Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations

摘要

A method is formulated, based on combining self-consistent field theory withdynamically corrected transition state theory, for estimating the rates ofadsorption and desorption of end-constrained chains (e.g. by crosslinks orentanglements) from a polymer melt onto a solid substrate. This approach istested on a polyethylene/graphite system, where the whole methodology isparametrized by atomistically detailed molecular simulations. For short-chainmelts, which can still be addressed by molecular dynamics simulations withreasonable computational resources, the self-consistent field approach givespredictions of the adsorption and desorption rate constants which aregratifyingly close to molecular dynamics estimates.