/content/articlelanding/2023/cp/d2cp05423j
Publication Status
Published
Date Publish Online
2023-04-28