کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5188817 | 1381169 | 2006 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Diffusion of single alkane molecule in carbon nanotube studied by molecular dynamics simulation
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Full atomistic molecular dynamics simulations have been used to study the diffusion of alkane molecule in single wall carbon nanotube (SWCNT), with different alkane chain lengths and nanotube diameters. In this paper, we calculated the self-diffusion coefficient, mean-square gyration and bond-orientation order parameter of alkane molecule and the average intermolecular interaction energy per segment between SWCNT and alkane. Furthermore, structure of alkane in SWCNT was characterized through the radial distribution function, with results showing that the self-diffusion coefficient is related to the nanotube diameter. The component of mean-square gyration in z-direction scales with alkane chain length in SWCNT(9,9) like N1.07±0.04, which is in good agreement with the prediction from scaling theory for polymers. The obtained results show that nanotube diameter and alkane chain length are important factors affecting the behavior of one-dimensional confined alkanes.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer - Volume 47, Issue 21, 4 October 2006, Pages 7607-7610
Journal: Polymer - Volume 47, Issue 21, 4 October 2006, Pages 7607-7610
نویسندگان
Hua Yang, Yu Liu, Hui Zhang, Ze-Sheng Li,