Molecular dynamics implementation of BN2D or `Mercedes Benz’ water model. Two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model [A. B. Naim, “Statistical mechanics of ‘waterlike’ particles in two dimensions. I: Physical model and application of the Percus-Yevick equation”, J. Chem. Phys. 54, No. 9, 3682–3695 (1971; doi:10.1063/1.1675414)] is implemented in Molecular Dynamics. It is known that the MB model can capture abnormal properties of real water (high heat capacity, minima of pressure and isothermal compressibility, negative thermal expansion coefficient) [K. A. T. Silverstein et al., “A simple model of water and the hydrophobic effect”, J. Am. Chem. Soc. 120, No. 13, 3166–3175 (1998; doi:10.1021/ja973029k)]. In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal-isobaric (NPT) ensembles for the model from Molecular Dynamics simulation are derived and verified against known Monte Carlo results. The convergence of the thermodynamic properties and the system’s numerical stability are investigated. The results qualitatively reproduce the peculiarities of real water making the model a visually convenient tool that also requires less computational resources, thus allowing simulations of large (hydrodynamic scale) molecular systems. We provide the open source code written in C/C++ for the BN2D water model implementation using Molecular Dynamics.

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  1. Scukins, Arturs; Bardik, Vitaliy; Pavlov, Evgen; Nerukh, Dmitry: Molecular dynamics implementation of BN2D or `Mercedes Benz’ water model (2015)