Computer simulation of molecular diffusion in amorphous polymers
作者： Tonglei Li , Dane O. Kildsig , Kinam Park
DOI: 10.1016/S0168-3659(97)00033-3
关键词: Molecular model 、 Diffusion 、 Molecular diffusion 、 Polymer 、 Methacrylate 、 Amorphous solid 、 Polymer chemistry 、 Physical chemistry 、 Materials science 、 Polyethylene 、 Molecular dynamics
摘要: Abstract Diffusion of small molecules in amorphous polymers has been examined by computer simulation. coefficients with molecular weights ranging from 16.04 (methane) to 452.50 (fluocinolone acetonide) Da four were calculated using the QUANTA, CHARMM and Cerius 2 programs. The used our calculation polyethylene (PE), poly(dimethyl siloxane) (PDMS), poly(methyl methacrylate-co-hydroxyethyl methacrylate) (P(MMA-co-HEMA)), ethyl benzyl esters hyaluronic acid (HA-E, HA-B). diffusion ( D c ) compared experimentally obtained values e found literature. ratio / varied 0.04 24 000. In general, close when system dealt hydrophobic diffusing through polymers. became either very high or low experimental included hydrophilic diffusants and/or a polymer. simulation time size models also played key roles determining consistency calculations correlation values. Our study suggests that current may be useful obtaining relative rather than absolute coefficient
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