QUANTUM CHEMICAL STUDY OF THE PROCESS OF CLEANING BIOFUEL FROM FREE FATTY ACIDS USING IONIC LIQUIDS AT THE MOLECULAR LEVEL

Abstract

Among alternative sources of energy, such as solar, wind, and hydrogen energy, biofuel occupies a special place because it has a few useful properties. Compared to the current price of gasoline,the price of biofuel is very low. During its use, biofuel releases less greenhouse gases into the environment and is less flammable. However, in order to support biofuel, it is necessary to purify its composition from unnecessary glycerol, methanol, and free fatty acids. Free fatty acids in biofuel are flammable and pollute car engines. Various ionic liquids have been developed for the purification of biofuel. One of them is 1-butyl-3-methylimidazolium dicyanamide. The purpose of this work is to study the state of purification of free fatty acids in biofuel by 1-butyl-3-methylimidazolium dicyanamide at the molecular level using chemical quantum calculations. Methodology. HyperChem PM3 method was used for quantum chemical calculations of chemical structures, molecular electrostatic potentials, molecular orbitals, bond distances, and energies. Results. During the study of bond energy, bond length, and structure of free fatty acids in biofuel using 1-butyl-3-methylimidazolium dicyanamide, it wasfound that there is a strong chemical bond between ionic liquid and free fatty acid. It is known that free fatty acids in biofuels chemically bond with hydrogen atoms close to nitrogen in ionic liquids. Conclusion. This research will contribute to the rational design of ionic liquids and will help advance research related to the purification of biofuels from free fatty acids.