Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization

N Bahri-Laleh, A Hanifpour, SA Mirmohammadi… - Progress in Polymer …, 2018 - Elsevier
Abstract Since 1963, when Karl Ziegler and Giulio Natta were jointly awarded the Nobel
Prize for their discoveries of the catalytic polymerization of olefins with Ti-chlorides and Al …

Computational modeling toward full chain of polypropylene production: From molecular to industrial scale

WC Yan, T Dong, YN Zhou, ZH Luo - Chemical Engineering Science, 2023 - Elsevier
Since polypropylene was synthesized in 1954, tremendous breakthroughs have been
achieved in transferring polypropylene from a discovery in the laboratory to an …

Chromium catalysts for selective ethylene oligomerization to 1-hexene and 1-octene: Recent results

KA Alferov, GP Belov, Y Meng - Applied Catalysis A: General, 2017 - Elsevier
The objective of this review is the analysis and comment of recent publication results (from
July 2010 until February 2017) obtained for selective ethylene oligomerization toward 1 …

The potential of spectroscopic methods applied to heterogeneous catalysts for olefin polymerization

E Groppo, K Seenivasan, C Barzan - Catalysis Science & Technology, 2013 - pubs.rsc.org
Heterogeneous Ziegler–Natta and Phillips-type olefin polymerization catalysts have the
monopoly of isotactic polypropylene production and a large share in the market of high …

Demystifying the two-sided role of inorganic halides in the structure and performance of Ziegler–Natta catalysts

MH Jandaghian, Y Maddah, S Hosseini… - … Systems Design & …, 2022 - pubs.rsc.org
In this paper, the results of adding SiCl4 (as a model inorganic halide) to the formulation of
an industrially well-known Ziegler–Natta catalyst (ZNC) have been investigated to shed light …

Chlorination of Mg(OEt)2 with Halocarbons: A Promising Approach for Eliminating Chlorine-Containing Activators from Ziegler–Nattas' Recipes

MH Jandaghian, Y Maddah, A Sepahi… - Industrial & …, 2022 - ACS Publications
Due to the many risks of using chlorinated alkylaluminum cocatalysts (CACs), reducing or
omitting their amount in methods used for synthesizing Ziegler–Natta catalysts (ZNCs) has …

Interaction of common cocatalysts in Ziegler–Natta‐catalyzed olefin polymerization

M Fallah, N Bahri‐Laleh, K Didehban… - Applied …, 2020 - Wiley Online Library
In this study, density functional theory (DFT) molecular modeling studies were performed to
explore mechanisms underlying the interactions of cocatalysts in Ziegler–Natta olefin …

Interaction of different poisons with MgCl2/TiCl4 based Ziegler-Natta catalysts

N Bahri-Laleh - Applied Surface Science, 2016 - Elsevier
Adsorption of different poison molecules on activated MgCl 2 is investigated within DFT
using a cluster model of the MgCl 2 surface with (MgCl 2) 16 formula containing four 4 …

Synthesis and evaluation of a new three-metallic high-performance Ziegler–Natta catalyst for ethylene polymerization: experimental and computational studies

M Abazari, R Jamjah, N Bahri-Laleh, A Hanifpour - Polymer Bulletin, 2022 - Springer
A three-metallic high-performance heterogeneous Ziegler–Natta-type catalyst for
polymerization of ethylene was synthesized using titanium tetrachloride as the active center …

Highly efficient FeCl3 doped Mg(OEt)2/TiCl4-based Ziegler–Natta catalysts for ethylene polymerization

R Bazvand, N Bahri-Laleh… - Designed Monomers …, 2015 - Taylor & Francis
Seven Mg (OEt) 2/FeCl3/SiCl4/TiCl4 type procatalysts supported on Mg (OEt) 2/FeCl3
mixtures were prepared in order to unravel effect of Fe doping on the catalytic performance …