Theoretical insight into the temperature-dependent acetonitrile (ACN) solvent effect on the diacetone diperoxide (DADP)/1,3,5-tribromo-2,4,6-trinitrobenzene (TBTNB) cocrystallization
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- 作者：Hong-fei Gaoa ; b ; Shu-hai Zhanga ; zsh93y@nuc.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Fu-de Rena ; Rui-jun Goua ; Chun-lei Wua
- 关键词：Cocrystal ; Molecular dynamics ; Temperature ; Solvent effect
- 刊名：Computational Materials Science
- 出版年：2016
- 出版时间：August 2016
- 年：2016
- 卷：121
- 期：Complete
- 页码：232-239
- 全文大小：1281 K
文摘
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Temperature-dependent DADP/TBTNB-ACN interfacial models were constructed.
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The interfacial model was studied by MD method from 298 to 358 K (10 K intervals).
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Easy miscibility of DADP and TBTNB in ACN is result of the similar solubilities.
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The best condition of forming DADP/TBTNB cocrystal in ACN solvent is near 338 K.