کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5413177 1506618 2009 4 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Detailed structural analysis of a 2 molal aqueous rubidium bromide solution: A combined molecular dynamics and Reverse Monte Carlo approach
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Detailed structural analysis of a 2 molal aqueous rubidium bromide solution: A combined molecular dynamics and Reverse Monte Carlo approach
چکیده انگلیسی
A detailed study of the microscopic structure of an electrolyte solution, 2 molal RbBr in water, is presented. We combine one total scattering structure factor from neutron diffraction and 7 partial radial distribution functions from molecular dynamics (MD) simulations in one single structural model, generated by Reverse Monte Carlo (RMC) modeling. From the particle coordinates, distribution of the number of first neighbors, as well as angular correlation functions could be calculated. It is shown that the hydration shells of both cations and anions are rather diffuse whereas water molecules surround each other more orderly, thus maintaining a recognizable network of hydrogen bonds.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 147, Issues 1–2, 20 July 2009, Pages 52-55
نویسندگان
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