Improving Simulations of Aqueous Systems through Experimental Bias
Access Status
Open access
Authors
Ling, Tiong Tze
Date
2020Supervisor
Andrew Rohl
Julian Gale
Type
Thesis
Award
PhD
Metadata
Show full item recordFaculty
Science and Engineering
School
School of Molecular and Life Sciences
Collection
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.