کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
7842642 1506510 2018 21 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulations of freezing-point depression of TIP4P/2005 water in solution with NaCl
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Molecular dynamics simulations of freezing-point depression of TIP4P/2005 water in solution with NaCl
چکیده انگلیسی
Molecular dynamics simulations have been performed on an aqueous solution of TIP4P/2005 water and NaCl using the direct coexistence technique to determine the equilibrium line ice/NaCl solution and the freezing point depression of water in presence of NaCl at different salt concentrations below the eutectic point. We used large samples in order to avoid finite size effects and to minimize the error on the determination of the freezing temperature. Our results are in excellent agreement with the experimental freezing point depression showing that the set of parameters used in this work for the water and NaCl is a very good choice to reproduce the thermodynamic properties of the water/NaCl system with molecular dynamics simulations.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 261, 1 July 2018, Pages 513-519
نویسندگان
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