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Predicting NRTL binary interaction parameters from molecular simulations
Author(s) -
Ravichandran Ashwin,
Khare Rajesh,
Chen ChauChyun
Publication year - 2018
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.16117
Subject(s) - non random two liquid model , binary number , thermodynamics , chemistry , molecular dynamics , methanol , binary system , flory–huggins solution theory , statistical physics , computational chemistry , physics , organic chemistry , activity coefficient , mathematics , aqueous solution , arithmetic , polymer
A predictive approach for calculating the binary interaction parameters ( τ i j ) 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. © 2018 American Institute of Chemical Engineers AIChE J , 64: 2758–2769, 2018