Universitas Indonesia Conferences, 1st International Conference on Advance Pharmacy and Pharmaceutical Sciences

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Optimization of Molecular Dynamics Simulation of Palmitic acid in Deep Eutectic Solvent mixture consisting of Betaine, Glycerol, and Propyleneglycol
Michael Prajanto

Last modified: 2016-11-02


Despite the contributions the palm oil industry towards the economy, the palm oil extraction process is also known to deliver negative impacts on the enviroment. A large attention has been drawn onto ionic liquids and deep eutectic solvents (DES) to replace the steam destilation method, one that requires a large amount of energy and causing much of the desired tocopherol content vaporize together with the free fatty acids, so that a betaine-polyol based NADES (Natural Deep Eutectic Solvents) utilization as an alternative method to extract palmitic acid, needs to be developed. This molecular dynamics (MD) simulation, conducted using AMBER software, is aimed to be a pre- and complementary study to a in vitro experiment. The experiment is conducted in various concentration ratios of betaine monohydrate with glycerol and propyleneglycol as hydrogen bond donor (HBD) on experimental temperatures of 313 K or 323 K, with or without palmitic acid. The total energy data is chosen as the primary parameter of their solvation performance. Other parameters are density, radial distribution function (RDF), and hydrogen bond analysis. After the simulations, it is concluded that the Betaine monohydrate-glycerol NADES posesses an overall better solvation performance than its propyleneglycol counterpart. The HBD concentration used is also directly proportional towards total energy value, so that the betaine-glycerol NADES mixture at 1:8 concentration ratio holds the best results in this experiment.