The flow-induced translocation of polymer chains through a microfluidic channel is investigated using particle-based Dissipative Particle Dynamics and modified Langevin Dynamics approaches. Adaptive noslip wall boundary conditions have been implemented to model fluid flow in the microfluidic channel, paying attention to controlling fluid density fluctuations. By varying the magnitude of the ext...

BACKGROUND The effect of electric current on the motion of atoms still poses many questions, and several mechanisms are at play. Recently there has been focus on the importance of the current-induced nonconservative forces (NC) and Berry-phase derived forces (BP) with respect to the stability of molecular-scale contacts. Systems based on molecules bridging electrically gated graphene electrodes...

This study explores the utility of a kernel in complex Langevin simulations quantum real-time dynamics on Schwinger-Keldysh contour. We give several examples where we use systematic scheme to find kernels that restore correct convergence Langevin. The schemes combine prior information know about system and correctness construct kernel. allows us simulate up 2 β contour with 0 + 1 dimensional an...

Nonadiabatic molecular dynamics simulations, involving multiple Born-Oppenheimer potential energy surfaces, often require a large number of independent trajectories in order to achieve the desired convergence of the results, and simulation relies on different parameters that should be tested and compared. In addition to influencing the speed of the simulation, the chosen parameters combined wit...

In this paper we generalize a result by Rubin and Ungar on Hamiltonian systems containing a strong constraining potential to Langevin dynamics. Such highly oscillatory systems arise, for example, in the context of molecular dynamics. We derive constrained equations of motion for the slowly varying solution components. This includes in particular the derivation of a correcting force-term that st...