کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1481466 1510474 2013 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computer simulation of the heterogeneity of segmental dynamics in amorphous polymers
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد سرامیک و کامپوزیت
پیش نمایش صفحه اول مقاله
Computer simulation of the heterogeneity of segmental dynamics in amorphous polymers
چکیده انگلیسی

The heterogeneity of local segmental dynamics in a polymer system is analyzed by computer simulation with the Bond Fluctuation Model. A different approach is proposed based on the concept of Dynamically Accessible Volume (DAV) due to the difficulties encountered in the characterization of this heterogeneity by means of the distribution of relaxation times. A DAV value is assigned to each polymer chain as the fraction of cells in its surroundings that could be occupied in one Monte Carlo Step. In this way it is possible to relate the mobility of a chain with the accessible volume around it, due to the relationship between DAV and diffusion coefficient. As temperature decreases in equilibrium the DAV distribution shifts towards lower values, its width decreases and the number of frozen molecules increases. The methodology proposed also provides a way of characterizing the evolution of segmental dynamics distribution in out of equilibrium states below glass transition temperatures.


► The polymer glass transition has been studied using the Bond Fluctuation Model.
► A simulation tool to analyze the heterogeneity of segmental dynamics is proposed.
► The new tool allows the following of system evolution during structural relaxation.
► A landscape of the dynamics of the system is obtained from a static image.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Non-Crystalline Solids - Volume 362, 15 February 2013, Pages 175–179
نویسندگان
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