TRANSPORT PROPERTIES OF SEGMENTED POLYMERS AND NON-SPHERICAL NANOPARTICLES STUDIED BY BROWNIAN DYNAMICS SIMULATIONS

摘要

We have succeeded in extending the Brownian dynamics analyses to systems consisting of non-spherical nanoparticles interconnected by conservative forces or holo-nomic constraints. The formal theory takes fully into account both nanoparticle size and surface topography. Our theory also incorporates stretching, bending and torsional stiffness between nearest neighbor subunits, excluded volume effects, external force fields, fluid flow and fluiddynamic interactions. The generalized conformation-space diffusion equations are rigorously derived from kinetic theory. The equivalent stochastic differential equation are used as our basis for development of the associated Brownian dynamics algorithms. These algorithms may be employed to carry out equilibrium as well as non-equilibrium simulations of the conformational dynamics and transport properties for a wide class of nanoparticle systems including segmented polymers.