کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5408839 1506541 2017 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Monte Carlo predictions for vapor-liquid equilibria of N-Methyl-2-pyrrolidone + benzene + thiophene
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Monte Carlo predictions for vapor-liquid equilibria of N-Methyl-2-pyrrolidone + benzene + thiophene
چکیده انگلیسی
An extension of the transferable potentials for phase equilibria united-atom (TraPPE-UA) force field to N-Methyl-2-pyrrolidone (NMP) is proposed in this work. The extensional force field can accurately predict the saturated liquid densities, vapor pressures, normal boiling point, heats of vaporization and critical properties of NMP. Gibbs ensemble Monte Carlo (GEMC) simulations are carried out to calculate the isobaric vapor-liquid equilibria for the binary mixtures of benzene + NMP, thiophene + NMP and their ternary mixture at 101.3 kPa. All of these simulation results are in good accordance with the available experimental data without introducing additional binary interaction parameters. In order to study the mechanism of extracting thiophene from benzene by NMP, NPT Monte Carlo simulations are performed to have obtained the radial distribution functions for the ternary liquid mixture benzene + thiophene + NMP. The results show that the oxygen atom of NMP forms stronger hydrogen bond with the hydrogen atom of thiophene than with that of benzene.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Liquids - Volume 230, March 2017, Pages 28-35
نویسندگان
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