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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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
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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