Interface interactions of epsilon-CL-20 and polymers: From simulation to experiment

To obtain the e-CL-20 -* y-CL-20 transition mechanism and thus know the critical temperature for maintaining the e-phase of CL-20 coated with different polymers, the interface interactions of e-CL-20 and polymers were studied by theoretical and experimental methods. The binding energy and cohesive energy density between e-CL20 and polymers were calculated by molecular dynamics simulation, and the surface tension and the tensionrelated components of various polymers were determined by surface contact, adhesion and wetting theories. Moreover, the interface parameters of e-CL-20/polymers were also calculated. The effects of different polymers on the polymorphic transformation of e-CL-20 were investigated by the in-situ X-ray diffractometer (XRD). Given these characteristic polymorphic transformation parameters, polymers could be divided into three categories. Combined with the interface parameters of e-CL-20/polymers, the method to prevent polymorphic transformation of e-CL-20 in the application process was put forward, and exhibits great potential for application in controlling the process parameters, choosing the storage conditions, developing new e-CL-20 based formulas, and choosing appropriate analysis methods.