ε型CL-20包覆剂的选择研究

Research on Selection Coating Agent on ε-CL-20

结合分子动力学模拟和表面化学分析,找到适合ε型六硝基六氮杂异伍兹烷(CL-20)晶体的包覆剂.选用了Material Studio模拟软件中的Adsorption Locator模块建立了不同包覆剂在ε-CL-20主导晶面上的吸附模型;选用DCAT21动态接触角测量仪测量了ε-CL-20在有机溶剂和包覆剂溶液中的接触角和包覆剂溶液的表面张力,并计算了ε-CL-20的表面能以及与包覆剂之间的粘附功.研究表明:通过接触角和粘附功分析,氟橡胶(F2314)相对于三元乙丙橡胶(EPDM)和乙烯-醋酸乙烯共聚物(EVA)来说,更容易在ε-CL-20晶面上铺展润湿;通过分子动力学模拟可知,F2314不但能包覆于ε-CL-20的表面上,而且能较好地抑制ε-CL-20的主要晶面的生长.

Combining molecular dynamics simulations and surface chemical analysis, suitable coating agents on ε-CL-20 were found. Adsorption models of different coating agents on led crystal surface of ε-CL-20 were built by adsorption locator module of material studio. Contact angles of ε-CL-20 in organic solvents and coat- ing solution and surface tension of coating solution were measured by DCAT21 instrument. Surface energy of e-CL-20 and adhesion work between ε-CL-20 and coating agent were calculated. The research shows that in contrast with ethylene-propylene-diene monomer （EPDM） and ethylene-vinyl acetate copolymer（EVA）, flu- ororubber （F2314） is much easier to spread and wet on ε-CL-20 crystal surface by analysis of contact angle and adhesion work. F2314 can coat on ε-CL-20 surface, and also inhibit the growth of major crystal surface of ε-CL-20 by molecular dynamics simulation.