کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
6619142 1424487 2018 25 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulations of liquid-liquid phase equilibrium of ternary methanol/water/hydrocarbon mixtures
ترجمه فارسی عنوان
شبیه سازی دینامیک مولکولی تعادل مایع مخلوط متانول / آب / هیدروکربن
کلمات کلیدی
تعادل مایع مایع، شبیه سازی های مولکولی، مخلوط سهگانه،
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
We report molecular simulation studies of liquid-liquid equilibria (LLE) in mixtures that include polar (water/methanol) and nonpolar/weakly polar (cyclic) components. While vapor-liquid equilibria (VLE) has been widely studied using molecular simulations, there have been relatively few such studies for LLE despite their industrial importance. Often equation of state parameters that work for VLE do not work well for LLE, our studies show, however, that molecular potentials for VLE were successful in predicting reliable results for LLE. Our methodology is an extension of our previous studies for VLE (solubility of gases in liquids). In these studies, we used the generalized AMBER force field (GAFF) with no further adjustments. Our results showed good agreement with recent experimental results for LLE of these systems and showed some interesting trends. We found that the behavior of mixtures of hydrocarbons with both methanol and water present became significantly different when no water was present. After validating our method and models in our LLE studies, we also used these simulations to explore other dynamic and equilibrium properties of these mixtures. Our results showed significant changes in the structural and dynamic behavior of these mixtures as the concentration of water changed.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 470, 25 August 2018, Pages 109-119
نویسندگان
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