Coarse Graining of Nonbonded Degrees of Freedom

H. Bock, K. E. Gubbins, and S. H. L. Klapp
Phys. Rev. Lett. 98, 267801 – Published 26 June 2007

Abstract

We investigate the physical meaning of coarse-grained beads generated by coarse graining of nonbonded particles such as solvent molecules in a solution. Starting from the partition function, we analytically coarse grain an N-particle fluid to a system containing N2 of the original particles plus a bead representing the two remaining particles. As a direct consequence of the lack of bonding interactions, the resulting effective potential becomes independent of the bead coordinates, i.e., ideal-gas-like, in the thermodynamic limit. Thus, there are no conservative forces between coarse-grained beads representing assemblies of nonbonded molecules nor between these beads and any other species in the system.

  • Received 21 August 2006

DOI:https://doi.org/10.1103/PhysRevLett.98.267801

©2007 American Physical Society

Authors & Affiliations

H. Bock*

  • Department of Chemical Engineering, Heriot-Watt University, Edinburgh, EH14 4AS, United Kingdom
  • Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905, USA

K. E. Gubbins

  • Center for High Performance Simulation and Department of Chemical and Biomolecular Engineering, North Carolina State University, Raleigh, North Carolina 27695-7905, USA

S. H. L. Klapp

  • Institut für Theoretische Physik, Sekretariat PN 7–1, Technische Universität Berlin, Hardenbergstrasse 36, D-10623 Berlin, Germany

  • *H.Bock@hw.ac.uk
  • keg@ncsu.edu
  • sabine.klapp@fluids.tu-berlin.de

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Vol. 98, Iss. 26 — 29 June 2007

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