کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5411791 1506581 2014 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Calculation of the intrinsic solvation free energy profile of methane across a liquid/liquid interface in computer simulations
ترجمه فارسی عنوان
محاسبه انرژی الکتریسیته ذرات آزاد متان در محیط مایع / مایع در شبیه سازی کامپیوتری
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
The transfer of ions and neutral particles through water/organic interfaces has been widely studied in the last few decades by both experimental and theoretical methods. The reason for the never ceasing interest in this field is the importance of transport phenomena in electrochemistry, biochemistry and separation science. In the current paper the solvation Helmholtz free energy profile of a methane molecule is presented, with respect to the intrinsic (i.e., real, capillary wave corrugated) interface of water and 1,2-dichloroethane, as obtained from constrained molecular dynamics simulations. The results of the current calculation are analysed in comparison with the solvation free energy profile of the chloride ion across the same interface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 189, January 2014, Pages 39-43
نویسندگان
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