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Model Development And Application Of Molecular Simulations For The Study Of Proton Transport In Bulk Water And For The Prediction Of Dipole Moments Of Organic Compounds, Abhishek Asthana

Theses and Dissertations

The present work demonstrates the application of molecular simulations (MD) in two different areas: proton transport in bulk water and estimation of the dipole moment of polar organic compounds. In both areas, relatively few successful and robust methodologies exist. In the first part, a new polarizable water model is developed for MD simulations of the proton transport process. The model was parametrized from a combination of quantum chemical calculations and experimental water properties. The model was implemented in MD simulation studies of liquid water at room temperature, as well as with excess protons. For pure water the model gave good …