TY - JOUR
T1 - Interface interactions of epsilon-CL-20 and polymers
T2 - From simulation to experiment
AU - Wu, Chengcheng
AU - Nie, Jianxin
AU - Li, Shengwei
AU - Wang, Di
AU - Guo, Xueyong
N1 - Publisher Copyright:
© 2023 Elsevier B.V.
PY - 2023/9/1
Y1 - 2023/9/1
N2 - 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.
AB - 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.
KW - A1. Interface interactions
KW - A1. Polymorphic transformation
KW - A1. Surface tension
KW - B1. ε-CL-20
UR - http://www.scopus.com/inward/record.url?scp=85163364214&partnerID=8YFLogxK
U2 - 10.1016/j.jcrysgro.2023.127287
DO - 10.1016/j.jcrysgro.2023.127287
M3 - Article
AN - SCOPUS:85163364214
SN - 0022-0248
VL - 617
JO - Journal of Crystal Growth
JF - Journal of Crystal Growth
M1 - 127287
ER -