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...
含能材料  2007 

HMX热膨胀系数的分子动力学模拟研究

Keywords: 物理化学,分子动力学(MD),环四甲撑四硝胺(HMX),力场,热膨胀系数

Full-Text   Cite this paper   Add to My Lib

Abstract:

首先通过分子动力学(MD)模拟考察了COMPASS力场对HMX的适用性。然后通过对β-HMX(4×2×3)超晶胞在常压205~385K温度范围七个不同温度的NPT系综MD模拟,计算出β-HMX晶体晶胞参数的变化,并通过线性拟合求得β-HMX晶体沿不同棱边a、b、c方向的线膨胀系数和它的体膨胀系数,结果与先前的实验和理论工作相符。

References

[1]  肖继军,张骥,杨栋,肖鹤鸣.环四甲撑四硝胺(HMX)结构和性质的DFT研究[J].化学物理学报,2002,15(1):41-45.XIAO Ji-jun,ZHANG Ji,YANG Dong,XIAO He-ming.The DFT studies on structure and property of octahydro-1,3,5,7-te3tranitro-1,3,5,7-tetrazocine[J].Chin J Chem Phys,2002,15(1):41-45.
[2]  孙国祥.高分子混合炸药[M].北京:国防工业出版社,1984.SUN Guo-xiang.Polymer Blended Explosives[M].Beijing:National Defense Industrial Press,1984.
[3]  谭惠民.高能推进剂的发展方向-NEPE推进剂[J].北京理工大学学报,1992,(12):1-7.TAN Hui-ming.Nitrate ester plasticized polyether propellant-a novel development in solid propellant[J].J Beijing Inst Tech,1992,(12):1-7.
[4]  Chang S C,Henry P B.A study of the crystal structure of β-Cyclotetramethylene Tetranitramine by neutron diffraction[J].Acta Cryst B,1970,26:1235-1240.
[5]  董海山,周芬芬.高能炸药及相关物性[M].北京:科学出版社,1989.DONGH Hai-shan,ZHOU Fen-fen.High Energy Explosives and Correlative physical properties[M].Beijing:Science Press,1989.
[6]  肖鹤鸣.高能化合物的结构和性质[M].北京:国防工业出版社,2004.XIAO He-ming.Structures and Properties of Energetic Compounds[M].Beijing:National Defense Industrial Press,2004.
[7]  姬广富,肖鹤鸣,董海山.β-HMX晶体结构及其性质的高水平计算研究[J].化学学报,2002,60(2):194-199.JI Guang-fu,XIAO He-ming,DONG Hai-shan.High level calculation on structure and properties of crystalline β-HMX[J].Acta Chimica Sinica,2002,60(2):194-199.
[8]  Herrmann M,Engel W,Eisenreich N.Thermal expansion,transitions,sensitivities and burning rates of HMX[J].Propellants,Explosives,Polytechnics,1992,17(4):190-195.
[9]  Sorescu D C,Rice B M,Thompson D L.Isothermal-isobaric molecular dynamics simulations of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane(HMX)crystals[J].J Phys Chem B,1998,102:6692-6695.
[10]  Bedrov D,Ayyagar C,Smith G D,Sewell T D,Menikoff R,Zaug J M.Molecular dynamics simulations of HMX crystals polymorphs using a flexible molecule force field[J].J Comp Mat Desi,2001,8:77-85.
[11]  SUN Hui,Rigby D.Polysiloxanes:Ab initio forcefield and structural,conformational,and thermophysical properties[J].Spectrochimica Acta,A,1997,53:1301-1323.
[12]  SUN Hui.An ab initio force-field optimized for condense-phase application-overview with details on alkanes and benzene compounds[J].J Phys Chem B,1998,102:7338-7364.
[13]  Bunte S W,SUN Hui.Molecular modeling of energetic materials:the parameterization and validation of nitrare esters in the COMPASS force field[J].J Phys Chem B,2004,104:2477-2489.
[14]  XIAO Ji-jun,FANG Guo-yong,JI Guang-fu,et al.Simulation investigations in the binding energy and mechanical properties of HMX-based polymer-bonded explosives[J].Chinese Science Bulletin,2005,50(1):21-26.
[15]  肖继军,谷成刚,方国勇,等.TATB基PBX结合能和力学性能的理论研究[J].化学学报,2005,63(6):439-444.XIAO Ji-jun,GU Cheng-gang,FANG Guo-yong,et al.Theoretical study on binding energies and mechanical properties of TATB-based PBXs[J].Acta Chimica Sinica,2005,63 (6):439-444.
[16]  XIAO Ji-jun,HUANG Yu-cheng,HU Ying-jie,et al.Molecular dynamics simulation of mechanical properties of TATB/Fluorine-polymers PBXs along different surfaces[J].Science in China Series B,Chemistry,2005,48 (6):504-510.
[17]  马秀芳,肖继军,黄辉,等.分子动力学模拟浓度和温度对TATB/PCTFE PBX 力学性能的影响[J].化学学报,2005,63(22):2037-2041.MA Xiu-fang,XIAO Ji-jun,HUANG Hui,et al.Effects of concentration and temperature on mechanical properties of TATB/PCTFE PBX by molecular dynamics simulation[J].Acta Chimica Sinica,2005,63(22):2037-2041.
[18]  MA Xiu-fang,XIAO Ji-jun,HUANG Hui,et al.Simulative calculation on mechanical property,binding energy and detonation property of TATB/fluorine-polymer PBX[J].Chinese J Chem,2006,24:473-477.
[19]  XU Xiao-juan,XIAO He-ming,XIAO Ji-jun,et al.Molecular dynamics simulation for pure ε-CL-20 and ε-CL-20-based PBXs[J].J Phys,Chem B,2006,110:7203-7207.
[20]  San D C.Discover Material Studio 3.0[CP].Accelrys Software Inc.,2004.
[21]  费业泰,赵静.材料热膨胀系数的发展与未来分析[J].中国计量学院学报,2002,13(4):259-263.FEI Ye-tai,ZHAO Jing.Analysis of the development and future tendency of material thermal expansion coefficient[J].J China Inst Metrology,2002,13(4):259-263.
[22]  QIU Ling,XIAO He-ming,ZHU Wei-hua,et al.Ab initio and molecular dynamics studies of crystalline TNAD (trans-1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin)[J].J Phys Chem B,2006,110:10651-10661.

Full-Text

Contact Us

service@oalib.com

QQ:3279437679

WhatsApp +8615387084133