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作者: Qing Ma, Maoping Wen, Baohui Zheng, Chuanlan He, Hengjian Huang and Dabin Liu 文题: Intermolecular interaction and mechanical properties of energetic plasticizer MN reinforced 2,4,6-trinitrotoluene/1,3,5-trinitrohexahydro-1,3,5-triazine molten-energetic-composite (MEC) 期刊名: RSC Advances 期刊年份: 2015 卷(期),起止页码: 5, 33755-33761 数据库名称: RSC英国皇家化学会数据库 |
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king985: 金币+5, ★★★★★最佳答案 2016-09-21 13:03:38
lazy锦溪: LS-EPI+1 2016-09-21 13:24:01
感谢参与，应助指数 +1
king985: 金币+5, ★★★★★最佳答案 2016-09-21 13:03:38
lazy锦溪: LS-EPI+1 2016-09-21 13:24:01
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https://apps.webofknowledge.com/ ... age=1&doc=1 Intermolecular interaction and mechanical properties of energetic plasticizer MN reinforced 2,4,6-trinitrotoluene/1,3,5-trinitrohexahydro-1,3,5-triazine molten-energetic-composite (MEC) 作者:Ma, Q (Ma, Qing)[ 1,2 ] ; Wen, MP (Wen, Maoping)[ 1 ] ; Zheng, BH (Zheng, Baohui)[ 1 ] ; He, CL (He, Chuanlan)[ 1 ] ; Huang, HJ (Huang, Hengjian)[ 1 ] ; Liu, DB (Liu, Dabin)[ 2 ] RSC ADVANCES 卷: 5 期: 43 页: 33755-33761 DOI: 10.1039/c5ra03666f 出版年: 2015 查看期刊信息 RSC ADVANCES 出版商 ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND ISSN: 2046-2069 研究领域 Chemistry 摘要 Enhancing the mechanical properties is always an attractive challenge in the research area of energetic materials (EMs). In the present work, 1.5 wt% MN-plasticizers (mononitrotoluene compounds, a mixture of 2-nitrotoluene and 4-nitrotoluene) were applied for reinforcing a molten-energetic-composite (MEC) 2,4,6-trinitrotoluene (TNT)/1,3,5-trinitrohexahydro-1,3,5-triazine (RDX). Brazilian disk testing results show that the tensile modulus of reinforced MEC increases by 26%. In order to explore the reinforcement mechanism, quantum chemistry (QC) and molecular dynamics (MD) simulations were performed to study the structural and physical properties of the reinforced MEC. The basis set superposition error (BSSE) and the interaction energies of TNT, RDX and plasticizers were computed at the MP2/6-311++G** level. Compared with the weak interaction energy between RDX and TNT (-1.586 kJ mol(-1)), the interaction energies of reinforced MEC increase massively after incorporating MN-plasticizer. The SEM images of fractured surfaces from MECs also reveal that MNs can form layered deposits in TNT and closely surround crystalline RDX due to the presence of strong intermolecular interaction. Besides, MD simulation results further explain that the tensile modulus of (100) TNT and (100) RDX increases when introducing MN plasticizer separately, which agree with the change trends of mechanical properties from the Brazilian disk test. This work provides a new path for studying reinforced energetic composites by combining microscopy, mechanical testing and theoretical simulations. 关键词 KeyWords Plus  ENSITY-FUNCTIONAL THERMOCHEMISTRY; MOLECULAR-DYNAMICS; TENSILE-STRENGTH; CO-CRYSTAL; GRADIENT; RDX; TNT; FRACTURE; DESIGN 作者信息 通讯作者地址: Zheng, BH (通讯作者) China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China. 增强组织信息的名称 Chinese Academy of Engineering Physics 地址: [ 1 ] China Acad Engn Phys, Inst Chem Mat, Mianyang 621900, Peoples R China 增强组织信息的名称 Chinese Academy of Engineering Physics [ 2 ] Nanjing Univ Sci & Technol, Natl Key Lab So Chem & Funct Mat, Nanjing 210094, Jiangsu, Peoples R China 增强组织信息的名称 Nanjing University of Science & Technology 电子邮件地址:zhengbaohui305@163.com; huanghengjian@caep.cn 基金资助致谢 基金资助机构 授权号 NSAF Foundation of National Natural Science Foundation of China China Academy of Engineering Physics 11076002 NSFC Foundation of National Natural Science Foundation of China 11402237 51373159 查看基金资助信息关闭基金资助信息 The authors wish to express their gratitude to the NSAF Foundation of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant no. 11076002) and the NSFC Foundation of National Natural Science Foundation of China (Grant nos 11402237 and 51373159) for financial support. 出版商 ROYAL SOC CHEMISTRY, THOMAS GRAHAM HOUSE, SCIENCE PARK, MILTON RD, CAMBRIDGE CB4 0WF, CAMBS, ENGLAND 类别 / 分类 研究方向:Chemistry Web of Science 类别:Chemistry, Multidisciplinary 文献信息 文献类型:Article 语种:English 入藏号: WOS:000353167500006 ISSN: 2046-2069 其他信息 IDS 号: CG3GR Web of Science 核心合集中的 "引用的参考文献": 45 Web of Science 核心合集中的 "被引频次": 0 JCR® 类别 JCR 分区 CHEMISTRY, MULTIDISCIPLINARY Q2 数据来自第 2015 版 Journal Citation Reports® |
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