Transport properties controlled by a thermostat: An extended dissipative particle dynamics thermostat

Abstract

We introduce a variation of the dissipative particle dynamics (DPD) thermostat that allows for controlling transport properties of molecular fluids. The standard DPD thermostat acts only on a relative velocity along the interatomic axis. Our extension includes the damping of the perpendicular components of the relative velocity, yet keeping the advantages of conserving Galilei invariance and within our error bar also hydrodynamics. This leads to a second friction parameter for tuning the transport properties of the system. Numerical simulations of a simple Lennard-Jones fluid and liquid water demonstrate a very sensitive behaviour of the transport properties, e.g., viscosity, on the strength of the new friction parameter. We envisage that the new thermostat will be very useful for the coarse-grained and adaptive resolution simulations of soft matter, where the diffusion constants and viscosity of the coarse-grained models are typically too high/low, respectively, compared to all-atom simulations.

6 pages, 4 figures

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• Perspective: Dissipative Particle Dynamics
• Lattice Boltzmann simulations of soft matter systems
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• Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water
• A data-driven peridynamic continuum model for upscaling molecular dynamics
• On the effect of the thermostat in non-equilibrium molecular dynamics simulations
• Collective dynamics in systems of active Brownian particles with dissipative interactions
• Pairwise adaptive thermostats for improved accuracy and stability in dissipative particle dynamics
• Using force covariance to derive effective stochastic interactions in dissipative particle dynamics
• Effective thermostat induced by coarse-graining of SPC water
• Concurrent coupling of atomistic simulation and mesoscopic hydrodynamics for flows over soft multi-functional surfaces
• Dissipative particle dynamics for coarse-grained models
• Stable schemes for dissipative particle dynamics with conserved energy
• Multiscale Modeling, Homogenization and Nonlocal Effects: Mathematical and Computational Issues
• Polymer Solutions
• Energy-efficient flocking with nonlinear navigational feedback
• Chain conformations in adsorbed layer during polymer capillary imbibition