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Molecular Simulations of Fatty‐Acid Methyl Esters and Representative Biodiesel Mixtures
Author(s) -
Bharadwaj Vivek S.,
Eagan Nathaniel M.,
Wang Nicholas M.,
Liberatore Matthew W.,
Maupin C. Mark
Publication year - 2015
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201500453
Subject(s) - degree of unsaturation , biodiesel , crystallization , molecular dynamics , fatty acid , chemistry , plasticizer , molecular model , fatty acid methyl ester , force field (fiction) , materials science , chemical physics , thermodynamics , organic chemistry , computational chemistry , physics , catalysis , quantum mechanics
Despite the importance of fatty‐acid methyl esters (FAMEs) as key components of various green solvents, detergents, plasticizers, and biodiesels, our understanding of these systems at the molecular level is limited. An enhanced molecular‐level perspective of FAMEs will enable a detailed analysis of the polymorph and crystallization phenomena that adversely impact flow properties at low temperatures. Presented here, is the parameterization and validation of a charge‐modified generalized amber force field (GAFF) for eight common FAMEs and two representative biodiesel mixtures. Our simulations accurately reproduce available experimental data (e.g. densities and self‐diffusivity coefficients) and their trends, with respect to temperature and degree of unsaturation. Structural analyses from our simulations provide a more detailed picture of liquid‐phase molecular ordering in FAMEs and confirm recent experimental hypotheses. This study provides a firm foundation to initiate further studies into the mechanisms that drive crystallization phenomena at the molecular level.