An experimental and computational investigation of the mixtures of morpholine and propylene glycol
Publish Year: 1400
نوع سند: مقاله کنفرانسی
زبان: English
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شناسه ملی سند علمی:
FSICONF03_0008
تاریخ نمایه سازی: 22 شهریور 1400
Abstract:
The thermodynamic properties for the binary mixtures of morpholine and propylene glycol have been measured at temperature ۲۹۸.۱۵ K and at atmospheric pressure. From the data of measured densities, the excess molar volumes have been calculated. Additionally, the molecular dynamics (MD) simulation technique was used to compute the densities, radial distribution functions (RDFs) and mean square displacement (MSD) of the mixtures with different mole fractions at ۲۹۸.۱۵ K and at ۱ atm. Also, the hydrogen bonding interactions were investigated by MD and quantum calculations.
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Authors
Zahra Fakhri
Faculty of Chemistry, Razi University, Kermanshah, Iran
Mozhgan Taladokht Azad
Faculty of Chemistry, Razi University, Kermanshah, Iran