Learning Coarse-Grained Potentials for Binary Fluids

Peiyuan Gao, Xiu Yang, Alexandre M. Tartakovsky

Research output: Contribution to journalArticlepeer-review


For a multiple-fluid system, CG models capable of accurately predicting the interfacial properties as a function of curvature are still lacking. In this work, we propose a new probabilistic machine learning (ML) model for learning CG potentials for binary fluids. The water-hexane mixture is selected as a typical immiscible binary liquid-liquid system. We develop a new CG force field (FF) using the Shinoda-DeVane-Klein (SDK) FF framework and compute parameters in this CG FF using the proposed probabilistic ML method. It is shown that a standard response-surface approach does not provide a unique set of parameters, as it results in a loss function with multiple shallow minima. To address this challenge, we develop a probabilistic ML approach where we compute the probability density function (PDF) of parameters that minimize the loss function. The PDF has a well-defined peak corresponding to a unique set of parameters in the CG FF that reproduces the desired properties of a liquid-liquid interface. We compare the performance of the new CG FF with several existing FFs for the water-hexane mixture, including two atomistic and three CG FFs with respect to modeling the interface structure and thermodynamic properties. It is demonstrated that the new FF significantly improves the CG model prediction of both the interfacial tension and structure for the water-hexane mixture.

Original languageEnglish (US)
Pages (from-to)3731-3745
Number of pages15
JournalJournal of Chemical Information and Modeling
Issue number8
StatePublished - Aug 24 2020
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Computer Science Applications
  • Library and Information Sciences


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