کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5360728 | 1388265 | 2008 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical investigation of ethylene/1-butene copolymerization process using constrained geometry catalyst (CpSiH2NH)-Ti-Cl2
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The ethylene/1-butene copolymerization using constrained geometry catalyst CpSiH2-NH-TiCl2 (CGC) was investigated by the density functional theory and molecular dynamics. Structures and energetics of reactants, Ï-complexes, transition states, and products during insertion of ethylene and 1-butene monomers into the catalytic reactive site of the CGC were investigated by the density functional theory (DFT) using the software Dmol3, while dynamics of atoms during copolymerization process was investigated by classical molecular dynamics (MD) using the New-Ryudo-CR program. The calculated results were compared with the available experimental and theoretical ones. It was found that the ethylene insertion into Ti-Me active species is energetically more favorable than the butene one and the 2,1-butene insertion is more favorable than 1,2-butene one. Once the initial ethylene insertion has taken place, the further ethylene insertion occurring with a less energy barrier, in good agreement with experimental findings.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 254, Issue 23, 30 September 2008, Pages 7608-7611
Journal: Applied Surface Science - Volume 254, Issue 23, 30 September 2008, Pages 7608-7611
نویسندگان
Hema Malani, Shigekazu Hayashi, Huifeng Zhong, Riadh Sahnoun, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto,