کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5413595 1506632 2007 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]: Problems with classical simulation techniques
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Computer simulation of diffusion coefficients of the room-temperature ionic liquid [bmim][BF4]: Problems with classical simulation techniques
چکیده انگلیسی
In this work, we present a computer simulation study of the translational diffusion of the room-temperature ionic liquid [bmim][BF4]. Molecular dynamics simulations have been used, employing a recently developed classical, non-polarizable force field. We compare the results of the simulation with experimental data obtained by NMR spectroscopy and discuss some shortcomings of the simulations. The strong underestimation of calculated diffusion coefficients is traced to artefacts in the simulation and deficiencies in non-polarizable force fields.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volumes 131–132, 15 March 2007, Pages 17-23
نویسندگان
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