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Two-dimensional molecular simulations using rose potentials

Two-dimensional molecular simulations using rose potentials

Name:
Casey Williamson

Department:
Chemistry

Abstract:
Molecular simulations of two-dimensional (2D) systems can provide behavior and insight analogous to three-dimensional systems, often with reduced complexity and computational cost. This poster describes an approach for molecular dynamics simulation of single point particles using rose potentials for orientation dependent pairwise interactions. Modifying both the shape and range of a 3-petal rose function, we construct an efficient and dynamical mimic of the 2D Mercedes Benz (MB) water model. When given a mass distribution similar to real water, we observe rose water to diffuse at a faster rate, only with longer lived “hydrogen-bonds”. We also show how one can extend the rose potential to generate alternate models with varying numbers of interacting arms.