生物医用材料课题组

SIMULATIONS OF SOFT MATTER

(软物质的计算机模拟)

Lattice Monte Carlo simulations of dynamic times of a single chain in constrained geometries and multi-“chains” (cells) absorbed on a patterned surface

Dynamic Monte Carlo simulation of free-radical polymerization of bifunctional macromers and associated network formation

Computer Simulations of Soft Matter

Computer simulation and associated statistics of chain configuration play an important role in Macromolecular Science. A very efficient modeling approach, lattice dynamic Monte Carlo (MC) simulation has been developed by us. Discontinuous molecular dynamics (MD) simulation has also been employed to study protein folding. Several problems related to chain relaxation and chain configuration are studied as follows:

• Coil-helix transition and coil-globule transition of a polypeptide studied by novel coarse-grained lattice model and MC simulation.
• Folding trajectories and capture of transition states via discontinuous MD simulation based upon a united off-lattice model and an all-atom model.
• First passage time of cyclization of a self-avoiding lattice chain studied by MC simulation.
• Non-equilibrium MC simulation of shear flow of polymer chains and corresponding studies in Structural Rheology; self-assembly of block-copolymers and viscoelasticity of underlying physical gel.
• MC simulation of diffusion-controlled polymerization kinetics with chain relaxation; generation of polymer network and underlying fractals.
• The Research is based upon new models and self codes instead of commercial software.
• The interest about simulation will be focused more upon cell behaviors on material surfaces.