کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9575186 | 1504342 | 2005 | 9 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Interfacial structure of an H-bonding liquid confined into silica nanopore with surface silanols
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Molecular computer simulation has been performed on liquid methanol confined into silica cylindrical pores with diameter DÂ =Â 24Â Ã
. It has been motivated by recent conclusions obtained from neutron scattering experiments in similar conditions of confinement. A central issue is the influence of H-bond interactions within the fluid and between the fluid and the pore surface on the local structure of the liquid. It relies on the use of a realistic atomic description of the porous silicate and the chemical nature of the surface. A description of the interfacial interactions and the spatial correlations has been achieved in terms of energy distribution functions and density radial distribution functions. It shows that surface silanols significantly affect the spatial arrangement of the interfacial methanol molecules, which occupy half the pore volume. In addition, the effects of the surface boundary conditions propagate into the entire volume through layering and orientation order.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 236-244
Journal: Chemical Physics - Volume 317, Issues 2â3, 31 October 2005, Pages 236-244
نویسندگان
Régis Guégan, Denis Morineau, Christiane Alba-Simionesco,