کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5377050 1504338 2006 6 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Screening dependence of the dynamical and structural properties of BKS silica
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Screening dependence of the dynamical and structural properties of BKS silica
چکیده انگلیسی
Molecular dynamics simulations of amorphous silica are carried out on a large temperature range using a modified version of the BKS inter-atomic potential. We investigate the dependence on the screening procedure of the structural and dynamical properties of amorphous silica. We show that an increased screening of the electrostatic interaction leads to a decrease of the diffusion constants and then to better agreement with experimental data, while structural properties are unchanged. We show that the Arrhenius dependence of the diffusion constants may be reproduced in this case up to a temperature of 4000 K with activation energies very similar to the experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 321, Issues 1–2, 25 January 2006, Pages 69-74
نویسندگان
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