کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7731621 1497939 2015 10 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Effects of variation in chain length on ternary polymer electrolyte - Ionic liquid mixture - A molecular dynamics simulation study
ترجمه فارسی عنوان
اثر تغییرات در طول زنجیره ای بر روی الکترولیت پلیمر ترمیمی - مخلوط مایع یونی - مطالعه شبیه سازی دینامیک مولکولی
موضوعات مرتبط
مهندسی و علوم پایه شیمی الکتروشیمی
چکیده انگلیسی
Molecular dynamics (MD) simulations of ternary polymer electrolyte - ionic liquid mixtures are conducted using an all-atom model. N-alkyl-N-methylpyrrolidinium bis(trifluoromethylsulfonyl)imide ([CnMPy][TFSI], n = 1, 3, 6, 9) and polyethylene oxide (PEO) are used. Microscopic structure, energetics and dynamics of ionic liquid (IL) in these ternary mixtures are studied. Properties of these four pure IL are also calculated and compared to that in ternary mixtures. Interaction between pyrrolidinium cation and TFSI is stronger and there is larger propensity of ion-pair formation in ternary mixtures. Unlike the case in imidazolium IL, near neighbor structural correlation between TFSI reduces with increase in chain length on cation in both pure IL and ternary mixtures. Using spatial density maps, regions where PEO and TFSI interact with pyrrolidinium cation are identified. Oxygens of PEO are above and below the pyrrolidinium ring and away from the bulky alkyl groups whereas TFSI is present close to nitrogen atom of CnMPy. In pure IL, diffusion coefficient (D) of C3MPy is larger than of TFSI but D of C9MPy and C6MPy are larger than that of TFSI. The reasons for alkyl chain dependent phenomena are explored.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Power Sources - Volume 293, 20 October 2015, Pages 983-992
نویسندگان
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