کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9594502 | 1507964 | 2005 | 14 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Surface sites and unrelaxed surface energies of tetrahedral silica polymorphs and silicate
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Surface properties of respirable silica, which represents a major occupational safety concern, were investigated computationally, and a model for quantitative characterization of crystalline silica surface sites was developed. It was found that the surface energy of crystalline solids, such as silica and silicates, can be calculated as a product of the surface site density and site energy. The energies of sites formed by faceting tetrahedral silica polymorphs and aluminosilicate were determined by parametric fitting ab initio surface energies to site densities. Boltzmann's statistics was used to describe the distribution of faces as an exponential function of unrelaxed surface energy in the comminuted crystalline solids. Using these findings, crystallographic face distributions on fractured quartz, coesite, tridymite, and cristobalite were derived and average silanol hydroxyl densities in fractured particulate of these materials were estimated as 0.070, 0.059, 0.058, and 0.055Â Ã
â2, respectively. The proposed method of quantitative characterization of the surface bridges the gap between microscopic simulations and measurable observables, such as cytotoxicity of respirable silica.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 595, Issues 1â3, 5 December 2005, Pages 6-19
Journal: Surface Science - Volume 595, Issues 1â3, 5 December 2005, Pages 6-19
نویسندگان
Vladimir V. Murashov, Eugene Demchuk,