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Regulating the spherulitic evolution of 3-nitro-1,2,4-triazol-5-one via controlled supersaturation in cooling crystallization: growth mechanism and morphological consequences
CrystEngComm ( IF 2.6 ) Pub Date : 2024-02-12 , DOI: 10.1039/d3ce00963g Shuyue Miao 1, 2 , Fangbao Jiao 2 , Ying Wang 2 , Qi Zhang 2 , Suming Jing 2 , Hongzhen Li 2 , Xin Zhou 2
CrystEngComm ( IF 2.6 ) Pub Date : 2024-02-12 , DOI: 10.1039/d3ce00963g Shuyue Miao 1, 2 , Fangbao Jiao 2 , Ying Wang 2 , Qi Zhang 2 , Suming Jing 2 , Hongzhen Li 2 , Xin Zhou 2
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Compared with jagged and rod-like raw products, the spherulitic 3-nitro-1,2,4-triazol-5-one (NTO) crystalline powder is generally superior in the formulation. However, the growth mechanism and corresponding influential factors for NTO spherulites remain to be deeply explored. Herein, the morphological evolutions of NTO crystals in alcohol solvents under a range of maximum supersaturation (Smax) are systematically investigated. It was found that differences in solvent-crystal interface interactions determine the primary morphology of the growing crystals while the magnitude of Smax determines the subsequent polycrystalline evolution. The cooling rate, initial concentration and stirring rate all could affect the crystal morphology by changing the Smax. It is demonstrated that there exists a critical Smax range (1.75–1.88) above which the formation of spherulites is kinetically favorable. Face indexing tests suggest that the (0 0 1) plane of NTO is mostly prone to twinning at low supersaturation, which is because that the molecular layers on the (0 0 1) surface are prone to twisting and the energy difference before and after is only 8.77 kJ mol−1. Then, the interfacial growth theory is employed to explain how a growing crystal plane develops from smooth to rough with non-crystallographic sub-individuals as the crystallization driving force increases. The change of morphology has a positive consequence in improving the safety performance of NTO crystalline powder under drop-weight impact. These findings would forward the understanding of the spherulitic crystallization process for energetic crystals.
中文翻译：
通过冷却结晶中的受控过饱和度调节 3-硝基-1,2,4-三唑-5-酮的球晶演化：生长机制和形态后果
与锯齿状、棒状原料相比，球晶状3-硝基-1,2,4-三唑-5-酮(NTO)结晶粉末在配方上总体上更优越。然而，NTO球晶的生长机制和相应的影响因素仍有待深入探讨。在此，系统地研究了在最大过饱和度（ S max ）范围内NTO晶体在醇溶剂中的形态演变。研究发现，溶剂-晶体界面相互作用的差异决定了生长晶体的主要形态，而S max的大小决定了随后的多晶演化。冷却速率、初始浓度和搅拌速率都可以通过改变S max来影响晶体形貌。结果表明，存在一个临界S max范围（1.75-1.88），高于该范围在动力学上有利于球晶的形成。面索引测试表明，NTO的(0 0 1)面在低过饱和度下最容易发生孪晶，这是因为(0 0 1)面上的分子层容易发生扭曲，前后能量差为仅8.77 kJ mol -1。然后，采用界面生长理论来解释随着结晶驱动力的增加，生长的晶面如何从光滑发展到具有非晶亚个体的粗糙。形貌的变化对于提高NTO结晶粉末在落锤冲击下的安全性能具有积极的影响。这些发现将促进对高能晶体球晶结晶过程的理解。
更新日期：2024-02-12
中文翻译：
通过冷却结晶中的受控过饱和度调节 3-硝基-1,2,4-三唑-5-酮的球晶演化：生长机制和形态后果
与锯齿状、棒状原料相比，球晶状3-硝基-1,2,4-三唑-5-酮(NTO)结晶粉末在配方上总体上更优越。然而，NTO球晶的生长机制和相应的影响因素仍有待深入探讨。在此，系统地研究了在最大过饱和度（ S max ）范围内NTO晶体在醇溶剂中的形态演变。研究发现，溶剂-晶体界面相互作用的差异决定了生长晶体的主要形态，而S max的大小决定了随后的多晶演化。冷却速率、初始浓度和搅拌速率都可以通过改变S max来影响晶体形貌。结果表明，存在一个临界S max范围（1.75-1.88），高于该范围在动力学上有利于球晶的形成。面索引测试表明，NTO的(0 0 1)面在低过饱和度下最容易发生孪晶，这是因为(0 0 1)面上的分子层容易发生扭曲，前后能量差为仅8.77 kJ mol -1。然后，采用界面生长理论来解释随着结晶驱动力的增加，生长的晶面如何从光滑发展到具有非晶亚个体的粗糙。形貌的变化对于提高NTO结晶粉末在落锤冲击下的安全性能具有积极的影响。这些发现将促进对高能晶体球晶结晶过程的理解。
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