2007/04/30 by C. Pastorino, T. Kreer, M. Mueller +3 · 3 citations
Engineering · Materials Science · Physics and Astronomy · #Block Copolymer Self-Assembly #Dissipative particle dynamics #Dissipative system #Langevin dynamics #Langevin equation #Material Dynamics and Properties #Materials science #Mechanics #Nanopore and Nanochannel Transport Studies #Non-equilibrium thermodynamics #Physics #Polymer #Statistical physics #Thermodynamics #Thermostat #cond-mat.soft #cond-mat.stat-mech
paper · pdf · doi:10.1103/physreve.76.026706
published as Phys. Rev. E 76, 026706 (2007) · 12 pages, introduction improved, references added, to appear in Phys. Rev. E
arxiv created 2007/07/31 · openalex publication_date 2007/08/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
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.