• 文献检索
  • 文档翻译
  • 深度研究
  • 学术资讯
  • Suppr Zotero 插件Zotero 插件
  • 邀请有礼
  • 套餐&价格
  • 历史记录
应用&插件
Suppr Zotero 插件Zotero 插件浏览器插件Mac 客户端Windows 客户端微信小程序
定价
高级版会员购买积分包购买API积分包
服务
文献检索文档翻译深度研究API 文档MCP 服务
关于我们
关于 Suppr公司介绍联系我们用户协议隐私条款
关注我们

Suppr 超能文献

核心技术专利：CN118964589B侵权必究
粤ICP备2023148730 号-1Suppr @ 2026

文献检索

告别复杂PubMed语法，用中文像聊天一样搜索，搜遍4000万医学文献。AI智能推荐，让科研检索更轻松。

立即免费搜索

文件翻译

保留排版，准确专业，支持PDF/Word/PPT等文件格式，支持 12+语言互译。

免费翻译文档

深度研究

AI帮你快速写综述，25分钟生成高质量综述，智能提取关键信息，辅助科研写作。

立即免费体验

实现高能量密度材料爆轰性能与晶体稳定性平衡的策略

Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials.

作者信息

Li Chongyang, Li Hui, Zong He-Hou, Huang Yongli, Gozin Michael, Sun Chang Q, Zhang Lei

机构信息

Key Laboratory of Low-dimensional Materials and Application Technology (Ministry of Education), School of Materials Science and Engineering, Xiangtan University, Xiangtan 411105, China; CAEP Software Center for High Performance Numerical Simulation, Beijing 100088, China.

Science and Technology on Combustion and Explosion Laboratory, Xi'an Modern Chemistry Research Institute, Xi'an 710065, China; School of Chemistry, Faculty of Exact Science, Tel Aviv University, Tel Aviv 69978, Israel.

出版信息

iScience. 2020 Mar 27;23(3):100944. doi: 10.1016/j.isci.2020.100944. Epub 2020 Feb 26.

DOI:10.1016/j.isci.2020.100944
PMID:32163898
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7066234/
Abstract

Performance-stability contradiction of high-energy-density materials (HEDMs) is a long-standing puzzle in the field of chemistry and material science. Bridging the gap that exists between detonation performance of new HEDMs and their stability remains a formidable challenge. Achieving optimal balance between the two contradictory factors is of a significant demand for deep-well oil and gas drilling, space exploration, and other civil and defense applications. Herein, supercomputers and latest quantitative computational strategies were employed and high-throughput quantum calculations were conducted for 67 reported HEDMs. Based on statistical analysis of large amounts of physico-chemical data, in-crystal interspecies interactions were identified to be the one that provokes the performance-stability contradiction of HEDMs. To design new HEDMs with both good detonation performance and high stability, the proposed systematic and comprehensive strategies must be satisfied, which could promote the development of crystal engineering of HEDMs to an era of theory-guided rational design of materials.

摘要

高能量密度材料（HEDMs）的性能-稳定性矛盾是化学和材料科学领域长期存在的难题。弥合新型高能量密度材料的爆轰性能与其稳定性之间存在的差距仍然是一项艰巨的挑战。在这两个相互矛盾的因素之间实现最佳平衡，对于深井油气钻探、太空探索以及其他民用和国防应用而言有着重大需求。在此，我们使用了超级计算机和最新的定量计算策略，对67种已报道的高能量密度材料进行了高通量量子计算。基于对大量物理化学数据的统计分析，确定晶体内物种间相互作用是引发高能量密度材料性能-稳定性矛盾的因素。为了设计出具有良好爆轰性能和高稳定性的新型高能量密度材料，必须满足所提出的系统且全面的策略，这能够将高能量密度材料的晶体工程发展推进到材料理论指导下的理性设计时代。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/9435aa14a597/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/073117d21cd9/fx1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/f89459e15e47/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/3d78ee764217/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/77d99b87380e/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/13c148630ae1/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/c986cb97d8da/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/54628f06fa4e/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/02d9b6dbe9d9/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/7bf27cdb3b1e/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/9435aa14a597/gr9.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/073117d21cd9/fx1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/f89459e15e47/gr1.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/3d78ee764217/gr2.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/77d99b87380e/gr3.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/13c148630ae1/gr4.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/c986cb97d8da/gr5.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/54628f06fa4e/gr6.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/02d9b6dbe9d9/gr7.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/7bf27cdb3b1e/gr8.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/c8c5/7066234/9435aa14a597/gr9.jpg

相似文献

1
Strategies for Achieving Balance between Detonation Performance and Crystal Stability of High-Energy-Density Materials.实现高能量密度材料爆轰性能与晶体稳定性平衡的策略
iScience. 2020 Mar 27;23(3):100944. doi: 10.1016/j.isci.2020.100944. Epub 2020 Feb 26.
2
Applying machine learning to balance performance and stability of high energy density materials.应用机器学习来平衡高能量密度材料的性能和稳定性。
iScience. 2021 Feb 26;24(3):102240. doi: 10.1016/j.isci.2021.102240. eCollection 2021 Mar 19.
3
Novel fluorine-containing energetic materials: how potential are they? A computational study of detonation performance.新型含氟高能材料：它们有多大潜力？爆轰性能的计算研究。
J Mol Model. 2023 Jul 5;29(8):228. doi: 10.1007/s00894-023-05618-0.
4
Alleviating the stability-performance contradiction of cage-like high-energy-density materials by a backbone-collapse and branch-heterolysis competition mechanism.通过主链塌陷和支链异裂竞争机制缓解笼状高能量密度材料的稳定性-性能矛盾
Phys Chem Chem Phys. 2022 Aug 17;24(32):19252-19262. doi: 10.1039/d2cp02061k.
5
Dancing with Energetic Nitrogen Atoms: Versatile N-Functionalization Strategies for N-Heterocyclic Frameworks in High Energy Density Materials.与高能氮原子共舞：高能密度材料中 N-杂环骨架的多功能 N-官能团化策略。
Acc Chem Res. 2016 Jan 19;49(1):4-16. doi: 10.1021/acs.accounts.5b00477. Epub 2015 Dec 30.
6
Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007).第二届理论与产业研讨会会议录（2007年6月12日至14日，奥地利维也纳埃尔温·薛定谔研究所）
J Phys Condens Matter. 2008 Feb 13;20(6):060301. doi: 10.1088/0953-8984/20/06/060301. Epub 2008 Jan 24.
7
Molecular Design and Property Prediction for a Series of Novel Dicyclic Cyclotrimethylene Trinitramines (RDX) Derivatized as High Energy Density Materials.一系列作为高能量密度材料衍生的新型二环三亚甲基三硝胺（RDX）的分子设计与性能预测
J Phys Chem A. 2015 Jul 23;119(29):8250-5. doi: 10.1021/acs.jpca.5b04969. Epub 2015 Jul 14.
8
Design of functionalized bridged 1,2,4-triazole -oxides as high energy density materials and their comprehensive correlations.作为高能量密度材料的功能化桥连1,2,4-三唑氧化物的设计及其综合关联
RSC Adv. 2021 Aug 11;11(44):27420-27430. doi: 10.1039/d1ra05344b. eCollection 2021 Aug 9.
9
Chemical study of fused ring tetrazine derivatives as possible high energy density materials (HEDMs).稠环四嗪衍生物作为潜在高能量密度材料（HEDMs）的化学研究。
J Mol Model. 2021 Aug 28;27(9):267. doi: 10.1007/s00894-021-04880-4.
10
Theoretical studies on the heats of formation, detonation properties, and pyrolysis mechanisms of energetic cyclic nitramines.关于含能环状硝胺的生成热、爆轰性能和热解机理的理论研究。
J Phys Chem A. 2011 Dec 1;115(47):13858-64. doi: 10.1021/jp2047536. Epub 2011 Nov 7.

引用本文的文献

1
Investigation into the Synthesis of Several TATB-Inspired Energetic Materials.几种受TATB启发的含能材料的合成研究。
ACS Omega. 2025 Jun 18;10(25):27317-27322. doi: 10.1021/acsomega.5c02783. eCollection 2025 Jul 1.
2
Recent Progress on Nitrogen-Rich Energetic Materials Based on Tetrazole Skeleton.基于四唑骨架的富氮含能材料的最新进展。
Top Curr Chem (Cham). 2023 Aug 23;381(5):25. doi: 10.1007/s41061-023-00435-8.
3
Progress of Artificial Intelligence in Drug Synthesis and Prospect of Its Application in Nitrification of Energetic Materials.

本文引用的文献

1
Molecular and Crystal Features of Thermostable Energetic Materials: Guidelines for Architecture of "Bridged" Compounds.热稳定含能材料的分子与晶体特征：“桥连”化合物结构指南
ACS Cent Sci. 2020 Jan 22;6(1):54-75. doi: 10.1021/acscentsci.9b01096. Epub 2019 Dec 27.
2
5,5'-Bis(2,4,6-trinitrophenyl)-2,2'-bi(1,3,4-oxadiazole) (TKX-55): Thermally Stable Explosive with Outstanding Properties.5,5'-双(2,4,6-三硝基苯基)-2,2'-联(1,3,4-恶二唑)(TKX-55)：具有优异性能的热稳定炸药。
Chempluschem. 2016 Apr;81(4):357-360. doi: 10.1002/cplu.201600078. Epub 2016 Mar 8.
3
A Study of the Shock Sensitivity of Energetic Single Crystals by Large-Scale Ab Initio Molecular Dynamics Simulations.
人工智能在药物合成中的进展及其在含能材料硝化中的应用前景
Molecules. 2023 Feb 16;28(4):1900. doi: 10.3390/molecules28041900.
4
Applying machine learning to balance performance and stability of high energy density materials.应用机器学习来平衡高能量密度材料的性能和稳定性。
iScience. 2021 Feb 26;24(3):102240. doi: 10.1016/j.isci.2021.102240. eCollection 2021 Mar 19.
基于大规模从头算分子动力学模拟的含能单晶冲击敏感性研究
Nanomaterials (Basel). 2019 Sep 3;9(9):1251. doi: 10.3390/nano9091251.
4
A robotic platform for flow synthesis of organic compounds informed by AI planning.基于人工智能规划的有机化合物流动合成机器人平台。
Science. 2019 Aug 9;365(6453). doi: 10.1126/science.aax1566.
5
Revealing Solid Properties of High-energy-density Molecular Cocrystals from the Cooperation of Hydrogen Bonding and Molecular Polarizability.从氢键与分子极化率的协同作用揭示高能量密度分子共晶体的固态性质
Sci Rep. 2019 Feb 4;9(1):1257. doi: 10.1038/s41598-018-37500-y.
6
Accelerating the discovery of insensitive high-energy-density materials by a materials genome approach.通过材料基因组方法加速发现非敏感高能量密度材料。
Nat Commun. 2018 Jun 22;9(1):2444. doi: 10.1038/s41467-018-04897-z.
7
Phase Transition in Octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) under Static Compression: An Application of the First-Principles Method Specialized for CHNO Solid Explosives.八氢-1,3,5,7-四硝基-1,3,5,7-四氮杂环辛烷（HMX）在静态压缩下的相变：一种专门用于CHNO固体炸药的第一性原理方法的应用
J Phys Chem B. 2016 Nov 10;120(44):11510-11522. doi: 10.1021/acs.jpcb.6b08092. Epub 2016 Oct 27.
8
Enforced Layer-by-Layer Stacking of Energetic Salts towards High-Performance Insensitive Energetic Materials.强制层状堆积高能盐以获得高性能钝感含能材料。
J Am Chem Soc. 2015 Aug 26;137(33):10532-5. doi: 10.1021/jacs.5b07852. Epub 2015 Aug 14.
9
Energetic salts with π-stacking and hydrogen-bonding interactions lead the way to future energetic materials.具有π堆积和氢键相互作用的高能盐为未来的高能材料开辟了道路。
J Am Chem Soc. 2015 Feb 4;137(4):1697-704. doi: 10.1021/ja5126275. Epub 2015 Jan 23.
10
Lead- and drug-like compounds: the rule-of-five revolution.类铅化合物和类药物化合物：五规则革命
Drug Discov Today Technol. 2004 Dec;1(4):337-41. doi: 10.1016/j.ddtec.2004.11.007.