Generating a machine-learned equation of state for fluid properties
File(s)jpc.pdf (2.41 MB)
Accepted version
Author(s)
Zhu, Kezheng
Muller, Erich
Type
Journal Article
Abstract
Equations of state (EoS) for fluids have been a staple of engineering design and practice for over a century. Available EoS are based on the fitting of a closed-form analytical expression to suitable experimental data. The mathematical structure and the underlying physical model significantly restrain the applicability and accuracy of the resulting EoS. This contribution explores the issues surrounding the substitution of machine-learned models for analytical EoS. In particular, we describe, as a proof of concept, the effectiveness of a machine-learned model to replicate the statistical associating fluid theory (SAFT-VR Mie) EoS for pure fluids. To quantify the effectiveness of machine-learning techniques, a large set of pseudodata is obtained from the EoS and used to train the machine-learning models. We employ artificial neural networks and Gaussian process regression to correlate and predict thermodynamic properties such as critical pressure and temperature, vapor pressures, and densities of pure model fluids; these are performed on the basis of molecular descriptors. The comparisons between the machine-learned EoS and the surrogate data set suggest that the proposed approach shows promise as a viable technique for the correlation and prediction of thermophysical properties of fluids.
Date Issued
2020-10-01
Date Acceptance
2020-09-01
Citation
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter, 2020, 124 (39), pp.8628-8639
ISSN
1520-5207
Publisher
American Chemical Society
Start Page
8628
End Page
8639
Journal / Book Title
The Journal of Physical Chemistry B: Biophysical Chemistry, Biomaterials, Liquids, and Soft Matter
Volume
124
Issue
39
Copyright Statement
© 2020 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry B, after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcb.0c05806
Sponsor
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Engineering & Physical Science Research Council (EPSRC)
Grant Number
EP/E016340/1
EP/J014958/1
EP/R013152/1
Subjects
physics.comp-ph
physics.comp-ph
cond-mat.stat-mech
02 Physical Sciences
03 Chemical Sciences
09 Engineering
Publication Status
Published
Date Publish Online
2020-09-01