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.
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14 July 2008
Research Article|
July 10 2008
Effective thermostat induced by coarse graining of simple point charge water
Anders Eriksson;
Anders Eriksson
1Department of Physics,
University of Gothenburg
, SE-41296 Gothenburg, Sweden
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Martin Nilsson Jacobi;
Martin Nilsson Jacobi
2Complex Systems Group, Department of Energy and Environment,
Chalmers University of Technology
, SE-41296 Gothenburg, Sweden
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Johan Nyström;
2Complex Systems Group, Department of Energy and Environment,
Chalmers University of Technology
, SE-41296 Gothenburg, Sweden
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Kolbjørn Tunstrøm
Kolbjørn Tunstrøm
2Complex Systems Group, Department of Energy and Environment,
Chalmers University of Technology
, SE-41296 Gothenburg, Sweden
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a)
Electronic mail: nystjoha@chalmers.se.
J. Chem. Phys. 129, 024106 (2008)
Article history
Received:
February 08 2008
Accepted:
June 11 2008
Citation
Anders Eriksson, Martin Nilsson Jacobi, Johan Nyström, Kolbjørn Tunstrøm; Effective thermostat induced by coarse graining of simple point charge water. J. Chem. Phys. 14 July 2008; 129 (2): 024106. https://doi.org/10.1063/1.2953320
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