Improving Simulations of Aqueous Systems through Experimental Bias
dc.contributor.author | Ling, Tiong Tze | |
dc.contributor.supervisor | Andrew Rohl | en_US |
dc.contributor.supervisor | Julian Gale | en_US |
dc.date.accessioned | 2020-09-30T04:59:59Z | |
dc.date.available | 2020-09-30T04:59:59Z | |
dc.date.issued | 2020 | en_US |
dc.identifier.uri | http://hdl.handle.net/20.500.11937/81286 | |
dc.description.abstract |
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. | en_US |
dc.publisher | Curtin University | en_US |
dc.title | Improving Simulations of Aqueous Systems through Experimental Bias | en_US |
dc.type | Thesis | en_US |
dcterms.educationLevel | PhD | en_US |
curtin.department | School of Molecular and Life Sciences | en_US |
curtin.accessStatus | Open access | en_US |
curtin.faculty | Science and Engineering | en_US |