Improving Simulations of Aqueous Systems through Experimental Bias
In order to enhance the ab initio molecular dynamics treatment of aqueous systems, the Boltzmann inversion directed simulation method was developed that derives a corrective bias to the system pairwise potential using experimental data. The bias acts as an empirical correction that enables routine-l...
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| Format: | Thesis |
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Curtin University
2020
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| Online Access: | http://hdl.handle.net/20.500.11937/81286 |
| Summary: | In order to enhance the ab initio molecular dynamics treatment of aqueous systems, the Boltzmann inversion directed simulation method was developed that derives a corrective bias to the system pairwise potential using experimental data. The bias acts as an empirical correction that enables routine-level simulation of density functional theory water to achieve comparable liquid structure to experiment at ambient temperature without significantly increasing computational cost. |
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