کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5408258 | 1506527 | 2017 | 47 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Water distribution in layers of an aqueous film on the titanium dioxide surface: A molecular dynamic simulation approach
ترجمه فارسی عنوان
توزیع آب در لایه های یک فیلم آب بر روی سطح دی اکسید تیتانیوم: رویکرد شبیه سازی دینامیکی مولکولی
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
Water adsorption and wetting of titanium dioxide surface along with its structure and dynamics of liquid water molecules has recently been studied as an important subject. In the current work, the interface of water and (110) surface of titanium dioxide is analyzed based on the formation and distribution of water molecules in the first and second layer from a molecular dynamics perspective. The simulation results illustrate that the water molecules form a linear chain in the interfacial layer, also known as the first layer. As the number of water molecules increases a second layer forms while the TiO2 surface remains partially dry. Further increase results in the exchange of water molecules between first and second layers which facilitates the filling of the first layer. These results are extracted from density profiles, lifetime and number of hydrogen bonds in different layers, order parameter, mean squared displacement and, the orientation of water molecules at different distances from the surface all of which are in line with the reported quantum calculations and experimental data.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 244, October 2017, Pages 291-300
Journal: Journal of Molecular Liquids - Volume 244, October 2017, Pages 291-300
نویسندگان
Hamideh Babazadeh K., Masumeh Foroutan,