2010

Research

Coarse-grained modeling of entangled polymers

Entanglements significantly change the viscosity, diffusion coefficient and rheological property of polymer melts. The coarse-grained potential for linear polymers is derived by mapping its radial distribution function onto that obtained from atomistic molecular dynamics simulations. The effect of entanglements is considered by using uncrossability constraints or other methods in the model for studying correct rheological properties of larger system.

Phase behavior of soft spheres

Soft potentials are designed to reproduce the phase behavior and dynamics of microgels, star-polymer solutions, dendrimers, and so on. We employ thermodynamic integration technique to compute the free energy of crystal phase and fluid. We draw the phase diagram for the particles with soft potential and get the other dynamics properties near coexistence points.

High performance computing on molecular simulation

Using CUDA C / C / C + + , with scripting languages such as python, write the single/ double precision program package for MD or DPD which are running on GPU. Improving and developing the Random number generators (RNG) which are used on GPU for DPD.

Email: zhuyouliang12345@163.com