嵌段型中性键合剂与CL-20晶面的相互作用

The Interaction between the Block Type Neutral Polymer Bonding Agent and the CL-20 Surface

为研究嵌段型中性键合剂与CL-20表面的相互作用,采用Materials studio软件对NPBA与CL-20进行分子模型构建,并使用Forcite模块对NPBA与CL-20构建界面模型进行动力学计算、径向函数分布计算以及自由体积计算。结果表明:嵌段型NPBA与CL-20之间存在近程的氢键、范德华力,以及远程的范德华力作用。嵌段型NPBA可以通过—COOCH_(2)CH_(2)OH基团与—COOCH_(3)基团之间的取代,以及改变—CN基团的数量来影响CL-20与NPBA之间的氢键作用和范德华力的大小,进而影响嵌段型NPBA与CL-20之间的相互作用。

In order to study the interaction between the block type neutral polymer bonding agent and CL-20 surface,Materials studio software was used to construct the molecular model of NPBA and CL-20,and Forcite module was used to calculate the dynamics,radial function distribution and free volume of the interface model between NPBA and CL-20.The results showed that there were short-range hydrogen bonds,van der Waals force and remote van der Waals force between block NPBA and CL-20.Moreover,the hydrogen bond and van der Waals force between CL-20 and NPBA were affected by substituting-COOCH_(2)CH_(2)OH group for-COOCH_(3) group,changing the number of-CN groups,which in turn affects the interaction between the block type neutral polymer bonding agent and CL-20 surface.