Molecular Dynamics implementation of BN2D or 'Mercedes Benz' water model

Arturs Scukins*, Vitaliy Bardik, Evgen Pavlov, Dmitry Nerukh

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

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 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.

Original languageEnglish
Pages (from-to)129-138
Number of pages10
JournalComputer Physics Communications
Volume190
Early online date23 Jan 2015
DOIs
Publication statusPublished - May 2015

Bibliographical note

© 2015 The Authors. Published by Elsevier B.V. This is an open access article under the CC BY license (http://creativecommons.org/licenses/by/4.0/).

Funding: RCUK

Keywords

  • 2D 'Mercedes Benz' model
  • autocorrelation functions
  • BN2D
  • molecular dynamics
  • NPT
  • NVE
  • radial distribution function
  • thermodynamic properties

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