کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5409407 | 1506543 | 2017 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Water-formamide mixtures: Topology of the hydrogen-bonded network
ترجمه فارسی عنوان
مخلوط آب فرمامین: توپولوژی شبکه هیدروژنی
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
A neutron diffraction measurements and molecular dynamics simulations have been performed to study the hydrogen bonded structure of water-formamide mixtures. We showed that the calculated and measured total neutron diffraction radial distribution function agreed very well. After evaluation of this function, the hydrogen-bonded structure of mixtures with various compositions has been studied, and the clustering properties and the topology of the hydrogen-bonded network were investigated. The results show that these mixtures exhibit an extended range structure in solution. In water-formamide mixtures the average number of hydrogen bonded neighbors (water, formamide) and the distribution of the number of H-bonded neighbors do not change significantly as a function of the formamide mole fraction. Molecules are shown to form percolated networks at each concentration. The composition of cyclic entities in these systems is very close to being ideal; that is, these systems are microscopically homogeneous.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 228, February 2017, Pages 25-31
Journal: Journal of Molecular Liquids - Volume 228, February 2017, Pages 25-31
نویسندگان
Imre Bakó, Julianna Oláh, Anikó Lábas, Szabolcs Bálint, László Pusztai, Marie Claire Bellissent Funel,