2008/02/08 by Anders Eriksson, Martin Nilsson Jacobi, Johan Nyström +1
Materials Science · Physics and Astronomy · #Block Copolymer Self-Assembly #Material Dynamics and Properties #Theoretical and Computational Physics #physics.chem-ph
paper · pdf · doi:10.1063/1.2953320
published as A. Eriksson, M. N. Jacobi, J. Nystrom, and K. Tunstrom, J. Chem. Phys. 129, 024106 (2008) · 8 pages
arxiv created 2008/02/08 · openalex publication_date 2008/07/10 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
We investigate how the transport properties of a united atom fluid with a dissipative particle dynamics thermostat depend on the functional form and magnitude of both the conservative and the stochastic interactions. We demonstrate how the thermostat strongly affects the hydrodynamics, especially diffusion, viscosity, and local escape times. As model system we use simple point charge (SPC) water, from which projected trajectories are used to determine the effective interactions in the united atom model. The simulation results support our argument that the thermostat should be viewed as an integral part of the coarse-grained dynamics rather than a tool for approaching thermal equilibrium. As our main result we show that the united atom model with the adjusted effective interactions approximately reproduces the diffusion constant and the viscosity of the underlying detailed SPC water model.