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

Abstract

To obtain the ε-CL-20 → γ-CL-20 transition mechanism and thus know the critical temperature for maintaining the ε-phase of CL-20 coated with different polymers, the interface interactions of ε-CL-20 and polymers were studied by theoretical and experimental methods. The binding energy and cohesive energy density between ε-CL-20 and polymers were calculated by molecular dynamics simulation, and the surface tension and the tension-related components of various polymers were determined by surface contact, adhesion and wetting theories. Moreover, the interface parameters of ε-CL-20/polymers were also calculated. The effects of different polymers on the polymorphic transformation of ε-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 ε-CL-20/polymers, the method to prevent polymorphic transformation of ε-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 ε-CL-20 based formulas, and choosing appropriate analysis methods.