کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
201559 460557 2015 11 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Prediction of diffusion coefficients of chlorophenols in water by computer simulation
ترجمه فارسی عنوان
پیش بینی ضریب نفوذ کلروفنل ها در آب با استفاده از شبیه سازی کامپیوتری
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی

Intra-diffusion coefficients of seven chlorophenols (2-chlorophenol, 3-chlorophenol, 4-chlorophenol, 2,4-dichlorophenol, 2,6-dichlorophenol, 2,4,6-dichlorophenol and pentachlorophenol) in water were determined by computer simulation (molecular dynamics) for dilute solutions at three different temperatures and the corresponding mutual diffusion coefficients estimated. The mutual diffusion coefficients of 2-chlorophenol in water agree with the available experimental results from the literature for all the temperatures studied. From the dependence of the diffusion coefficients on temperature, diffusion activation energies were estimated for all the solutes in water. Analyzing the radial distribution functions and spatial distribution functions of water around chlorophenols sites enable a discussion about intermolecular interactions (dominated by hydrogen bonding) between solute and solvent and its importance on the relative magnitude of diffusion coefficients. Finally the mutual diffusion coefficients obtained by simulation were correlated by the well-known Wilke–Chang equation.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 396, 25 June 2015, Pages 9–19
نویسندگان
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