摘要
运用分子模拟软件包Material Studio中的Synthia模块,在COMPASS力场下,对硝化纤维素(NC)和硝化纤维素甘油醚(NGEC)的性能进行了模拟计算,模拟数据的变化趋势与相关理论及实验吻合得较好,说明Synthia模块对本体系的定性模拟是可信的。在此基础上,对叠氮纤维素(AC)、叠氮纤维素甘油醚(ACGE)、叠氮纤维素硝酸酯(ACN)和硝化纤维素叠氮甘油醚(NCAGE)的性能进行了预测,分析了不同取代度和不同基团对系列黏合剂性能的影响。预测数据表明,ACN和NCAGE是力学性能及加工性能较好的高能黏合剂。
Performances of nitrocelluloses （NC） and nitric acid ester of cellulose glycidyl ether （NGEC） were calculated by molecular simulation in COMPASS forcefield using Synthia module of Materials Studio. The results that are in agreements with the theories and experiments indicate that molecular simulation by Synthia module is practicable in qualitative analysis of the system. Properties of azidodeoxycellulose （AC）, azidodeoxycellulose glycidyl ether （ACGE）, azidodeoxycellulose nitrate （ACN） and nitrocellulose azidonitrate glycidyl ether （NCAGE） were predicted by Synthia modules. The effects of different degree of substitution and different groups on properties of those binders were analysed. Predicting data show that ACN and NCAGE are high energetic binders with better mechanical and processing properties.
出处
《火炸药学报》
EI
CAS
CSCD
2008年第1期64-67,共4页
Chinese Journal of Explosives & Propellants
关键词
材料化学
含能黏合剂
叠氮纤维素
分子模拟
力学性能
materials science
energetic binder
azidodeoxycellulose
molecular simulation
mechanical property
