Molecular Dynamics implementation of BN2D or ‘Mercedes Benz’ water model

Published: 1 January 2015| Version 1 | DOI: 10.17632/kg8gwjgjvh.1
Arturs Scukins, Vitaliy Bardik, Evgen Pavlov, Dmitry Nerukh


Abstract Two-dimensional ‘Mercedes Benz’ (MB) or BN2D water model (Naim, 1971) 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) (Silverstein et al., 1998). In this work formulas for calculating the thermodynamic, structural and dynamic properties in microcanonical (NVE) and isothermal–isobaric (NPT) ensembles for the model from... Title of program: BN2DMD Catalogue Id: AEVJ_v1_0 Nature of problem Molecular dynamics simulation of BN2D or 'Mercedes Benz' water model. Versions of this program held in the CPC repository in Mendeley Data AEVJ_v1_0; BN2DMD; 10.1016/j.cpc.2014.12.019 AEVJ_v1_0; BN2DMD; 10.1016/j.cpc.2014.12.019 This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018)



Physical Chemistry, Molecular Physics, Computational Physics