全部 标题 作者
关键词 摘要

OALib Journal期刊
ISSN: 2333-9721
费用:99美元

查看量下载量

相关文章

更多...
-  2019 

神经网络法研究硝基含能化合物的撞击感度 Research on the Impact Sensitivity of Nitro Energetic Compounds by Neural Network

Keywords: 撞击感度,硝基含能化合物,神经网络,分子结构参数,定量结构-性质相关性

Full-Text   Cite this paper   Add to My Lib

Abstract:

为了研究硝基含能化合物的撞击感度与分子结构之间的关系,基于邻接矩阵和空间结构,计算了36个硝基含能化合物的分子连接性指数X和电性拓扑状态指数E,建立了这些分子的撞击感度(lg H50)与1X、2X、4X、5X、E13、E16和E28共7种分子结构参数的定量结构-性质相关性(QSPR)模型。将这7种分子结构参数作为神经网络法的输入神经元,采用7∶2∶1的神经网络结构,建立了预测精度较好的神经网络模型,总相关系数为0.975 5。利用该模型计算得到的撞击感度预测值与其实验值的相对平均误差为4.03%,优于多元回归模型的相对平均误差(9.57%)。预测值与实验值较吻合,表明硝基含能化合物的撞击感度与7种分子结构参数具有非线性关系

References

[1]  张虹艳,丁武.基于fisher线性判别和BP神经网络的电子鼻羊奶贮藏时间预测[J].中国食品学报,2012,12(6):166-173.DOI:10.3969/j.issn.1009-7848.2012.06.025.ZHANG H Y,DING W.Classification of fresh goat milk at different storage temperature based on electronic nose by fisher[J].Journal of Chinese Institute of Food Science and Technology,2012,12(6):166-173.DOI:10.3969/j.issn.1009-7848.2012.06.025(Ch).
[2]  GOODARZI M,FREITAS M P,GHASEMI N.QSAR studies of bioactivities of 1-(azacyclyl)-3-arylsulfonyl-1H-pyrrolo[2,3-b]pyridines as 5-HT6receptor ligands using physicochemical descriptors and MLR and ANNmodeling[J]. European Journal of Medicinal Chemistry,2010,45(9):3911-3915.DOI:10.1016/j.ejmech.2010.05.045.
[3]  钱博文,陈利平,陈网桦.基于遗传算法的人工神经网络预测多硝基化合物撞击感度[J].含能材料,2016,24(7):644-650.DOI:10.11943/j.issn.1006-9941.2016.07.004.QIAN B W,CHEN L P,CHEN W H.Prediction of impact sensitivity of polynitro compounds by artificial neural network based on the genetic algorithm[J].Chinese Journal of Energetic Materials,2016,24(7):644-650.DOI:10.11943/j.issn.1006-9941.2016.07.004(Ch).
[4]  堵锡华.用新的路径定位指数和神经网络研究多溴联苯醚理化性质[J].化工学报,2014,65(4):1169-1178.DOI:10.3969/j.issn.0438-1157.2014.04.003.DU X H.Physicochemical property of polybrominated diphenyl ethers by new path location index and neural network[J].CIESC Journal,2014,65(4):1169-1178.DOI:10.3969/j.issn.0438-1157.2014.04.003(Ch).
[5]  堵锡华,吴琼,田林,等.预测氯代芳烃对戈卑鱼毒性的理论研究[J].分子科学学报,2017,33(2):127-130.DOI:10.13563/j.cnki.jmolsci.2017.02.007.DU X H,WU Q,TIAN L,et al.Theoretical studies on toxicity prediction of chlorinated aromatic hydrocarbons to guppy[J].Journal of Molecular Science,2017,33(2):127-130.DOI:10.13563/j.cnki.jmolsci.2017.02.007(Ch).
[6]  EDWARDS J,EYBL C,JOHNSON B.Correlation between sensitivity and approximated heats of detonation of several nitroamines using quantum mechanical methods[J].International Journal of Quantum Chemistry,2004,100(5):713-719.DOI:10.1002/qua.20235.
[7]  袁方强,蔡从中,赵帅.用结构参数预测硝基类炸药的撞击感度[J].爆炸与冲击,2013,31(1):79-84.DOI:10.11883/1001-1455(2013)01-0079-06.YUAN F Q,CAI C Z,ZHAO S.Prediction of impact sensitivity of nitro energetic compounds by using structural parameters[J].Explosion and Shock Waves,2013,31(1):79-84.DOI:10.11883/1001-1455(2013)01-0079-06(Ch).
[8]  王睿,蒋军成,潘勇.脂肪族硝基含能化合物撞击感度的QSPR研究[J].南京工业大学学报(自然科学版),2011,33(3):15-21.DOI:10.3969/j.issn.1671-7627.2011.03.004.WANG R,JIANG J C,PAN Y.Impact sensitivity analysis on aliphatic nitro energetic compounds by QSPR[J].Journal of Nanjing University of Technology(Natural Science Edition),2011,33(3):15-21.DOI:10.3969/j.issn.1671-7627.2011.03.004(Ch).
[9]  段俊杰,蒋美红,王岚,等.基于化学成分的烟叶质量神经网络预测[J].西南农业学报,2012,25(1):48-53.DOI:10.3969/j.issn.1001-4829.2012.01.011.DUAN J J,JIANG M H,WANG L,et al.Prediction of tobacco quality by artificial neural network based on tobacco chemical constituents[J].Southwest China Journal of Agricultural Sciences,2012,25(1):48-53.DOI:10.3969/j.issn.1001-4829.2012.01.011(Ch).
[10]  胡黔楠,梁逸曾,王亚丽,等.直观队列命名法的基本原理及其在矩阵与拓扑指数计算中的应用[J].计算机与应用化学,2003,20(4):386-390.DOI:10.3969/j.issn.1001-4160.2003.04.020.HU Q N,LIANG Y Z,WANG Y L,et al.The basic principles of heuristic queue notation and its applications in calculation of matrix and topological index for topological graphs[J].Computers and Applied Chemistry,2003,20(4):386-390.DOI:10.3969/j.issn.1001-4160.2003.04.020(Ch).
[11]  张婷,梁逸曾,赵晨曦,等.基于分子结构预测气相色谱程序升温保留指数[J].分析化学,2006,34(11):1607-1610.DOI:10.3321/j.issn:0253-3820.2006.11.021.ZHANG T,LIANG Y Z,ZHAO C X,et al.Prediction of temperature-programmed retention indices from molecule structures[J].Chinese Journal of Analytical Chemistry,2006,34(11):1607-1610.DOI:10.3321/j.issn:0253-3820.2006.11.021(Ch).
[12]  SAIZ-URRA L,GONZALEZ M P,TEIJEIRA M.2D-autocorrelation descriptors for predicting cytotoxicity of naphthoquinone ester derivatives against oral human epidermoid carcinoma[J].Bioorganic&Medicinal Chemistry,2007,15(10):3565-3571.DOI:10.1016/j.bmc.2007.02.032.
[13]  刘海春,卢帅,冉挺,等.基于分子对接和QSAR方法预测B-RafⅡ型抑制剂活性[J].物理化学学报,2015,31(11):2191-2206.DOI:10.3866/PKU.WHXB201510134.LIU H C,LU S,RAN T,et al.Accurate activity predictions of B-Raf typeⅡinhibitors via molecular docking and QSAR methods[J].Acta Physico-Chimica Sinica,2015,31(11):2191-2206.DOI:10.3866/PKU.WHXB201510134(Ch).
[14]  王开明,程新路,唐钰,等.硝基苯酚类炸药C-NO2键中点静电势最大值与其实验撞击感度关系的研究[J].四川大学学报(工程科学版),2002,34(2):104-107.DOI:10.3969/j.issn.1009-3087.2002.02.026.WANG K M,CHENG X L,TANG Y,et al.Investigation of relationships between impact sensitivities and the maxima of electrostatic potentials at the midpoints of C-NO2 bonds in nitrophenols[J].Journal of Sichuan University(Engineering Science Edition),2002,34(2):104-107.DOI:10.3969/j.issn.1009-3087.2002.02.026(Ch).
[15]  ELBASUNEY S,ZAKY M G,RADWAN M,et al.Stabilized super-thermite colloids:A new generation of advanced highly energetic materials[J].Applied Surface Science,2017,419:328-336.DOI:10.1016/j.apsusc.2017.05.051.
[16]  HOSS D J,KNEPPER R,HOTCHKISS P J,et al.An evaluation of complementary approaches to elucidate fundamental interfacial phenomena driving adhesion of energetic materials[J].Journal of Colloid and Interface Science,2016,473:28-33.DOI:10.1016/j.jcis.2016.03.024.
[17]  胡荣祖,赵凤起,高红旭,等.二(2,2,2-三硝基乙基)硝胺的热安全性和密度泛函理论研究[J].火炸药学报,2013,36(1):9-16.DOI:10.14077/j.issn.1007-7812.2013.01.003.HU R Z,ZHAO F Q,GAO H X,et al.The thermal safety and a density functional theoretical study on bis(2,2,2-trinitroethyl)-nitramine(BTNNA)[J].Chinese Journal of Explosives and Propellants,2013,36(1):9-16.DOI:10.14077/j.issn.1007-7812.2013.01.003(Ch).
[18]  来蔚鹏,尉涛,廉鹏,等.粒度对硝胺类含能化合物撞击感度影响的理论研究[J].计算机与应用化学,2014,31(7):894-896.DOI:10.11719/com.app.chem20140729.LAI W P,YU T,LIAN P,et al.Theoretical study on effects of particle size on impact sensitivities of nitroamines energetic compounds[J].Computers and Applied Chemistry,2014,31(7):894-896.DOI:10.11719/com.app.chem20140729(Ch).
[19]  毕福强,王玉,王伯周,等.多硝甲基氧化偶氮呋咱含能衍生物爆轰与安全性能理论研究[J].含能材料,2016,24(11):1063-1069.DOI:10.11943/j.issn.1006-9941.2016.11.005.BI F Q,WANG Y,WANG B Z,et al.Theoretically study on the detonation and safety properties of energetic derivatives based on polynitromethylazoxyfurazan[J].Chinese Journal of Energetic Materials,2016,24(11):1063-1069.DOI:10.11943/j.issn.1006-9941.2016.11.005(Ch).
[20]  MURAVYEV N V,MONOGAROV K A,BRAGIN A A,et al.HP-DSC study of energetic materials.PartⅠ.Overview of pressure influence on thermal behavior[J].Thermochimica Acta,2016,631:1-7.DOI:10.1016/j.tca.2016.03.018.
[21]  DU X H,ZHUANG W C,SHI X Q,et al.Research on thermodynamic properties of polybrominated diphenylamine by neural network[J].Chinese Journal of Chemical Physics,2015,28(1):59-64.DOI:10.1063/1674-0068/28/cjcp1406109.
[22]  舒远杰,杜军良,黄奕刚,等.芳香族硝基化合物撞击感度的理论研究[J].绵阳师范学院学报,2009,28(8):1-7.DOI:10.16276/j.chki.cn51-1670/g.2009.08.001SHU Y J,DU J L,HUANG Y G,et al.A Theoretical study on the impact sensitivity of organic nitro-compounds[J].Journal of Mianyang Normal Uuniversity,2009,28(8):1-7.DOI:10.16276/j.chki.cn51-1670/g.2009.08.001(Ch).
[23]  冯长君,冯惠,李鸣建.阱基单胺氧化酶抑制剂抑制活性的定量构效关系[J].南京理工大学学报,2012,36(4):711-716.DOI:10.3969/j.issn.1005-9830.2012.04.028.FENG C J,FENG H,LI M J.Quantitative structureactivity relationship of inhibited activity of hydrazinyl monoamine oxygenase inhibitor[J].Journal of Nanjing University of Science and Technology,2012,36(4):711-716.DOI:10.3969/j.issn.1005-9830.2012.04.028(Ch).
[24]  许禄,邵学广.化学计量学方法[M].北京:科学出版社,2004:441.XU L,SHAO X G.Methods of Chemometrics[M].Beijing:Science Press,2004:441(Ch).
[25]  SWAMINATHAN S,FRUEY W,PLETCHER J,et al.Crystal structure of staphylococcal enterotoxin B,A superantigen[J].Nature,1992,359(6398):801-806.DOI:10.1038/359801a0.
[26]  KESHAVARZ M H,JAAFARI M.Investigation of the various structure parameters for predicting impact sensitivity of energetic molecules via artificial neural network[J].Propellants,Explosives,Pyrotechnics,2006,31(3):216-225.DOI:10.1002/prep.200600030.
[27]  KIM C K,CHO S G,LI J,et al.QSPR studies on impact sensitivities of high energy density molecules[J].Bulletin of the Korean Chemical Society,2011,32(12):4341-4346.DOI:https://doi.org/10.5012/bkcs.2011.32.12.4341.
[28]  堵锡华,王超.碳纳米管吸附能力的神经网络理论模型[J].环境化学,2016,35(7):1445-1451.DOI:10.7524/j.issn.0254-6108.2016.07.2016012602.DU X H,WANG C.Research on the adsorption of carbon nanotubes to aromatic compounds by neural network[J].Environmental Chemistry,2016,35(7):1445-1451.DOI:10.7524/j.issn.0254-6108.2016.07.2016012602(Ch).
[29]  WANG R,JANG J C,PAN Y.Prediction of impact sensitivity of nonheterocyclic nitroenergetic compounds using genetic algorithm and artificial neural network[J].Journal of Energetic Materials,2012,30(2):135-155.DOI:10.1080/07370652.2010.550598.

Full-Text

Contact Us

[email protected]

QQ:3279437679

WhatsApp +8615387084133