کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
194681 459797 2006 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics studies of a model polymer–catalyst–carbon interface
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
Molecular dynamics studies of a model polymer–catalyst–carbon interface
چکیده انگلیسی

Classical molecular dynamics simulations are performed to obtain insights into structural and dynamical behavior of water and O2 transport through a model polymer membrane, and at the interface of such hydrated polymer with graphite-supported nanocatalyst platinum particles. Water clustering is observed near the membrane hydrophilic sites constituted by sulfonic groups, which due to their affinity with platinum, are located near the metallic surface. It is found that the diffusion of water through the model hydrated polymer membrane depends strongly on the level of membrane hydration due to contribution from various mechanisms whose relative weights change with the degree of hydration. Possible scenarios for O2 diffusion are also analyzed.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Electrochimica Acta - Volume 51, Issue 26, 15 August 2006, Pages 5904–5911
نویسندگان
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