Professor Chih-Chen Hsieh (Dept. of Chemical Engineering, NTU)

Modeling polymer behavior in dilute solutions using Brownian dynamics simulations

Abstract:
Brownian dynamics (BD) simulation technique is a mesoscopic method in which the interactions between macromolecules/colloids and solvent molecules are represented by a stochastic force. The ability to coarse-grain out the fast modes of the solvent allows one to simulate much larger time scales than in molecular dynamics simulations. In our studies, BD simulations with the bead-spring model were used to predict the nonlinear transient extensional and steady-state shear rheological properties of dilute polystyrene solutions in a theta solvent. All simulation parameters are estimated a priori, and semi-quantitative results have been obtained. We have also applied the same method to understand the process of DNA scission by flow and DNA migration in flow passing a confined geometry. Although quantitative agreement is yet to be achieved, qualitative agreement between experiments and simulations has provided valuable insights for these problems.
 
2009 年 3 月 20 日
14:30~15:30

新數館 308 室

茶會: RM 312, New Physics Building