Molecular Dynamics Simulations of CO2 Molecules in ZIF-11 Using Refined AMBER Force Field
Nonbonding parameters of AMBER force field have been refined based on ab initio binding energies of CO2–[C7H5N2]− complexes. The energy and geometry scaling factors are obtained to be 1.2 and 0.9 for ε and σ parameters, respectively. Molecular dynamics simulations of CO2 molecules in rigid framework...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
Wiley
2013-01-01
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| Series: | Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2013/415027 |
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