Predicting NRTL binary interaction parameters from molecular simulations

Ashwin Ravichandran, Rajesh Khare, Chau Chyun Chen

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


A predictive approach for calculating the binary interaction parameters (τij) of the nonrandom two liquid (NRTL) local composition model is developed, combining molecular simulations with the two-fluid theory. The binary interaction parameters are determined for the following three sets of model binary mixtures: water + methanol, methanol + methyl acrylate, and water + methyl acrylate. For each binary mixture, the interaction parameters are expressed in terms of molecular size and strength of interactions, which are in turn, calculated from molecular simulations. We show that the binary interaction parameters determined from simulations are in qualitative agreement with those estimated from regressing experimental data. The major factors that determine the binary interaction parameters are outlined based on simple thermodynamic arguments for each mixture.

Original languageEnglish
Pages (from-to)2758-2769
Number of pages12
JournalAIChE Journal
Issue number7
StatePublished - Jul 2018


  • molecular
  • multiscale modeling
  • phase equilibrium
  • simulation
  • thermodynamics/classical


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