{"title":"用离散傅里叶变换理论研究了TNT的不同相态","authors":"Faik Gökalp","doi":"10.33435/TCANDTC.455731","DOIUrl":null,"url":null,"abstract":"2,4,6-Trinitrotoluen (TNT) is an important aromatic organic based explosives. The computational analysis on the effect of phases (ethanol, methanol and water) is the essential to determine the sensivity of it. In our study; We investigate the stability, reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.","PeriodicalId":36025,"journal":{"name":"Turkish Computational and Theoretical Chemistry","volume":"47 1","pages":""},"PeriodicalIF":0.0000,"publicationDate":"2019-06-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"A theoretical investigation of TNT in different phases by using DFT\",\"authors\":\"Faik Gökalp\",\"doi\":\"10.33435/TCANDTC.455731\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"2,4,6-Trinitrotoluen (TNT) is an important aromatic organic based explosives. The computational analysis on the effect of phases (ethanol, methanol and water) is the essential to determine the sensivity of it. In our study; We investigate the stability, reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.\",\"PeriodicalId\":36025,\"journal\":{\"name\":\"Turkish Computational and Theoretical Chemistry\",\"volume\":\"47 1\",\"pages\":\"\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2019-06-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Turkish Computational and Theoretical Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.33435/TCANDTC.455731\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Biochemistry, Genetics and Molecular Biology\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Turkish Computational and Theoretical Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.33435/TCANDTC.455731","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Biochemistry, Genetics and Molecular Biology","Score":null,"Total":0}
A theoretical investigation of TNT in different phases by using DFT
2,4,6-Trinitrotoluen (TNT) is an important aromatic organic based explosives. The computational analysis on the effect of phases (ethanol, methanol and water) is the essential to determine the sensivity of it. In our study; We investigate the stability, reactivity of TNT in different phases by using density functional theory (DFT). The results suggest optimization approaches for TNT based on DFT methods B3LYP functional for these explosives by selecting the sensitive phase of explosive analyte.
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