کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1407088 | 1501888 | 2008 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
All-atom simulation and excess properties study on intermolecular interactions of amide-water system
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
All-atom models have been adopted for molecular dynamics simulation. The excess relative extant of hydrogen bond ηrelE in MD simulation is introduced to describe the anomalous non-ideal behaviors of amide-water mixtures. Interestingly, the ηrelE calculated by the MD simulations in the amide aqueous solutions shows the largest deviation at xamide â 0.33 which presents excellent agreement with the excess enthalpy in the concentration dependence. The hydrogen bond of COâ¯HWOW might play a role of bridge between the self-associate clusters of amide and water. It is very likely that the stable configuration of (Amide)m·COâ¯HWOW·(H2O)n leads to the largest deviation of ηrelE and excess enthalpy observing at xamide â 0.33.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure - Volume 875, Issues 1â3, 17 March 2008, Pages 96-100
Journal: Journal of Molecular Structure - Volume 875, Issues 1â3, 17 March 2008, Pages 96-100
نویسندگان
Rong Zhang, Dunsheng Zheng, Yufang Pan, Sanlai Luo, Wenjuan Wu, Haoran Li,