A single-particle energy-conserving dissipative particle dynamics approach for simulating thermophoresis of nanoparticles in polymer networks

Abstract

Thermophoresis is an effective method to drive the motion of nanoparticles in fluids. The transport of nanoparticles in polymer networks has significant fundamental and applied importance in biology and medicine, and can be described as Brownian particles crossing entropic barriers. This study proposes a novel extension of dissipative particle dynamics (DPD), called the single-particle energy-conserving dissipative particle dynamics (seDPD), which combines the features of single-particle dissipative particle dynamics (sDPD) and energy-conserving dissipative particle dynamics (eDPD) to simulate the thermophoresis of nanoparticles under temperature gradients. The reliability of the seDPD method is verified by considering the viscosity, thermal diffusivity, and hydrodynamic drag force on the nanoparticles. Using this method, the transport of nanoparticles driven by the thermophoretic force across the polymer network is simulated. The results show that the nanoparticles exhibit the phenomenon of giant acceleration of diffusion (GAD) in the polymer network, indicating that Brownian particles can exhibit GAD when crossing entropic barriers.