Comparison of dissipative particle dynamics and Langevin thermostats for out-of-equilibrium simulations of polymeric systems

C. Pastorino, T. Kreer, M. Müller, and K. Binder
Phys. Rev. E 76, 026706 – Published 24 August 2007

Abstract

In this work we compare and characterize the behavior of Langevin and dissipative particle dynamics (DPD) thermostats in a broad range of nonequilibrium simulations of polymeric systems. Polymer brushes in relative sliding motion, polymeric liquids in Poiseuille and Couette flows, and brush-melt interfaces are used as model systems to analyze the efficiency and limitations of different Langevin and DPD thermostat implementations. Widely used coarse-grained bead-spring models under good and poor solvent conditions are employed to assess the effects of the thermostats. We considered equilibrium, transient, and steady state examples for testing the ability of the thermostats to maintain constant temperature and to reproduce the underlying physical phenomena in nonequilibrium situations. The common practice of switching off the Langevin thermostat in the flow direction is also critically revisited. The efficiency of different weight functions for the DPD thermostat is quantitatively analyzed as a function of the solvent quality and the nonequilibrium situation.

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  • Received 30 March 2007

DOI:https://doi.org/10.1103/PhysRevE.76.026706

©2007 American Physical Society

Authors & Affiliations

C. Pastorino1,2, T. Kreer3, M. Müller4, and K. Binder2

  • 1Departamento de Física, Centro Atómico Constituyentes, CNEA/CONICET, Av. Gral. Paz 1499, 1650 Provincia de Buenos Aires, Argentina
  • 2Institut für Physik WA331, Johannes Gutenberg-Universität, 55099, Mainz, Germany
  • 3Institut Charles Sadron, 6 Rue Boussingault, 67083 Strasbourg, France
  • 4Institut für Theoretische Physik, Friedrich-Hund-Platz 1, 37077 Göttingen, Germany

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Issue

Vol. 76, Iss. 2 — August 2007

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