Molecular chain models of polyphenylene sulfide(PPS)with polymerization degrees ranging from 2 to 10 were constructed.The geometries of the models,representing various lengths of molecular chains,were optimized using ...Molecular chain models of polyphenylene sulfide(PPS)with polymerization degrees ranging from 2 to 10 were constructed.The geometries of the models,representing various lengths of molecular chains,were optimized using density functional theory.Subsequently,the activation energies and electronic properties of the reactions were computed.The findings indicated that the geometrical parameters of the PPS molecular chain model,with a polymerization degree exceeding 6,closely resemble actual PPS filters.Furthermore,the fluctuation in Mulliken charge of S atoms did not exceed 0.6%,and the variation in Mayer bond order was more consistent.The investigation revealed that the C-S bond and C-H bond are weaker links in the molecular chain,susceptible to disruption under harsh conditions.Analysis of the oxidation reaction between NO_(2)and PPS revealed the formation of a chemical bond between O atom in NO_(2)and S atom in PPS,emphasizing the influence of the electronic properties of PPS on the reaction.The activation energy for polyphenylene sulfide oxidation,with a polymerization degree greater than 6,remained constant at approximately 143 kJ·mol^(-1).Employing a molecular model of polyphenylene sulfide with a polymerization degree of 7 enhances the precision and reduces the computational workload in studying the oxidation reaction mechanism of PPS subjected to NO_(2).Selecting the appropriate length of the PPS molecular chain is crucial for investigating damage caused by flue gas components in PPS filter media and advancing filter media development further.展开更多
基金supported by the China National Key R&D Program during the 13~(th)Five-year Plan Period(2018YFC0705300)the Fundamental Research Funds for the Central Universities(2232017A-09)
文摘Molecular chain models of polyphenylene sulfide(PPS)with polymerization degrees ranging from 2 to 10 were constructed.The geometries of the models,representing various lengths of molecular chains,were optimized using density functional theory.Subsequently,the activation energies and electronic properties of the reactions were computed.The findings indicated that the geometrical parameters of the PPS molecular chain model,with a polymerization degree exceeding 6,closely resemble actual PPS filters.Furthermore,the fluctuation in Mulliken charge of S atoms did not exceed 0.6%,and the variation in Mayer bond order was more consistent.The investigation revealed that the C-S bond and C-H bond are weaker links in the molecular chain,susceptible to disruption under harsh conditions.Analysis of the oxidation reaction between NO_(2)and PPS revealed the formation of a chemical bond between O atom in NO_(2)and S atom in PPS,emphasizing the influence of the electronic properties of PPS on the reaction.The activation energy for polyphenylene sulfide oxidation,with a polymerization degree greater than 6,remained constant at approximately 143 kJ·mol^(-1).Employing a molecular model of polyphenylene sulfide with a polymerization degree of 7 enhances the precision and reduces the computational workload in studying the oxidation reaction mechanism of PPS subjected to NO_(2).Selecting the appropriate length of the PPS molecular chain is crucial for investigating damage caused by flue gas components in PPS filter media and advancing filter media development further.
