氧原子辐射作用下PVDF/POSS纳米复合材料的腐蚀损伤模拟
Simulation of Corrosion Damage for PVDF/POSS Nanocomposites under the Action of Atomic Oxygen Radiation
摘 要
POSS材料掺杂到PVDF材料中能有效提高PVDF材料的抗氧化性能，同时不影响其高比强度和高比模量。由于实验室环境难以模拟空间环境氧原子对PVDF/POSS纳米复合材料的辐射作用，采用LLAMMPS软件模拟PVDF与PVDF/POSS两种材料在氧原子辐射作用下的腐蚀损伤行为。结果表明：POSS能有效提高材料的抗氧化性能，模拟结果合理科学，可有效指导空间环境中PVDF/POSS材料腐蚀损伤行为的研究。
氧原子
腐蚀损伤
分子动力学模拟
PVDF/POSS nanocomposite
atomic oxygen
corrosion damage
molecular dynamics simulation
Abstract
POSS doped into PVDF material can effectively improve the oxidation resistance of the PVDF without compromising its high specific strength and high specific modulus. Due to the problem that the laboratory environment was difficult to simulate the action of atomic oxygen radiation on PVDF/POSS nanocomposites in the space environment, the LLAMMPS software was used to simulate the damage behaviors of the POSS and PVDF/POSS under the action of atomic oxygen radiation. The results showed that POSS effectively improved the oxidation resistance. The simulation results were scientific and may rational, and guide the study of damage behavior of PVDF/POSS in the space environment effectively.
中图分类号 O345 DOI 10.11973/fsyfh201607014
所属栏目 试验研究
基金项目 国家自然科学基金资助项目（1110205 3）；哈尔滨市科技创新人才研究专项（2012RFQXG001)
收稿日期 2015/8/22
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备注赵连红（1988-），工程师，从事腐蚀环境航空航天材料损伤行为研究
引用该论文: ZHAO Lianhong,HE Weiping,LIU Chengchen,WANG Haowei. Simulation of Corrosion Damage for PVDF/POSS Nanocomposites under the Action of Atomic Oxygen Radiation[J]. Corrosion & Protection, 2016, 37(7): 597
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参考文献
【1】SAPOZHNIKO F A,DREMOV V V,DERBENEV I V. Molecular dynamics simulation of tatblike explosive\[C\]//Shock Compression of Condensed Matter-2007：Proceedings of the Conference of the American Physical Society Topical Group on Shock Compression of Condensed Matter.\[S.l.\]:AIP,2007:463466.
【2】HRIM A J,JENSEN N G,KOBER E M,et al. Molecular dynamics simulations of detonation instability\[J\]. Phys Rev E,2008(78):67106720.
【3】CONTROY M W,LANDERVILLE A C,OLEYNIK I I. Firstprinciples studies of hydrostatic and uniaxial compression of a new energetic materialan energetic nitrate ester\[C\]//Shock Compression of Condensed Matter 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter.\[S.l.\]:AIP,2009:482485.
【4】MAYO S L,OLAFSON B D,GODDARD W A.DREIDING: a generic force field for molecular simulations\[J\]. Journal of Physical Chemistry,1990,94(26):88978909.
【5】RAPPE A K,COLWELL K S,CASEWIT C J. Application of a universal force field to metal complexes\[J\]. Inorganic Chemistry, 1993, 32(16): 34383450.
【6】SHI Y, BRENNER D W. Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics\[J\]. The Journal of Chemical Physics, 2007, 127(13): 13451357.
【7】Shi Y F, BRENNER D W J. Jetting and detonation initiation in shock induced collapse of nanometerscale voids\[J\]. Phys Chem C,2008(112):62636273.
【8】Ma X F,ZHU W H,XIAO J J, XIAO H M. Molecular dynamics simulation of RDX and RDXbased plasticbonded explosives\[J\]. Journal of Hazardous Materials, 2009,164(2/3):10821088.
【9】BERENDSEN H J C,POSTMA J P M,VAN GUNSTEREN W F. Molecular dynamics with coupling to an external bath\[J\]. Journal of Chemical Physics,1984(81):36843690.
【10】曾凡林. POSS有机无机纳米杂化材料的力学模型与性能表征\[D\]. 哈尔滨:哈尔滨工业大学,2006.
【11】刘一志. POSS/PVDF复合材料的制备及其性能研究\[D\]. 哈尔滨:哈尔滨工业大学,2013.
【12】ADRI C T,VAN D S D,FRANCOIS L R. A reactive force field for hydrocarbons\[J\]. Phys Chem A,2001(105):93969409.
【13】RAHNAMOUN A,VANDUIN A C T. Reactive molecular dynamics simulation on the disintegration of kapton, POSS polyimide, amorphous silica, and teflon during atomic oxygen impact using the reaxff reactive forcefield method\[J\]. Phys Chem A, 2014, 118 (15): 2780278.
【2】HRIM A J,JENSEN N G,KOBER E M,et al. Molecular dynamics simulations of detonation instability\[J\]. Phys Rev E,2008(78):67106720.
【3】CONTROY M W,LANDERVILLE A C,OLEYNIK I I. Firstprinciples studies of hydrostatic and uniaxial compression of a new energetic materialan energetic nitrate ester\[C\]//Shock Compression of Condensed Matter 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter.\[S.l.\]:AIP,2009:482485.
【4】MAYO S L,OLAFSON B D,GODDARD W A.DREIDING: a generic force field for molecular simulations\[J\]. Journal of Physical Chemistry,1990,94(26):88978909.
【5】RAPPE A K,COLWELL K S,CASEWIT C J. Application of a universal force field to metal complexes\[J\]. Inorganic Chemistry, 1993, 32(16): 34383450.
【6】SHI Y, BRENNER D W. Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics\[J\]. The Journal of Chemical Physics, 2007, 127(13): 13451357.
【7】Shi Y F, BRENNER D W J. Jetting and detonation initiation in shock induced collapse of nanometerscale voids\[J\]. Phys Chem C,2008(112):62636273.
【8】Ma X F,ZHU W H,XIAO J J, XIAO H M. Molecular dynamics simulation of RDX and RDXbased plasticbonded explosives\[J\]. Journal of Hazardous Materials, 2009,164(2/3):10821088.
【9】BERENDSEN H J C,POSTMA J P M,VAN GUNSTEREN W F. Molecular dynamics with coupling to an external bath\[J\]. Journal of Chemical Physics,1984(81):36843690.
【10】曾凡林. POSS有机无机纳米杂化材料的力学模型与性能表征\[D\]. 哈尔滨:哈尔滨工业大学,2006.
【11】刘一志. POSS/PVDF复合材料的制备及其性能研究\[D\]. 哈尔滨:哈尔滨工业大学,2013.
【12】ADRI C T,VAN D S D,FRANCOIS L R. A reactive force field for hydrocarbons\[J\]. Phys Chem A,2001(105):93969409.
【13】RAHNAMOUN A,VANDUIN A C T. Reactive molecular dynamics simulation on the disintegration of kapton, POSS polyimide, amorphous silica, and teflon during atomic oxygen impact using the reaxff reactive forcefield method\[J\]. Phys Chem A, 2014, 118 (15): 2780278.
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