Comparison of different thermostat settings in the implicit solvent approach for nanoparticles through brush-decorated nanopores.

Abstract

Nanoparticles (NPs) that are forcefully driven through a brush-decorated nanochannel form a nonequilibrium system with a rich physical behavior, including a dynamical phase transition between two modes of propagation that correspond to either separate clusters of NPs or a continuous flow channel. The peculiar properties of this system make it an ideal benchmark candidate for a comparison of three thermostat settings, the dissipative particle dynamics (DPD), the Langevin (LGV)dynamics, and a modified LGV setup, denoted as LGV^{-}, in which the thermostatting is disabled in the direction of the driving force. We demonstrate that the choice of the thermostat has little influence on the conformations of NPs, and that, due to differences in the dissipation modes, notable differences arise in their dynamical properties, such as effective friction constants and average velocities. This also includes differences in the coupling between NP clusters and the surrounding brush and affects the corresponding phase diagrams of the two propagation modes. We conclude that the conventional DPD and LGV thermostats yield results that display a reasonable degree of coincidence, but we cannot recommend the use of the LGV^{-} algorithm for the present system.