니트로아민계 고에너지 물질의 결정 성장 분자 모델링

Crystal shape is one of the most important characteristics that considerably affect a thermal and mechanical sensitivity of the nitroamine high energetic materials. In the present work, the molecular modeling on the prediction of crystal shapes of RDX and HMX was carried out where the effects of solvent and supersaturation on the growth habit were identified. The crystal growth model accurately predicts the growth habit of RDX that grow in different solvents, and it is also found to describe the change in aspect ratio of HMX crystals with respect to supersaturation. Such growth models that consider the kinetics of molecules on crystal faces provide an in-depth understanding of the crystal growth for the nitroamine high energetic materials and furthermore, are expected to modify crystal shapes by optimal solvent screening and supersaturation control.