کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
11002484 | 1442937 | 2018 | 24 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Computer simulation for the study of the liquid chromatographic separation of explosive molecules
ترجمه فارسی عنوان
شبیه سازی کامپیوتری برای مطالعه جداسازی کروماتوگرافی مایع مولکول های انفجاری
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کلمات کلیدی
شبیه سازی مولکولی، کروماتوگرافی مایع انفجار
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
چکیده انگلیسی
The application of high performance liquid chromatography (HPLC) to separate explosive chemicals was investigated by molecular dynamics (MD) simulations. The explosive ingredients including NG, RDX, HMX and TNT were assigned as solutes, while methanol (CH3OH) and acetonitrile (CH3CN) were assigned as solvents in the solution system. The polymeric-molecular siloxanes (SiC8) and poly-1,2-methylenedioxy-4-propenyl benzene (PISAF) compounds were treated as stationary phase in the simulation. The simulation results showed that the different species of explosive ingredients were separated successfully in the solutions by each of the constructed stationary phase of SiC8 and PISAF after a total simulation time of 12.0 ps approximately, which were consistent with the experimental analysis of HPLC spectra. The origin for the separation was found due to the electrostatic interactions between polymer and explosives.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Graphics and Modelling - Volume 85, October 2018, Pages 331-339
Journal: Journal of Molecular Graphics and Modelling - Volume 85, October 2018, Pages 331-339
نویسندگان
Chuan-Wen Liu, Bing-Cheng Kuo, Min-Hsien Liu, Yu-Ren Huang, Cheng-Lung Chen,