Quantum-Chemical Study of Stressed Polyethylene and Butadiene Rubber Chain Scission |
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Authors: | B E Krisyuk E A Mamin A A Popov |
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Institution: | 1.Institute of Problems of Chemical Physics,Russian Academy of Sciences,Chernogolovka, Moscow oblast,Russia;2.Plekhanov Russian University of Economics,Moscow,Russia;3.Emanuel Institute of Biochemical Physics,Russian Academy of Sciences,Moscow,Russia |
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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. |
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