کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
9588657 | 1506644 | 2005 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Nuclear magnetic resonance and molecular dynamics simulation study on the reorientational relaxation of solutes in supercritical methanol
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The effect of solvent density on the single-molecular reorientational relaxation of deuterated methanol and benzene in supercritical methanol are investigated both by the nuclear magnetic resonance (NMR) experiment and the molecular dynamics (MD) simulation. In the NMR experiment, the rank-2 reorientational relaxation time is determined from the spin-lattice relaxation time of deuterons. The relaxation time of the O-D vector of methanol is an increasing function of density above 0.3 Ïc, where Ïc stands for the critical density, while that of the C-D vector of benzene shows a shallow minimum around Ïc. To clarify the origin of the difference, MD simulations of both neat methanol and benzene in methanol are performed. The MD simulation revealed that the reorientational relaxation of the O-D vector of methanol is diffusive above 0.3 Ïc, whereas the effect of the inertial motion is strong on the reorientational relaxation of benzene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 119, Issues 1â3, 15 May 2005, Pages 119-123
Journal: Journal of Molecular Liquids - Volume 119, Issues 1â3, 15 May 2005, Pages 119-123
نویسندگان
Tsuyoshi Yamaguchi, Nobuyuki Matubayasi, Masaru Nakahara,