Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8
The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]− complexes. The initial parameters and their upper/lower bounds are obtained from the...
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| Format: | Article |
| Language: | English |
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Wiley
2016-01-01
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| Series: | Journal of Nanotechnology |
| Online Access: | http://dx.doi.org/10.1155/2016/3926089 |
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| author | Phannika Kanthima Pikul Puphasuk Tawun Remsungnen |
| author_facet | Phannika Kanthima Pikul Puphasuk Tawun Remsungnen |
| author_sort | Phannika Kanthima |
| collection | DOAJ |
| description | The differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]− complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences. |
| format | Article |
| id | doaj-art-ea998e9d30984acb84700a9d9752e8cc |
| institution | OA Journals |
| issn | 1687-9503 1687-9511 |
| language | English |
| publishDate | 2016-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | Journal of Nanotechnology |
| spelling | doaj-art-ea998e9d30984acb84700a9d9752e8cc2025-08-20T02:22:02ZengWileyJournal of Nanotechnology1687-95031687-95112016-01-01201610.1155/2016/39260893926089Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8Phannika Kanthima0Pikul Puphasuk1Tawun Remsungnen2Department of Mathematics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, ThailandDepartment of Mathematics, Faculty of Science, Khon Kaen University, Khon Kaen 40002, ThailandFaculty of Applied Science and Engineering, Khon Kaen University, Nong Khai Campus, Nong Khai 43000, ThailandThe differential evolution (DE) algorithm is applied for obtaining the optimized intermolecular interaction parameters between CH4 and 2-methylimidazolate ([C4N2H5]−) using quantum binding energies of CH4-[C4N2H5]− complexes. The initial parameters and their upper/lower bounds are obtained from the general AMBER force field. The DE optimized and the AMBER parameters are then used in the molecular dynamics (MD) simulations of CH4 molecules in the frameworks of ZIF-8. The results show that the DE parameters are better for representing the quantum interaction energies than the AMBER parameters. The dynamical and structural behaviors obtained from MD simulations with both sets of parameters are also of notable differences.http://dx.doi.org/10.1155/2016/3926089 |
| spellingShingle | Phannika Kanthima Pikul Puphasuk Tawun Remsungnen Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8 Journal of Nanotechnology |
| title | Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8 |
| title_full | Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8 |
| title_fullStr | Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8 |
| title_full_unstemmed | Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8 |
| title_short | Intermolecular Force Field Parameters Optimization for Computer Simulations of CH4 in ZIF-8 |
| title_sort | intermolecular force field parameters optimization for computer simulations of ch4 in zif 8 |
| url | http://dx.doi.org/10.1155/2016/3926089 |
| work_keys_str_mv | AT phannikakanthima intermolecularforcefieldparametersoptimizationforcomputersimulationsofch4inzif8 AT pikulpuphasuk intermolecularforcefieldparametersoptimizationforcomputersimulationsofch4inzif8 AT tawunremsungnen intermolecularforcefieldparametersoptimizationforcomputersimulationsofch4inzif8 |