کد مقاله کد نشریه سال انتشار مقاله انگلیسی ترجمه فارسی نسخه تمام متن
4768157 1424526 2017 8 صفحه PDF سفارش دهید دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation study on the structure and the dynamic properties of nano-confined alcohols between graphene surfaces
ترجمه فارسی عنوان
مطالعه شبیه سازی دینامیک مولکولی بر ساختار و خواص دینامیکی نانوذرات آلکالن بین سطوح گرافن
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
سفارش ترجمه تخصصی
با تضمین قیمت و کیفیت
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی


- Confined alcohol molecules orient themselves with the hydrophobic methyl groups exposing to the two plates.
- Polar hydroxyl groups stand away from surface to preserve a hydrogen-bonding with adjacent layer.
- The diffusion coefficient decrease by increasing the size of alkyl group in alcohol molecules.
- Increasing the relaxation time occur by increasing the size of alkyl group in alcohol molecules.

Molecular dynamics simulation was conducted to study the structure and dynamics of hydrogen bonds in alcohols (methanol, ethanol, and 1-propanol) confined within graphene nanopores at a constant parallel component of pressure, 101.3 kPa, and at constant temperatures, ranging from 260 to 340 K. The results indicated that, while confined alcohol molecules orient themselves with the hydrophobic methyl groups exposing to the two plates, the polar hydroxyl groups stand away from surface to preserve a hydrogen-bonding with adjacent layer. Contrary to confined water, the average of hydrogen-bond values of confined alcohol molecules is found to be the same as bulk. Decreasing diffusion coefficient, increasing the relaxation time and, accordingly, decreasing hydrogen bond exchange dynamics occur by increasing the size of alkyl group in alcohol molecules in bulk and confined fluids. Our findings in this work indicate that the effect of confining surfaces on the confined fluid increase at lower temperatures compared to the higher temperatures.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 431, 15 January 2017, Pages 8-15
نویسندگان
,
دانلود مقاله + سفارش ترجمه
دانلود مقاله ISI انگلیسی
رایگان برای ایرانیان
سفارش ترجمه تخصصی
با تضمین قیمت و کیفیت