| HNBP和PYX两种耐热含能材料结晶形貌的理论研究 |
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| 引用本文： | 陈芳,周涛,王玉良,覃晓丹,邓洋,孙鑫科,刘思佳,崔心远,李磊.HNBP和PYX两种耐热含能材料结晶形貌的理论研究[J].原子与分子物理学报,2020,37(3):361-365. |
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| 作者姓名： | 陈芳 周涛 王玉良 覃晓丹 邓洋 孙鑫科 刘思佳 崔心远 李磊 |
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| 作者单位： | 中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院,中北大学化学工程与技术学院 |
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| 基金项目： | 山西省自然科学基金 (201801D221035)；中北大学2018年校科研基金（XJJ201820） |
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| 摘 要： | 本文应用分子动力学模拟方法(MD),采用附着能模型预测了2,2′,4,4′,6,6′-六硝基二联苯(HNBP)和2,6-二苦胺基-3,5-二硝基吡啶(PYX)两种耐热含能材料的真空形貌,计算了二甲基亚砜(DMSO)溶剂作用下两种耐热含能材料的晶面层与溶剂层的相互作用能,修正了附着能,预测了DMSO溶剂作用于HNBP和PYX的晶体形貌.计算结果表明, HNBP晶体真空形貌的主要晶面为(0 0 1)、(0 1 0)、(0 1-1)、(1-1 0)和(1 0 0), PYX晶体真空形貌的主要晶面为(0 1 1)、(1 0 1)、(1 1 0)和(0 2 0). DMSO溶剂与两种耐热含能材料各个晶面都呈吸引作用. DMSO溶剂作用后所预测的HNBP晶体形貌为扁平长方体,纵横比为2.397. DMSO溶剂作用后所预测的PYX晶体形貌为棱柱状,纵横比为1.838.
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| 关 键 词： | 晶体形貌 分子动力学 HNPB PYX DMSO |
| 收稿时间： | 2019/8/14 0:00:00 |
| 修稿时间： | 2019/9/11 0:00:00 |
Theoretical study on the crystal morphologies of HNBP and PYX |
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| Chen Fang,Zhou Tao,Wang Yu-Liang,Qin Xiao-Dan,Deng Yang,Sun Xin-Ke,Liu Si-Ji,Cui Xin-Yuan and Li Lei.Theoretical study on the crystal morphologies of HNBP and PYX[J].Journal of Atomic and Molecular Physics,2020,37(3):361-365. |
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| Authors: | Chen Fang Zhou Tao Wang Yu-Liang Qin Xiao-Dan Deng Yang Sun Xin-Ke Liu Si-Ji Cui Xin-Yuan and Li Lei |
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| Institution: | School of Chemical Engineering and Technology, North University of China, Taiyuan 030051,School of Chemical Engineering and Technology, North University of China, Taiyuan 030051,School of Chemical Engineering and Technology, North University of China, Taiyuan 030051,School of Chemical Engineering and Technology, North University of China, Taiyuan 030051,School of Chemical Engineering and Technology, North University of China, Taiyuan 030051,School of Chemical Engineering and Technology, North University of China, Taiyuan 030051,School of Chemical Engineering and Technology, North University of China, Taiyuan 030051 and School of Chemical Engineering and Technology, North University of China, Taiyuan 030051 |
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| Abstract: | Molecular dynamics simulation (MD) and attachment energy model were used to predict the vacuum morphologies of 2,2'',4,4'',6,6''-hexanitrobiphenyl(HNBP) and 2,6-bis(picrylamino)-3,5-dinitropyridine(PYX). The interaction energies between crystal plane layer of two heat-resistant energy-containing materials and dimethyl sulfoxide (DMSO) solvent layer were calculated. In addition, the attachment energies were modified and the crystal morphologies of HNBP and PYX under DMSO solvent were predicted. The results show that the main crystal surfaces of HNBP crystal vacuum morphology are (0 0 1), (0 1 0), (0 1 -1), (1 -1 0) and (1 0 0), and the main crystal surfaces of PYX crystal vacuum morphology are (0 1 1), (1 0 1), (1 1 0) and (0 2 0). The crystalline surfaces of the two heat-resistant energy-containing materials are attractive to DMSO solvent. The HNBP crystal morphology predicted under the action of DMSO solvent is flat cuboid, and the aspect ratio is 2.397. The PYX crystal morphology predicted under the action of DMSO solvent is prismatic, and the aspect ratio is 1.838. |
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| Keywords: | Crystal morphology Molecular dynamics HNBP PYX DMSO |
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