Matches in SemOpenAlex for { <https://semopenalex.org/work/W2754444257> ?p ?o ?g. }
Showing items 1 to 52 of
52
with 100 items per page.
- W2754444257 abstract "为了对比六硝基六氮杂异戊兹烷（CL-20）/环四亚甲基四硝铵（HMX）炸药分子间的无规作用及共晶作用，基于密度泛函理论（DFT），在B3LYP方法上使用6-311++G（d，p）基组优化得到了4种CL-20/HMX无规构型（Ⅰ、Ⅱ、Ⅲ和Ⅳ），对4种无规构型的几何结构、静电势、能量及电子密度拓扑进行了分析；利用分子动力学方法计算了共晶结构中H原子和O原子的径向分布函数；计算了不同摩尔比CL-20/HMX共晶的密度及爆速。结果表明，4种CL-20/HMX的无规构型存在氢键相互作用，氢键键长在0.274 2~0.296 4 nm之间；4种无规构型的稳定性排序为：Ⅳ > Ⅲ > Ⅱ > Ⅰ，构型的稳定性主要取决于氢键的数量和键长；4种无规构型在键临界点BCP处的电子密度ρ（r）大小排序为：Ⅳ > Ⅲ > Ⅱ > Ⅰ，CL-20和HMX分子之间不仅存在H…O以及H…N形式的氢键相互作用，还存在N…O和C…O形式的范德华作用；共晶结构中CL-20与HMX的相互作用主要有氢键和强范德华力，氢键键长为0.22 nm；CL-20/HMX共晶（摩尔比2：1）的理论密度为2.003 g/cm3，理论爆速为9 608 m/s。" @default.
- W2754444257 created "2017-09-25" @default.
- W2754444257 creator A5002814909 @default.
- W2754444257 creator A5006190349 @default.
- W2754444257 creator A5010642871 @default.
- W2754444257 creator A5026939162 @default.
- W2754444257 creator A5040834834 @default.
- W2754444257 creator A5042985389 @default.
- W2754444257 creator A5046195007 @default.
- W2754444257 creator A5052526119 @default.
- W2754444257 creator A5053658332 @default.
- W2754444257 creator A5056162826 @default.
- W2754444257 creator A5057251397 @default.
- W2754444257 creator A5078941859 @default.
- W2754444257 creator A5082765694 @default.
- W2754444257 creator A5089368798 @default.
- W2754444257 creator A5089640258 @default.
- W2754444257 creator A5089934062 @default.
- W2754444257 date "2017-08-25" @default.
- W2754444257 modified "2023-10-18" @default.
- W2754444257 title "CL-20/HMX无规作用及共晶作用的理论计算" @default.
- W2754444257 doi "https://doi.org/10.14077/j.issn.1007-7812.2017.04.009" @default.
- W2754444257 hasPublicationYear "2017" @default.
- W2754444257 type Work @default.
- W2754444257 sameAs 2754444257 @default.
- W2754444257 citedByCount "0" @default.
- W2754444257 crossrefType "journal-article" @default.
- W2754444257 hasAuthorship W2754444257A5002814909 @default.
- W2754444257 hasAuthorship W2754444257A5006190349 @default.
- W2754444257 hasAuthorship W2754444257A5010642871 @default.
- W2754444257 hasAuthorship W2754444257A5026939162 @default.
- W2754444257 hasAuthorship W2754444257A5040834834 @default.
- W2754444257 hasAuthorship W2754444257A5042985389 @default.
- W2754444257 hasAuthorship W2754444257A5046195007 @default.
- W2754444257 hasAuthorship W2754444257A5052526119 @default.
- W2754444257 hasAuthorship W2754444257A5053658332 @default.
- W2754444257 hasAuthorship W2754444257A5056162826 @default.
- W2754444257 hasAuthorship W2754444257A5057251397 @default.
- W2754444257 hasAuthorship W2754444257A5078941859 @default.
- W2754444257 hasAuthorship W2754444257A5082765694 @default.
- W2754444257 hasAuthorship W2754444257A5089368798 @default.
- W2754444257 hasAuthorship W2754444257A5089640258 @default.
- W2754444257 hasAuthorship W2754444257A5089934062 @default.
- W2754444257 hasConcept C41008148 @default.
- W2754444257 hasConceptScore W2754444257C41008148 @default.
- W2754444257 hasLocation W27544442571 @default.
- W2754444257 hasOpenAccess W2754444257 @default.
- W2754444257 hasPrimaryLocation W27544442571 @default.
- W2754444257 isParatext "false" @default.
- W2754444257 isRetracted "false" @default.
- W2754444257 magId "2754444257" @default.
- W2754444257 workType "article" @default.