ACADSTAFF UGM
| Title | : | Lithium (I) in Liquid Ammonia : A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Simulation Study |
| Author | : |
Dr.rer.nat. Niko Prasetyo, S.Si., M.Sc. (1) Lorenz R Canaval (2) Prof. Dr. rer. nat. Karna Wijaya, M.Eng. (3) Dr.rer.nat. Ria Armunanto, S.Si, M.Si. (4) |
| Date | : | 4 2014 |
| Keyword | : | qmcf, lithium,ammoniak,molecular dynamics simulation qmcf, lithium,ammoniak,molecular dynamics simulation |
| Abstract | : | The solvation of Li(I) in liquid ammonia has been investigated by an ab initio quantum mechanical charge-field molecular dynamics (QMCF-MD) simulation. Being the first simulation of a metal cation in liquid ammonia employing this methodology, the work yields a wide range of accurate structural and dynamical data. Li(I) is tetrahedrally coordinated by four ammonia molecules in the first solvation shell at a distance of 2.075 Å. Two ligand exchange attempts have been observed within 12 ps of simulation time. The second solvation shell shows a more labile structure with numerous successful exchanges. The results are in excellent agreement with experiments. |
| Group of Knowledge | : | Kimia |
| Original Language | : | English |
| Level | : | Internasional |
| Status | : |
Published
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| No | Title | Action |
|---|---|---|
| 1 |
1-s2_0-S0009261414010203-main.pdf
Document Type : Bukti Submitted
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