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

MJ Tillotson and NI Diamantonis and C Buda and LW Bolton and EA Müller, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 25, 12607-12628 (2023).

DOI: 10.1039/d2cp05423j

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.

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