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Title: Characterising computational models and evaluation methods : using macroscopic quantities to gain confidence in microscopic phenomena
Author: Kirchner, Tom
Awarding Body: University of Strathclyde
Current Institution: University of Strathclyde
Date of Award: 2013
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Polarizable force fields are a new and promising way of modelling water solutions using molecular dynamic computer simulations. In this work, we discuss the general workflow of characterising new water and ion models and apply this scheme on the SW10e water model with polarizable ions. We thereby investigate several physico-chemical properties in terms of physical meaningfulness, experimental characteristics, simulation methods and performance of the polarizable model under test, namely the density, hydration enthalpy and Gibbs free energy, structural properties, residence time, the potential of mean force, surface tension and the osmotic pressure. Recently, the osmotic pressure was discovered as a new and reliable method to characterise the quality of a model for aqueous solutions. Therefore, we thoroughly investigated one computational way of calculating the osmotic pressure: the membrane method. In a novel approach, we use the polarizability of ions to adjust the model to fit to experimental values at high salt concentrations. We are able to create a consistent ion and water model reproducing bulk properties and interfacial properties at low and high salt concentrations.
Supervisor: Not available Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral