Molecular dynamics investigation of adhesion properties between CL-20/TNT co-crystal surfaces and amorphous fluoropolymers

摘要：

　　Atomistic molecular dynamics simulations were used to study the adhesion properties of amorphous fluoropolymers onto four different crystal surfaces of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexazisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) co-crystal.The fluoropolymers studied in this paper include polyvinylidene fluoride (PVDF), F2311 and F2313 which are the copolymers of vinylidene fluoride (VDF) and chlorotrifluoroethylene (CTFE) with different molar ratios.The simulation provides the properties of the bulk polymers such as densities, volumetric glass transition temperatures, and solubility parameters.It was found that all the polymers show a propensity to readily spread on the four CL-20/TNT surfaces studied and the degree of adhesion depends on the interfacial structure and the dipole-dipole interaction between the polymer and CL-20/TNT co-crystal surface.

关键词： Molecular dynamics (MD) simulation CL-20/TNT co-crystal Adhesion property Fluoropolymers

作者: Pei GAO Yun-Qin XIAO Wen-Xiu ZOU Ji-Jun XIAO

作者单位: Molecules and Materials Computation Institute, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China

会议类型: 国际会议

会议名称: 2018 International Conference on Defence Technology (2018国际防务技术会议)

会议地点: 北京

会议语种:英文

页码: 343-349

在线出版日期: 2018-10-21（万方平台首次上网日期，不代表论文的发表时间）