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Computational Insights into the Esterification of Palmitic Acid with Methanol in Water
Journal of Oleo Science
This work provides quantified explanations for the thermodynamic and kinetic characteristics of esterification in aqueous phase, and how phase transfer catalysts improve water phase esterification of fatty acids in a computational-experimental way. Self-catalyzed reaction mode with or without solvation effects, water participated reaction mode, and catalytic reaction mode (catalyzed by p-dodecyl benzene sulfonic acid, DBSA) are discussed. Our results show that the initial self-catalyticdoi:10.5650/jos.ess22174 pmid:36198584 fatcat:hss55nujgbgihbn2karqcx4q2u