Submission Title

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

Subject Area

Physics/Applied Physics

Description

Understanding how individual water molecules behave and interact in isolation is vital to many areas of science. Until the advent of recent advances in nanotechnology, the only systems available to researchers in which isolated water molecules could be studied were biological systems, where the complexity of the system obfuscated interpretation of results. Recently, systems of crystals have been found that isolate single water molecules such that the water molecules can interact only via dipole-dipole interactions. Computational models are needed for proof-of-principle applications as well as testing the validity of our deduced understandings of these systems. To that end, three different computational algorithms—the Euler Method, the Euler-Aspel Method and the Beeman Method—are tested for their efficacy in modeling dipoles with only a rotational degree of freedom. It is found, for the range of electric fields studied, that the Euler-Aspel Method is the most efficient of the three. Additionally, a metric, called the predictive stability coefficient, is introduced so that these models can be compared with more sophisticated models in the future.

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May 5th, 12:00 AM May 5th, 12:00 AM

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

Understanding how individual water molecules behave and interact in isolation is vital to many areas of science. Until the advent of recent advances in nanotechnology, the only systems available to researchers in which isolated water molecules could be studied were biological systems, where the complexity of the system obfuscated interpretation of results. Recently, systems of crystals have been found that isolate single water molecules such that the water molecules can interact only via dipole-dipole interactions. Computational models are needed for proof-of-principle applications as well as testing the validity of our deduced understandings of these systems. To that end, three different computational algorithms—the Euler Method, the Euler-Aspel Method and the Beeman Method—are tested for their efficacy in modeling dipoles with only a rotational degree of freedom. It is found, for the range of electric fields studied, that the Euler-Aspel Method is the most efficient of the three. Additionally, a metric, called the predictive stability coefficient, is introduced so that these models can be compared with more sophisticated models in the future.