ACADSTAFF UGM
| Title | : | Hybrid Forces Molecular Dynamics on the Lability, Dynamics and “Structure Breaking Effect” of Cs+ in Liquid Ammonia |
| Author | : |
Yuniawan Hidayat (1) Netty Fitria Rahmawati (2) Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (4) Prof. Dr.rer.nat. Harno Dwi Pranowo, M.Si. (5) |
| Date | : | 0 2020 |
| Keyword | : | QMCF MD,Cs+,liquid ammonia,molecular dynamics QMCF MD,Cs+,liquid ammonia,molecular dynamics |
| Abstract | : | The lability, dynamics of the first solvation shell, and structure breaking effect properties of Cs+ in liquid ammonia have been evaluated using Quantum Mechanical Charge Field Molecular Dynamics (QMCF-MD) simulation. The system was conducted in a simulation box containing 593 ammonia molecules with a density of 0.690 g/cm3. The Hartree-Fock level of theory was employed to calculate the interaction of the particles in the QM region using LANL2DZ-ECP and DZP (Dunning) basis set for ion and ligands, respectively. The two solvation regions were observed, and the non-single coordination number confirmed a labile solvation structure. The first solvation shell predominantly by [Cs(NH3)9]+and the angular distribution function (ADF) confirmed a distorted capped square antiprism geometry. The mean residence time of 1.57 ps and reverse sustainabilityof 3.1 are more dynamic than the “self-solvation” of ammonia, indicating structure breaking effect by Cs+. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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