کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5395079 1505655 2011 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation on the interfacial features of phenol extraction by TBP/dodecane in water
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Molecular dynamics simulation on the interfacial features of phenol extraction by TBP/dodecane in water
چکیده انگلیسی
We studied the interfacial features and extraction process of phenol by molecular dynamics simulations using the GROMACS software package. The systems of organic phase with varying TBP concentrations and aqueous phase with varying phenol concentrations were simulated. The density profiles of the interfacial features were calculated and they indicated that tributyl phosphate (TBP) gathers at the water/dodecane interface and creates an indistinct and broad interface. TBP can form 1:1, 1:2 and 2:3 complexes with water and a 1:1 complex with phenol. The radial distribution function (RDF) of TBP and phenol shows that most of the hydrogen bond interaction distance is 1.8 Å. The mean square displacements (MSDs) of water and phenol for the different systems show that TBP can restrict the migration of water and phenol near the interface.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 970, Issues 1–3, 1 September 2011, Pages 66-72
نویسندگان
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