Abstract
An all-atom force field for a class of the room temperature ionic liquids of the 1-alkyl-3-methylimidazolium cation family was developed. The model is based on the AMBER force field with modifications on several parameters. The refinements include three aspects. (1) The force coefficients of the bond and angle parameters were adjusted to fit the vibrational frequency data, from both experiment and ab initio calculations. (2) The parameters for two types of torsions, which are absent in the original AMBER, were obtained by fitting the torsion energy profiles depending on dihedral angles. (3) The results of the minimum interaction energies and geometries for several ion pairs, calculated from ab initio and the force field, respectively, are compared. Then, the van der Waals (VDW) diameter of a type of hydrogen atom (H5) is adjusted. To validate the force field, we performed molecular dynamics (MD) simulations for five RTILs. The predicted densities are in better agreement than those reported from other simu...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
