Computational modeling of heterogeneous Ziegler-Natta catalysts for olefins polymerization
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 …
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
Since polypropylene was synthesized in 1954, tremendous breakthroughs have been
achieved in transferring polypropylene from a discovery in the laboratory to an …
achieved in transferring polypropylene from a discovery in the laboratory to an …
Surface effect of the MgCl2 support in Ziegler–Natta catalyst for ethylene polymerization: A computational study
K Xie, S Xu, W Hao, J Wang, A Huang, Y Zhang - Applied Surface Science, 2022 - Elsevier
Abstract Ziegler–Natta (Z–N) catalyst is a remarkable catalyst for olefin polymerization in the
petrochemical industry. However, the role of each component remains unclear because of …
petrochemical industry. However, the role of each component remains unclear because of …
Embedding methods for quantum chemistry: applications from materials to life sciences
Quantum mechanical embedding methods hold the promise to transform not just the way
calculations are performed, but to significantly reduce computational costs and improve …
calculations are performed, but to significantly reduce computational costs and improve …
Fundamental aspects of heterogeneous Ziegler–Natta olefin polymerization catalysis: An experimental and computational overview
MgCl2 supported Ziegler–Natta (Z–N) catalysts have emerged as the most exciting chemical
process for polyolefin technology, which is responsible for the production of∼ 150 million …
process for polyolefin technology, which is responsible for the production of∼ 150 million …
Demystifying Ziegler–Natta catalysts: The origin of stereoselectivity
A Vittoria, A Meppelder, N Friederichs, V Busico… - ACS …, 2017 - ACS Publications
Industrial Ziegler–Natta catalysts for polypropylene production are complex formulations
with a reputation for being “black boxes”. In this paper, we report the results of an extensive …
with a reputation for being “black boxes”. In this paper, we report the results of an extensive …
Toward a unified model explaining heterogeneous Ziegler–Natta catalysis
We propose a model for MgCl2-supported Ziegler–Natta catalysts, which is capable to
reconcile the discrepancies emerging in the last 20 years, in which attempts have been …
reconcile the discrepancies emerging in the last 20 years, in which attempts have been …
Key Elements in the Structure and Function Relationship of the MgCl2/TiCl4/Lewis Base Ziegler−Natta Catalytic System
A Correa, F Piemontesi, G Morini, L Cavallo - Macromolecules, 2007 - ACS Publications
We present a theoretical study of the basic interactions occurring at supported
hetereogenous Ziegler− Natta catalytic systems. We first investigated the interaction …
hetereogenous Ziegler− Natta catalytic systems. We first investigated the interaction …
Computational catalysis—past, present, and future
W Thiel - Angewandte Chemie International Edition, 2014 - infona.pl
The explosive growth of computational catalysis over the past two decades is reflected by
the exponentially increasing number of citations. The Essay traces the historical …
the exponentially increasing number of citations. The Essay traces the historical …
A periodic hybrid DFT approach (including dispersion) to MgCl2-supported Ziegler–Natta catalysts–1: TiCl4 adsorption on MgCl2 crystal surfaces
M D'Amore, R Credendino, PHM Budzelaar, M Causá… - Journal of catalysis, 2012 - Elsevier
The adsorption of TiCl4 on the surfaces of MgCl2 crystals has been investigated by means
of state-of-the-art periodic hybrid DFT methods, as the first step of a comprehensive study …
of state-of-the-art periodic hybrid DFT methods, as the first step of a comprehensive study …