کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5186580 1381107 2006 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular simulations of gas transport in nitrile rubber and styrene butadiene rubber
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
Molecular simulations of gas transport in nitrile rubber and styrene butadiene rubber
چکیده انگلیسی
Nitrile rubber (NBR, 39:61 wt% of acrylonitrile:butadiene) and styrene butadiene rubber (SBR, 50:50 wt% of styrene:butadiene) matrices have been equilibrated by molecular dynamics (MD) simulations. Transition-state approach is used to calculate the diffusion and solubility coefficients of small penetrants in these matrices, indicating quite low values in NBR and reasonable agreement with experimental results. MD simulations have been performed to analyze water diffusion in these matrices. Aggregation of water molecules is observed in the hydrophobic matrix SBR. MD simulations with fictitious nonpolar water molecules inhibit aggregation and lead to enhanced diffusion in SBR. In NBR there is a slight increase in diffusion for fictitious water molecules. The lower diffusion constants in NBR result from slower local relaxation of the matrix due to tighter intermolecular packing and higher cohesive energy density. The free volume distribution that affects solubility coefficients is not a major determining factor for the diffusion coefficients in these matrices.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 47, Issue 22, 18 October 2006, Pages 7835-7845
نویسندگان
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