Building and Validating a Model for Investigating the Dynamics of Isolated Water Molecules

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Cates, Grant
water molecules; isolation; crystals; Euler Method; Euler-Aspel Method; Beeman Method; Atomic, Molecular and Optical Physics; Biological and Chemical Physics; Numerical Analysis and Computation; Physics
thesis / dissertation description
Understanding how water molecules behave in isolation is vital to understand many fundamental processes in nature. To that end, scientists have begun studying crystals in which single water molecules become trapped in regularly occurring cavities in the crystal structure. As part of that investigation, numerical models used to investigate the dynamics of isolated water molecules are sought to help bolster our fundamental understanding of how these systems behave. To that end, the efficacy of three computational methods—the Euler Method, the Euler-Aspel Method and the Beeman Method—is compared using a newly defined parameter, called the predictive stability coefficient ρ. This new parameter quantifies each algorithm's stability such that the Euler-Aspel Method is determined to be relatively the most stable. Finally, preliminary results from investigating interactions between two dipole neighbors show that the computational tools that will be used for future investigations have been programmed correctly.