Quantum-Chemical Study of Stressed Polyethylene and Butadiene Rubber Chain Scission

Quantum-Chemical Study of Stressed Polyethylene and Butadiene Rubber Chain Scission The thermal decomposition of polyethylene and butadiene rubber chains in the presence of a tensile force acting along the axis of the molecule was simulated. The reaction of an isolated chain was considered. The chain models were the octane and 2,6-octadiene molecules. A deformation was introduced in the problem by fixing nonequilibrium distances between the terminal carbon atoms. The reaction coordinate (the middle C–C bond length R) was scanned at a fixed length of the molecule (L). That is, the potential energy surface section of the reaction was constructed at L = const. The reaction sensitivity to deformation was evaluated by B3LYP, LC-ωPBE, CCSD(T), CASSCF, and MP2 quantum-chemical calculations. All these calculations showed that the molecule elongated by ~1 Å for polyethylene, but shortened by 0.3–0.5 Å for 2,6-octadiene during chain scission. This means that the tensile deformation accelerates the decomposition of polyethylene, but decelerates the decomposition of butadiene rubber. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Russian Journal of Physical Chemistry B Springer Journals

Quantum-Chemical Study of Stressed Polyethylene and Butadiene Rubber Chain Scission

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Publisher
Pleiades Publishing
Copyright
Copyright © 2018 by Pleiades Publishing, Ltd.
Subject
Chemistry; Physical Chemistry
ISSN
1990-7931
eISSN
1990-7923
D.O.I.
10.1134/S1990793118020185
Publisher site
See Article on Publisher Site

Abstract

The thermal decomposition of polyethylene and butadiene rubber chains in the presence of a tensile force acting along the axis of the molecule was simulated. The reaction of an isolated chain was considered. The chain models were the octane and 2,6-octadiene molecules. A deformation was introduced in the problem by fixing nonequilibrium distances between the terminal carbon atoms. The reaction coordinate (the middle C–C bond length R) was scanned at a fixed length of the molecule (L). That is, the potential energy surface section of the reaction was constructed at L = const. The reaction sensitivity to deformation was evaluated by B3LYP, LC-ωPBE, CCSD(T), CASSCF, and MP2 quantum-chemical calculations. All these calculations showed that the molecule elongated by ~1 Å for polyethylene, but shortened by 0.3–0.5 Å for 2,6-octadiene during chain scission. This means that the tensile deformation accelerates the decomposition of polyethylene, but decelerates the decomposition of butadiene rubber.

Journal

Russian Journal of Physical Chemistry BSpringer Journals

Published: May 29, 2018

References

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