High-fidelity scaling relationships for determining dissipative particle dynamics parameters from atomistic molecular dynamics simulations of polymeric liquids.

An optimized Dissipative Particle Dynamics (DPD) model with simple scaling rules was developed for simulating entangled linear polyethylene melts. The scaling method, which can be used for mapping dimensionless (reduced units) DPD simulation data to physical units, was based on scaling factors for three fundamental physical units; namely, length, time, and viscosity. The scaling factors were obtained as ratios of equilibrium Molecular Dynamics (MD) simulation data in physical units and equivalent DPD simulation data for relevant quantities. Specifically, the time scaling factor was determined as the ratio of longest relaxation times, the length scaling factor was obtained as the ratio of the equilibrium end-to-end distances, and the viscosity scaling factor was calculated as the ratio of zero-shear viscosities, each as obtained from the MD (in physical units) and DPD (reduced units) simulations. The scaling method was verified for three MD/DPD model liquid pairs under several different nonequilibrium conditions, including transient and steady-state simple shear and planar elongational flows. Comparison of the MD simulation results with those of the scaled DPD simulations revealed that the optimized DPD model, expressed in terms of the proposed scaling method, successfully reproduced the computationally expensive MD results using relatively cheaper DPD simulations.

Pattern formation in Taylor-Couette flow of dilute polymer solutions: dynamical simulations and mechanism.

We report spatiotemporal pattern formation in Taylor-Couette flow (i.e., flow between rotating cylinders) of viscoelastic dilute polymer solutions obtained for the first time from first-principles dynamical simulations. Solution structures with varying spatial and temporal symmetries, such as rotating standing waves, flames, disordered oscillations, and solitary vortex solutions which include diwhirls (stationary and axisymmetric) and oscillatory strips (axisymmetric or nonaxisymmetric), are observed, depending on the ratio of fluid relaxation time to the time period of inner cylinder rotation. The flow-microstructure coupling mechanisms underlying the pattern formation process are also discussed.