Dissipative particle dynamics for coarse-grained models
The Journal of Chemical Physics(2024)
摘要
We develop a computational method based on Dissipative Particle Dynamics
(DPD) that introduces solvent hydrodynamic interactions to coarse-grained
models of solutes, such as ions, molecules, or polymers. DPD-solvent (DPDS) is
a fully off-lattice method that allows straightforward incorporation of
hydrodynamics at desired solvent viscosity, compressibility and solute
diffusivity with any particle-based solute model. Solutes interact with the
solvent only through the DPD thermostat, which ensures that the equilibrium
properties of the solute system are not affected by the introduction of the DPD
solvent. Thus, DPDS can be used as a replacement for traditional molecular
dynamics thermostats such as Nosé-Hoover and Langevin. We demonstrate the
applicability of DPDS on the case of polymer dynamics and electroosmotic flow
through a nanopore. The method should be broadly useful as means to introduce
hydrodynamics to existing coarse-grained models of molecules and soft
materials.
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