当前位置：
X-MOL 学术
›
Cryst. Res. Technol.
›
论文详情
Our official English website, www.x-mol.net, welcomes your
feedback! (Note: you will need to create a separate account there.)
Theoretical Calculation into the Structures and MD Simulation of CL-20/DNDA5 Cocrystal
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2021-09-07 , DOI: 10.1002/crat.202100107 Shutao Wang 1 , Yongping Hao 1 , Shuhong Ba 1 , Fei Wang 1
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2021-09-07 , DOI: 10.1002/crat.202100107 Shutao Wang 1 , Yongping Hao 1 , Shuhong Ba 1 , Fei Wang 1
Affiliation
|
For studying the cocrystal cell structure and molecular dynamics (MD) simulation of CL-20/DNDA5 (2,4-dinitro-2,4-dinitropentane), cocrystal construction is predicted on ten kinds of space group of crystal cell. MD simulations are performed at the temperatures of 203, 223, 253, 273, 303, and 323 K. The results show that the cell parameters belonging to P21/C are similar to those of CL-20/DNDA5 cocrystals which are prepared in the lab. With the decrease of temperature, the energy decreases by about 17.7 kcal mol–1 for every 1 K decrease on average. The radial distribution function shows that the main driving force for the formation of CL-20/DNDA5 cocrystal is mainly the hydrogen bond formed by H provided by CL-20 and O provided by DNDA5, the van der Waals force and other hydrogen bonds play an auxiliary role. The Hirshfeld surface analysis shows that the contribution of the CL-20/DNDA5 O···H to the contact point at Hirshfeld surface is 4.5% higher than that of CL-20 and the nitro of DNDA5 has the stronger electron donating ability. The morphology of cocrystal growth shows that both the simulated ideal crystal morphology and the single crystal prepared by the experiment belong to prismatic crystal.
中文翻译：
CL-20/DNDA5共晶结构的理论计算和MD模拟
为研究CL-20/DNDA5（2,4-二硝基-2,4-二硝基戊烷）的共晶胞结构和分子动力学（MD）模拟，预测了10种晶胞空间群的共晶结构。在203、223、253、273、303和 323 K 的温度下进行 MD 模拟。结果表明属于P2 1 /C的电池参数与制备的 CL-20/DNDA5 共晶的参数相似实验室。随着温度的降低，能量减少约17.7 kcal mol –1平均每减少 1 K。径向分布函数表明，CL-20/DNDA5共晶形成的主要驱动力主要是CL-20提供的H和DNDA5提供的O形成的氢键，范德华力和其他氢键起主要作用。辅助作用。Hirshfeld表面分析表明，CL-20/DNDA5 O…H对Hirshfeld表面接触点的贡献比CL-20高4.5%，DNDA5的硝基给电子能力更强。共晶生长形貌表明，模拟的理想晶体形貌和实验制备的单晶均属于棱柱形晶体。
更新日期：2021-11-16
中文翻译：
CL-20/DNDA5共晶结构的理论计算和MD模拟
为研究CL-20/DNDA5（2,4-二硝基-2,4-二硝基戊烷）的共晶胞结构和分子动力学（MD）模拟，预测了10种晶胞空间群的共晶结构。在203、223、253、273、303和 323 K 的温度下进行 MD 模拟。结果表明属于P2 1 /C的电池参数与制备的 CL-20/DNDA5 共晶的参数相似实验室。随着温度的降低，能量减少约17.7 kcal mol –1平均每减少 1 K。径向分布函数表明，CL-20/DNDA5共晶形成的主要驱动力主要是CL-20提供的H和DNDA5提供的O形成的氢键，范德华力和其他氢键起主要作用。辅助作用。Hirshfeld表面分析表明，CL-20/DNDA5 O…H对Hirshfeld表面接触点的贡献比CL-20高4.5%，DNDA5的硝基给电子能力更强。共晶生长形貌表明，模拟的理想晶体形貌和实验制备的单晶均属于棱柱形晶体。
京公网安备 11010802027423号