{"title":"CL‐20/DNDA5共晶结构的理论计算及MD模拟","authors":"Shutao Wang, Y. Hao, Shuhong Ba, Fei Wang","doi":"10.1002/crat.202100107","DOIUrl":null,"url":null,"abstract":"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.","PeriodicalId":10797,"journal":{"name":"Crystal Research and Technology","volume":null,"pages":null},"PeriodicalIF":1.5000,"publicationDate":"2021-09-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":"{\"title\":\"Theoretical Calculation into the Structures and MD Simulation of CL‐20/DNDA5 Cocrystal\",\"authors\":\"Shutao Wang, Y. Hao, Shuhong Ba, Fei Wang\",\"doi\":\"10.1002/crat.202100107\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"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.\",\"PeriodicalId\":10797,\"journal\":{\"name\":\"Crystal Research and Technology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.5000,\"publicationDate\":\"2021-09-07\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Crystal Research and Technology\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://doi.org/10.1002/crat.202100107\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CRYSTALLOGRAPHY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Crystal Research and Technology","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1002/crat.202100107","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CRYSTALLOGRAPHY","Score":null,"Total":0}
Theoretical Calculation into the Structures and MD Simulation of CL‐20/DNDA5 Cocrystal
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.
期刊介绍:
The journal Crystal Research and Technology is a pure online Journal (since 2012).
Crystal Research and Technology is an international journal examining all aspects of research within experimental, industrial, and theoretical crystallography. The journal covers the relevant aspects of
-crystal growth techniques and phenomena (including bulk growth, thin films)
-modern crystalline materials (e.g. smart materials, nanocrystals, quasicrystals, liquid crystals)
-industrial crystallisation
-application of crystals in materials science, electronics, data storage, and optics
-experimental, simulation and theoretical studies of the structural properties of crystals
-crystallographic computing