Dynamics of Nano-Chain Diffusing in Porous Media

【摘要】 A coarse-grained model is proposed to study the dynamics of a nano-chain diffusing in porous media.The simulation utilizes a hybrid method which combines stochastic rotation dynamics with molecular dynamics.Solvent molecules are explicitly taken into account to represent the hydrodynamic interactions and random fluctuations.The conformation,relaxation,and diffusion properties of a polymer chain are investigated by changing the density degree of the obstacle matrix.It is found that the average size of the chain is a nonmonotonic function of the obstacle volume fraction(?).A dense environment may contribute to extending a linear chain,which can be characterized by larger exponents in the corresponding power law.The relaxation behavior of a stretched chain to a steady state shows dramatic crossover from exponent to power-law relaxation when the values of(?) are increased.The dependence of the diffusion coefficient on the chain size is also studied.Various kinds of scaling properties are presented and discussed.The results can give additional insight into the density effect of porous media on polymer structure and dynamics.更多还原

【Abstract】 A coarse-grained model is proposed to study the dynamics of a nano-chain diffusing in porous media.The simulation utilizes a hybrid method which combines stochastic rotation dynamics with molecular dynamics.Solvent molecules are explicitly taken into account to represent the hydrodynamic interactions and random fluctuations.The conformation,relaxation,and diffusion properties of a polymer chain are investigated by changing the density degree of the obstacle matrix.It is found that the average size of the chain is a nonmonotonic function of the obstacle volume fraction(?).A dense environment may contribute to extending a linear chain,which can be characterized by larger exponents in the corresponding power law.The relaxation behavior of a stretched chain to a steady state shows dramatic crossover from exponent to power-law relaxation when the values of(?) are increased.The dependence of the diffusion coefficient on the chain size is also studied.Various kinds of scaling properties are presented and discussed.The results can give additional insight into the density effect of porous media on polymer structure and dynamics.更多还原