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      Equation of motion for coarse-grained simulation based on microscopic description

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      Physical Review E
      American Physical Society (APS)

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          Statistical Mechanics of Dissipative Particle Dynamics

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            Dissipative particle dynamics: A useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations

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              Is Open Access

              Dynamic Density Functional Theory of Fluids

              , (2009)
              We present a new time-dependent Density Functional approach to study the relaxational dynamics of an assembly of interacting particles subject to thermal noise. Starting from the Langevin stochastic equations of motion for the velocities of the particles we are able by means of an approximated closure to derive a self-consistent deterministic equation for the temporal evolution of the average particle density. The closure is equivalent to assuming that the equal-time two-point correlation function out of equilibrium has the same properties as its equilibrium version. The changes in time of the density depend on the functional derivatives of the grand canonical free energy functional \(F[\rho]\) of the system. In particular the static solutions of the equation for the density correspond to the exact equilibrium profiles provided one is able to determine the exact form of \(F[\rho]\). In order to assess the validity of our approach we performed a comparison between the Langevin dynamics and the dynamic density functional method for a one-dimensional hard-rod system in three relevant cases and found remarkable agreement, with some interesting exceptions, which are discussed and explained. In addition, we consider the case where one is forced to use an approximate form of \(F[\rho]\). Finally we compare the present method with the stochastic equation for the density proposed by other authors [Kawasaki,Kirkpatrick etc.] and discuss the role of the thermal fluctuations.
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                Author and article information

                Journal
                PLEEE8
                Physical Review E
                Phys. Rev. E
                American Physical Society (APS)
                1539-3755
                1550-2376
                May 2007
                May 11 2007
                : 75
                : 5
                Article
                10.1103/PhysRevE.75.051109
                79ab683c-e077-4b72-b54a-79d7e29ce2fe
                © 2007

                http://link.aps.org/licenses/aps-default-license

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