[1]范晓薇,居学海,郭 翔,等.丁基硝酸酯乙基硝胺与高分子粘结剂混合体系的相互作用[J].南京理工大学学报(自然科学版),2009,(02):262-266.
 FAN Xiao-wei,JU Xue-hai,GUO Xiang,et al.Interaction Between Bu-NENA and Polymer Binders[J].Journal of Nanjing University of Science and Technology,2009,(02):262-266.
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丁基硝酸酯乙基硝胺与高分子粘结剂混合体系的相互作用
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《南京理工大学学报》(自然科学版)[ISSN:1005-9830/CN:32-1397/N]

卷:
期数:
2009年02期
页码:
262-266
栏目:
出版日期:
2009-04-30

文章信息/Info

Title:
Interaction Between Bu-NENA and Polymer Binders
作者:
范晓薇1 居学海1 郭 翔2 肖鹤鸣1
1. 南京理工大学化工学院, 江苏南京210094; 2. 中国航天科技集团公司四院四十二所, 湖北襄樊441003
Author(s):
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
关键词:
丁基硝酸酯乙基硝胺 高分子粘结剂 分子间相互作用 结合能 分子轨道理论PM3法
Keywords:
butyl nitroxyethylnitramine polyethylene glycol polymer binders intermolecular interaction binding energy molecular orbital theory-PM3
分类号:
O631.3
摘要:
运用半经验分子轨道理论PM3方法计算丁基硝酸酯乙基硝胺与高分子粘结剂:聚乙二醇(PEG),端羟基聚丁二烯,缩水甘油叠氮基聚醚,3-叠氮甲基-3-甲基环氧丁烷聚合物和3,3-双(叠氮甲基)环氧丁烷聚合物的混合模型体系(高分子链节数n=1,2,3,4),求得稳定几何构型。由色散能校正电子相关近似地求得其相互作用能ΔE。除PEG外,当n值增大时,混合体系的相互作用能趋于减小。混合体系中,2个子体系原子之间的最短距离为0.250~0.320 nm。
Abstract:
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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备注/Memo

备注/Memo:
基金项目: 国家/ 9730项目( 61337)
作者简介: 范晓薇( 1978- ) , 女, 博士生, 主要研究方向: 应用量子化学, E-ma il:we isongdou@ 163. com; 通讯作者: 居学海( 1963- ) , 男, 教授, 博士生导师, 主要研究方向: 应用量子化学和分子模拟, E-m ail:xhju@ ma il.njust. edu. cn。
更新日期/Last Update: 2012-11-19