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Interaction Between Bu-NENA and Polymer Binders


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Interaction Between Bu-NENA and Polymer Binders
FAN Xiao-wei1JU Xue-hai1GUO Xiang2XIAO He-ming1
1.School of Chemical Engineering,NUST,Nanjing 210094,China;2.The 42nd Institute ofthe Fourth Academy,China Aerospace Science and Technology Corporation,Xiangfan 441003,China
butyl nitroxyethylnitramine polyethylene glycol polymer binders intermolecular interaction binding energy molecular orbital theory-PM3
Semiempirical molecular orbital theory PM3 method is used to study the supermolecular systems of butyl nitroxyethylnitramine(Bu-NENA) with polyethylene glycol(PEG),hydroyl-terminated polybutadiene,glycidyl azide polymer,poly(3-azidomethyl)-3-methyl-oxetane,poly(3,3-bis(azidomethyl)-oxetane).Geometrical structures are optimized.Binding energies,after corrections for dispersion energies,are approximately obtained.Except Bu-NENA with PEG,when the degree of polymerization n increases,the strength of the intermolecular interaction of complex systems decreases.In the complexes,the shortest intermolecular contacting distances between the two submolecules of the complexes are ca.0.250 nm to 0.320 nm.


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Last Update: 2012-11-19