New theoretically predicted RDX‐ and β‐HMX‐based high‐energy‐density molecules

Jeong Keunhong

摘要

Abstract > Theoretically new high‐energy‐density materials (HEDM) in which the hydrogens on RDX and β‐HMX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine and octahydro‐1,3,5,7‐tetranitro‐1,3,5,7‐tetrazocine, respectively) were sequentially replaced by (N?NO <sub>2</sub> ) x functional groups were designed and evaluated using density functional theory calculations in combination with the Kamlet–Jacobs equations and an atoms‐in‐molecules (AIM) analysis. Improved detonation properties and reduced sensitivity compared to RDX and β‐HMX were predicted. Interestingly, the RDX and β‐HMX derivatives having one attached N?NO <sub>2</sub> group [RDX‐(NNO <sub>2</sub> )1 and HMX‐(NNO <sub>2</sub> )1] showed excellent detonation properties (detonation velocities: 9.529 and 9.575 km·s ?1 , and detonation pressures: 40.818 and 41.570 GPa, respectively), which were superior to the parent compounds. Sensitivity estimations obtained by calculating impact sensitivities and HOMO‐LUMO gaps indicated that RDX‐(NNO <sub>2</sub> )1 and HMX‐(NNO <sub>2</sub> )1 were less stable than RDX and HMX but more stable than any of the other derivatives. This method of sequential NNO <sub>2</sub> group attachment on conventional HEDMs offers a firm basis for further studies on the design of new explosives. Furthermore, the newly found structures may be promising candidates for better HEDMs. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>抽象</标题> >理论上新的高能密度材料（HEDM），其中RDX和β-HMX上的氢（六核 - 1， 3,5-三硝基-1,3,5-三嗪和八氮氧二嗪和八烷基-1,3,5,7-四氮杂胺分别依次取代（n？no <sub> 2使用密度泛函理论计算与Kamlet-Jacobs方程和分子原子分析组合设计和评估和评估官能团的官能团和分子分析。预测了改善与RDX和β-HMX相比的爆轰性能和降低的灵敏度。有趣的是，RDX和β-HMX衍生物具有一个连接的N·No <sub> 2 </ sub>组[RDx-（nno <sub> 2 </ sub>）1和hmx-（nno <sub> 2 </亚>）1]显示出优异的爆轰性能（爆轰速度：9.529和9.575 km·s 1 </ sup>，分别为40.818和41.570gpa，其优于母体化合物。通过计算影响敏感性和同源亮度间隙获得的敏感性估计表明RDX-（NNO <SUB> 2 </ sub>）1和HMX-（NNO <SUB> 2 </ sub>）1比RDX和HMX稳定但比任何其他衍生品更稳定。这种顺序NNO <sub> 2 </ sub>群组附件在传统的HEDMS上的依据为进一步研究了新爆炸物的进一步研究提供了坚实的基础。此外，新发现的结构可能是更好的HEDM的候选人。 </ p> </ abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第6期</span><b style="margin: 0 2px;">|</b><span>共7页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jeong Keunhong&option=202" target="_blank" rel="nofollow">Jeong Keunhong;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Department of Chemistry and Nuclear &</p> <p>WMD Protection Research CenterKorea Military AcademySeoul 01805 Republic of Korea;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=detonation property&option=203" rel="nofollow">detonation property;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=HMX&option=203" rel="nofollow">HMX;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=RDX&option=203" rel="nofollow">RDX;</a> </p> <div class="translation"> 机译：密度函数理论;爆炸性质;HMX;RDX; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755712.html">New theoretically predicted RDX‐ and β‐HMX‐based high‐energy‐density molecules</a> <b>[J]</b> . <span> <a 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<span>机译：爆炸性能和灵敏度之间的良好平衡：基于FOX-7的高能量密度材料（HEDM）的分子结构和性能研究</span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-degree-foreign_mphd_thesis/02061394138.html">Biological treatment of 2,4,6-trinitrotoluene (TNT), hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), and octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX), and the hydrolysates of RDX and HMX.</a> <b>[D] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Reinhart, George Albetz, III.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Reinhart, George Albetz, III. </a> <span>2001</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：2,4,6-三硝基甲苯（TNT），六氢-1,3,5-三硝基-1,3,5-三嗪（RDX）和八氢-1,3,5,7-四硝基-1的生物处理， 3,5,7-四唑嗪（HMX），以及RDX和HMX的水解产物。</span> </p> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" 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L.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Maienschein, J. L.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wardell, J. F.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Wardell, J. F.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Weese, R. K.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Weese, R. K. </a> <span>2002</span> </span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：理解和预测基于HmX和RDX的炸药的热爆炸暴力：材料特性和反应暴力的实验测量</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_china-sciencepaper_thesis/0201255799780.html">圆筒试验RDX/HMX基含铝炸药做功能力研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=柳雯&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 柳雯</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王钢&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王钢</a> <span> <a href="/journal-cn-16500/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国科技论文 </a> </span> <span> . 2016</span><span>,第005期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_china-sciencepaper_thesis/0201255799792.html">圆筒试验 RDX/HMX 基含铝炸药做功能力研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=柳雯&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 柳雯</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王钢&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王钢</a> <span> <a href="/journal-cn-16500/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 中国科技论文 </a> </span> <span> . 2016</span><span>,第005期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_initiators-pyrotechnics_thesis/0201226989841.html">老化对HMX/RDX基含铝炸药爆热及爆速性能的影响研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=黄亚峰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 黄亚峰</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵省向&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,赵省向</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李文祥&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,李文祥</a> <span> <a href="/journal-cn-8322/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 火工品 </a> </span> <span> . 2013</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_chinese-journal-energetic-materials_thesis/0201270921024.html">RDX杂质对HMX性能影响的分子动力学研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=苗爽&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 苗爽</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张雷&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,张雷</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王涛&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王涛</a> <span> <a href="/journal-cn-8325/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 含能材料 </a> </span> <span> . 2018</span><span>,第010期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_chemical-journal-chinese-universities_thesis/0201231564370.html">不同温度下HMX和RDX晶体的感度判别和力学性能预估——分子动力学比较研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘冬梅&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘冬梅</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=赵丽&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,赵丽</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=肖继军&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,肖继军</a> <span> <a href="/journal-cn-10958/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 高等学校化学学报 </a> </span> <span> . 2013</span><span>,第011期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-62086_thesis/020222848628.html">RDX/HMX晶体力学性能的分子动力学模拟及其撞击加载响应</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=GUO Xin&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . GUO Xin</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=郭昕&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,郭昕</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QI Xiao-Fei&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,QI Xiao-Fei</a> <span> <a href="/conference-cn-62086/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 2012年火炸药技术学术研讨会 </a> <span> <span> . 2012</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020313017314.html">纳米RDX和HMX在TNT基熔铸炸药中的应用基础研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=乔羽&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 乔羽</a> <span> . 2016</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/061202005793.html">一种包覆RDX和HMX的方法及其包覆材料</a> <b>[P]</b> . <span> 中国专利： CN103641670B </span> <span> . 2016.04.20</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120107392098.html">紫外分光光谱同时测定PBX炸药中HMX,RDX和TNT含量的方法</a> <b>[P]</b> . <span> 中国专利： CN104897595A </span> <span> . 2015-09-09</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130486482965.html">PROCESS FOR THE SEPARATION OF HMX FROM MIXTURES COMPRISING RDX AND HMX</a> <b>[P]</b> . <span> 外国专利：  US3676425A </span> <span> . 1972-07-11</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：从包含RDX和HMX的混合物中分离HMX的过程 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130418018166.html">Method for separation of HMX and RDX</a> <b>[P]</b> . <span> 外国专利：  US8759514B2 </span> <span> . 2014-06-24</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：HMX和RDX的分离方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130421915141.html">METHOD FOR SEPARATION OF HMX AND RDX</a> <b>[P]</b> . <span> 外国专利：  KR101164790B1 </span> <span> . 2012-07-16</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译：分离HMX和RDX的方法 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div 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