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Researchers at Thailand's National Nanotechnology Center (NANOTEC), Nanoscale Simulation Laboratory are investigating the thermodynamic and kinetic aspects of the methanolysis and hydrolysis reactions of glycerol triacetate or triacetin, using Density Functional Theory
In a recent study, which was published in May 2010 by Journal of Molecular Structure: THEOCHEM, the authors demonstrated that twelve elementary steps of triacetin methanolysis were studied under acid-catalyzed and base-catalyzed conditions. The mechanism of acid-catalyzed methanolysis reaction which has not been reported yet for any esters was proposed. The effects of substitution, methanolysis/hydrolysis position, solvent and face of nucleophilic attack on the free energy of reaction and activation energy were examined.
Dr Yuthana Tantirungrotechai, Head of NANOTEC Nanoscale Simulation Lab, said, "The study confirmed the facile position at the middle position of glycerol observed by NMR techniques. The calculated activation energy and the trends of those factors agree with existing experimental observations in biodiesel production."
"We believe the basic understanding on the methanolysis and its competing hydrolysis reaction of triacylglycerol compounds at the molecular level is essential for the development of biodiesel production" said Dr Yuthana.
Collaborators on this investigation included Mahidol University and Naresuan University.
Dr Yuthana is currently exploring the development of quantum chemical methodology for nanoscale modeling.
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