کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5410967 1506563 2015 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Reverse Monte Carlo modeling: The two distinct routes of calculating the experimental structure factor
ترجمه فارسی عنوان
مدلسازی مونت کارلو معکوس: دو مسیر متمایز محاسبه فاکتور ساختار تجربی
کلمات کلیدی
معکوس مونت کارلو، پراکندگی نوترون، فاکتور ساختاری، مایعات، مدل سازی،
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
چکیده انگلیسی
Two different Reverse Monte Carlo strategies, 'RMC++' and 'RMCPOW', have been compared for determining the microscopic structure of some liquid and amorphous solid systems on the basis of neutron diffraction measurements. The first, 'g(r) route', exploits the isotropic nature of liquids and calculates the total scattering structure factor, S(Q), via a one-dimensional Fourier transform of the radial distribution function. The second, called 'crystallography' route, is based on the direct calculation of S(Q) in the reciprocal space from the atomic positions in the simulation box. We describe these two methods and apply them to four disordered systems of increasing complexity. The two approaches yield structures in good agreement to the level of two- and three body correlations; consequently, it has been proven that the 'crystallography route' can also deal perfectly with disordered materials. This finding is important for future studies of liquids confined in porous media, where handling Bragg and diffuse scattering simultaneously is unavoidable.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 207, July 2015, Pages 211-215
نویسندگان
, , , ,