Molecular Simulations of Fatty-Acid Methyl Esters and Representative Biodiesel Mixtures

作者：Bharadwaj Vivek S; Eagan Nathaniel M; Wang Nicholas M; Liberatore Matthew W; Maupin C Mark

来源：ChemPhysChem, 2015, 16(13): 2810-2817.

DOI：10.1002/cphc.201500453

• biodiesel
• fatty-acid methyl esters
• generalized amber force field
• molecular dynamics
• molecular interactions

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.

• 出版日期2015-9-14