Ziegler-Natta heterogeneous catalysis by first principles computer experiments

被引:31
作者
Boero, M
Parrinello, M
Terakura, K
机构
[1] Angstrom Technol Partnership, Joint Res Ctr Atom Technol, Tsukuba, Ibaraki 3050046, Japan
[2] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany
[3] Natl Inst Adv Interdisciplinary Res, Joint Res Ctr Atom Technol, Tsukuba, Ibaraki 3050046, Japan
关键词
Blue Moon ensemble theory; Car-Parrinello molecular dynamics; catalysis; density functional theory; polyethylene;
D O I
10.1016/S0039-6028(99)00537-3
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
In this work we present a first attempt to study the polymerization process of ethylene in a realistic Ziegler-Natta heterogeneous system by means of first principles molecular dynamics. In particular, we simulate, in a very unbiased way, both the deposition of the catalyst TiCl4 on the (110) active surface of st solid MgCl2 support and the polymer chain formation. By using a constrained molecular dynamics approach, we work out the energetics and the reaction pathway of the polymerization process as it occurs in a laboratory or an industrial plant. The good agreement of the results of our simulations with the available experimental data indicates that these kinds of simulations can be used as a skilful approach to study the details of the reaction mechanism which are not accessible to experimental probes. This offers a tool to improve the production and/or to design reactants and products for practical use. (C) 1999 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:1 / 8
页数:8
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