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Deciphering Solvent Effect on Crystal Growth of Energetic Materials for Accurate Morphology Prediction
Crystal Growth & Design ( IF 3.8 ) Pub Date : 2020-01-22 , DOI: 10.1021/acs.cgd.9b01572
Yingzhe Liu 1 , Tao Yu 1 , Weipeng Lai 1 , Yiding Ma 1 , Yilin Cao 1 , Ning Liu 1 , Zhongxue Ge 1 , Fengqi Zhao 2
Affiliation  

A new strategy for the accurate morphology prediction of energetic material crystals was proposed in the theoretical framework of the attachment energy model; namely, the “averaged” attachment energies are replaced by the binding energies at the adsorption sites that were found by computational simulations to be the crucial factor to determine the crystal growth rate.

中文翻译:

破译溶剂对含能材料晶体生长的影响,用于准确的形态预测

在附着能模型的理论框架下,提出了一种高能材料晶体的精确形貌预测的新策略。就是说,“平均”附着能被吸附位处的结合能所取代,结合能通过计算模拟被发现是决定晶体生长速率的关键因素。
更新日期:2020-01-23
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