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Göteborgs universitets publikationer

Effective thermostat induced by coarse graining of simple point charge water

Författare och institution:
Anders Eriksson (Institutionen för fysik (GU)); Martin Nilsson Jacobi (Institutionen för energi och miljö, Fysisk resursteori, Chalmers); Johan Nyström (Institutionen för energi och miljö, Fysisk resursteori, Chalmers); Kolbjörn Tunström (Institutionen för energi och miljö, Chalmers)
Publicerad i:
Journal of Chemical Physics, 129 ( 2 )
Artikel, refereegranskad vetenskaplig
Sammanfattning (abstract):
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.
Ämne (baseras på Högskoleverkets indelning av forskningsämnen):
Fysik ->
Atom- och molekylfysik och optik
dissipative particle dynamics, statistical-mechanical theory, molecular-dynamics, simulations, equilibrium, potentials, transport, temperature, ensemble, liquids
Postens nummer:
Posten skapad:
2009-08-21 13:45
Posten ändrad:
2016-06-29 11:09

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