统一动力学三维分区模型预测含能材料的晶体生长OA北大核心CSTPCD

In order to describe the characteristics of the crystal morphologies of hexogen(RDX),octogen(HMX),and hexani-trostilbene(HNS),the unified kinetic three-dimensional partitioning method was used to simulate the real-time growth morphol-ogies of these three energetic material crystals.The influence of crystal growth conditions on crystal morphology and the topolo-gy of crystal face were studied.The research results show that the predicted crystal shape of RDX is rhombus-like,with the main crystal faces being(0 1 0),(1 0 0),and(1 1 0).The crystal morphology of HMX exhibits a columnar shape,with the main crys-tal faces including(0 1 1),(0 1 0),and(1 1-1).The crystal morphology of HNS has a flake-like shape,with the(1 0 0)face having the largest exposed area.The predicted crystal morphologies of energetic materials are consistent with experimental results.When RDX,HMX,and HNS crystals exhibit 2D nucleation and growth modes,a higher driving force(Δμ=418.59 kJ·mol-1)causes the molecular layers of the crystal to continuously stack,resulting in layered growth.When the temperature is low,growth units first attach to the crystal faces in the platform area,gradually forming"island-like"agglomerations,followed by epi-taxial growth.When the crystal face is sufficiently large,multiple"island-like"structures of different sizes may appear,gradually merging over time.At lower driving force(Δμ=27.21 kJ·mol-1),HNS crystals exhibit spiral dislocation growth,where the(1 0 0)crystal face triggers lamellar growth through a spiral axis,resulting in"terraced"crystal face.Adsorption ability analysis reveals that the kink sites and step surfaces of the helix have strong adsorption ability,while the sites on the face have weak ad-sorption ability.