title: A force field for molecular simulation of tetrabutylphosphonium amino acid ionic liquids.
abstract: An all-atom force field was set up for a new class of ionic liquids (ILs), tetrabutylphosphonium amino acid, on the basis of the AMBER force field with determining parameters related to the phosphorus atom and modifying several parameters. Ab initio quantum chemical calculations were employed to obtain molecular geometries, infrared frequencies, and torsion energy profiles. Atom partial charges were obtained by using the one-conformation, two-step restraint electrostatic potential approach. Molecular dynamics simulation was carried out in the isothermal-isobaric ensemble for 14 tetrabutylphosphonium amino acid ILs at two temperatures to validate the force field against the experimental densities and heat capacities at constant pressure. Computed thermodynamic properties are in good agreement with available experimental values. Moreover, radial distribution functions were investigated to depict the microscopic structures of these ILs.
authors.affiliation: State Key Laboratory of Multiphase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, China.
authors.forename: Guohui
authors.initials: G
authors.lastname: Zhou
authors.forename: Xiaomin
authors.initials: X
authors.lastname: Liu
authors.forename: Suojiang
authors.initials: S
authors.lastname: Zhang
authors.forename: Guangren
authors.initials: G
authors.lastname: Yu
authors.forename: Hongyan
authors.initials: H
authors.lastname: He
mesh_terms: D000596:Amino Acids / Q000737:chemistry*; D000838:Anions / Q000737:chemistry; D002412:Cations / Q000737:chemistry; D003198:Computer Simulation; D006358:Hot Temperature; D006860:Hydrogen Bonding; D052578:Ionic Liquids / Q000737:chemistry*; D009943:Organophosphorus Compounds / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011312:Pressure; D014783:Viscosity
chemical_list: D000596:Amino Acids; D000838:Anions; D002412:Cations; D052578:Ionic Liquids; D009943:Organophosphorus Compounds; C050172:tetrabutylphosphonium; D010100:Oxygen