A study of Solvent and Antisolvent Influence on the Crystal Morphology of ϵ‐CL‐20 by a Modified Attachment Energy Model,Propellants, Explosives, Pyrotechnics

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A study of Solvent and Antisolvent Influence on the Crystal Morphology of ϵ‐CL‐20 by a Modified Attachment Energy Model
Propellants, Explosives, Pyrotechnics ( IF 1.7 ) Pub Date : 2020-04-03 , DOI: 10.1002/prep.201900386
Li Zhao ₁ , Jing Li ₂ , Jinxuan He ₃ , Peicheng Luo ₁ , Liangwei Shi ₄ , Junhong Zhou ₄ , Aimin Pang ₃

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In this work the dominant crystal faces of ϵ‐CL‐20 in vacuum was firstly obtained as (011), (10‐1), (110), (11‐1), (002), (101), (021) by the attachment energy (AE) model. Then the modified AE (MAE) model was used to predict the crystal morphologies of ϵ‐CL‐20 in five pure solvents including ethyl acetate (EA), acetone, acetonitrile, cyclohexane and methanol, and five solvent mixtures of EA/chloroform, EA/dichloromethane, EA/n‐heptane, EA/cyclohexane and EA/1‐propyl alcohol. Results demonstrate that different types of solvent and antisolvent can produce different dominant faces and the corresponding face area, consequently, affecting the crystal morphology. The effect of the volume ratio of the antisolvent to the solvent on the crystal morphologies was further investigated. Finally, the radial distribution function (RDF) of the interfacial model was used to analyze the adsorption behaviors of the solvent molecules on the CL‐20 surfaces.

中文翻译：

修正附着能模型研究溶剂和反溶剂对ϵ-CL-20晶体形态的影响

在这项工作中，vacuum-CL-20在真空中的主要晶面首先被获得为（011），（10-1），（110），（11-1），（002），（101），（021）通过附着能（AE）模型。然后使用改进的AE（MAE）模型预测ϵ-CL-20在五种纯溶剂中的晶体形态，包括乙酸乙酯（EA），丙酮，乙腈，环己烷和甲醇，以及EA /氯仿，EA的五种溶剂混合物/二氯甲烷，EA /正庚烷，EA /环己烷和EA / 1-丙醇。结果表明，不同类型的溶剂和反溶剂可产生不同的主晶面和相应的晶面面积，从而影响晶体形态。进一步研究了反溶剂与溶剂的体积比对晶体形态的影响。最后，

更新日期：2020-04-03

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