The influence of solution chemistry on the morphology of ammonium dinitramide crystals
The influence of solution chemistry on the morphology of ammonium dinitramide crystals
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溶液化学对二硝酰胺铵晶体形貌的影响
DOI：
10.1007/s10853-015-9040-y
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发表时间：
2015-07-01
影响因子：
4.5
通讯作者：
Yang, Rongjie
中科院分区：
文献类型：
--
作者：
Lan, Yanhua;Zhai, Jinxian;Yang, Rongjie
采用实验和分子动力学模拟相结合的方法研究了溶液对二硝酰胺铵 (ADN) 晶体形态的影响。扫描电子显微镜显示，从丙酮、丙醇、二甲基亚砜 (DMSO) 和乙醇中重结晶的 ADN 呈现出层状结构，与异丙醇/NaF 获得的多面体结构形成鲜明对比。 X射线衍射分析表明，ADN晶体主要由6个晶面（010、011、110、100、121、031）组成，丙酮、丙醇、DMSO和乙醇导致晶体以（100）面生长为主。分子动力学模拟表明，可接近的表面和晶格能（Elatt）随晶面的不同而变化。溶液和晶面之间的相互作用能 (Eint) 取决于晶面和溶液成分，附着能 (Eatt) 也是如此。晶面生长速率的相对标准差Rdev'顺序如下：丙酮（0.117）>丙醇（0.098）>DMSO（0.094）>乙醇（0.087）>异丙醇（0.078）>异丙醇/NaF（0.073）。较大的 Rdev' 会产生层状结构，而较小的 Rdev' 会产生更均匀的生长速率，从而形成多面体晶体。
The influence of solutions on ammonium dinitramide (ADN) crystal morphology was investigated using a combined experimental and molecular dynamics simulation approach. Scanning electron microscopy showed that ADN recrystallized from acetone, propanol, dimethyl sulfoxide (DMSO), and ethanol exhibited a lamellar structure, in contrast to the polyhedron structure obtained with isopropanol/NaF. X-ray diffraction analysis revealed that ADN crystals are mainly composed of six crystal faces (010, 011, 110, 100, 121, 031), and acetone, propanol, DMSO, and ethanol result in crystals in which growth at face (100) dominated. Molecular dynamics simulations indicated that the accessible surfaces and lattice energy (Elatt) vary with the crystal faces. The interaction energy between solutions and crystal faces (Eint) was dependent on both crystal faces and solution components, as was the attachment energy (Eatt). The relative standard deviationRdev′of the growth rate of the crystal faces was ordered as follows: acetone (0.117) > propanol (0.098) > DMSO (0.094) > ethanol (0.087) > isopropanol (0.078) > isopropanol/NaF (0.073). A largerRdev′resulted in a lamellar structure, while a smallerRdev′gave more homogeneous growth rates that resulted in polyhedron crystals.