Molecular Dynamic Studies of the Transesterification Process Using Strontium Oxide as an Effective Catalyst for Biodiesel Production
1. School of Power and Energy Engineering, Huazhong University of Science and Technology, Wuhan 430074, China
2. School of Power and Energy Engineering, Shandong University, Jinan 250061, China
| Abstract: | Biodiesel as a typical renewable energy relies on catalysts for transesterification reaction in the mass production process. Solid base catalysts are widely used for their advantages of high selectivity, no corrosion of equipment, and easy separation and recovery of reaction products. Studying the reaction scheme of solid base catalysts and understanding the reaction processes are fundamentally important for guiding the mass production of biodiesel. This work employed a molecular dynamic simulation method based on the density functional theory to systematically study the adsorption configurations of transesterification reactants including methanol, acetic acid, and ethyl formate on the surface of solid base catalyst strontium oxide. The adsorption energies of different end adsorption systems were calculated, and the sites with the lowest adsorption energies of methanol, acetic acid and ethyl formate on the surface of strontium oxide were determined. The ideal reaction temperature of transesterification reaction was investigated from the diffusion coefficient and radial distribution function. An optimized reaction temperature in the range of 300-500 K was determined that can yield the highest reaction rate between methanol and ethyl formate or acetic acid and ethyl formate. Meanwhile, an optimized reaction temperature was also determined for methanol, acetic acid and ethyl formate to adsorb on the surface of strontium oxide, which is favorable for the subsequent transesterification of methanol, acetic acid and ethyl formate on strontium oxide. |
| Keywords: | Biodiesel; Transesterification; Catalyst; Molecular Simulation |
| DOI: | 10.57237/j.jest.2023.04.003 |
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Received: 30 July 2023
Accepted: 5 September 2023
Published Online: 8 September 2023
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