کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5412226 1506596 2012 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Insights into the structure and dynamics of liquid water: A comparative study of conventional QM/MM and ONIOM-XS MD simulations
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Insights into the structure and dynamics of liquid water: A comparative study of conventional QM/MM and ONIOM-XS MD simulations
چکیده انگلیسی
► QM/MM and ONIOM-XS MD simulations of liquid water have been performed. ► The arrangement of hydrogen bonds in liquid water is found to be rather flexible. ► Large fluctuations in the number of hydrogen bonds were found, ranging from 2 to 6, with the prevalent value of 4. ► Numerous water exchange mechanisms were observed, with either “short-live” or “long-live” exchange periods.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 174, October 2012, Pages 26-33
نویسندگان
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