Two-dimensional molecular simulations using rose potentials

Molecular simulations of two-dimensional (2D) systems can provide behavior and insight analogous to three-dimensional systems, often with reduced complexity and computational cost. We describe here 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. This rose water model is structurally similar to MB water and demonstrates the same water-like anomalous properties. 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”. This is likely due to the use of the significantly expanded acceptable hydrogen-bond length relative to the particle size parameter, resulting in more free volume for translation coupled with relatively strong hydrogen-bonds. We also show how one can extend the rose potential to generate alternate models with varying numbers of interacting arms.