沥青胶结料自愈合行为的分子动力学模拟
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摘要
采用溶度参数作为沥青组分相容性的评价指标,验证了沥青各组分模型的合理性,通过四组分试验确定沥青组分比例后建立了沥青分子模型,并得到了沥青稳定构相.在沥青稳定构相中预设1nm的裂纹,采用分子动力学研究了沥青分子在不同温度条件下的密度、能量及均方位移变化规律.结果表明:在未达到平衡态时,沥青胶结料的密度、能量变化明显,沥青分子均方位移与时间呈非线性的关系,表明沥青分子的均方位移为非线性的次扩散过程;达到平衡态后,沥青胶结料密度和能量稳定,沥青分子扩散运动速度与时间线性相关性良好,分子扩散速度随温度提高而增加,表明采用分子模拟技术来模拟沥青分子自愈合行为是可行的.
Solubility parameter is used as an evaluation index for compatibility of asphalt components.The rationality of the model of each component of asphalt is verified.The asphalt molecular model was established after the proportion of asphalt component was determined by the four component test,and the asphalt stabilized structure was obtained.1 nm width of crack in the asphalt stable phase was preset,the variation of density,energy and mean square displacement of the asphalt molecules at different temperatures were studied by molecular dynamics simulation.The results show that before the equilibrium state,the density and energy change significantly,asphalt has sub-diffusive behavior,The mean square displacement of asphalt molecules has a nonlinear relationship with time,indicating that the mean square displacement of asphalt molecules is nonlinear secondary diffusion process,and when reaching equilibrium state,the energy and density stability,asphalt self-diffusion velocity and time have good linear correlation,the molecular diffusion rate increases with the increase of temperature,which shows that the simulation of asphalt molecular self-healing behavior is feasible using the research methods and ideas of molecular dynamic simulation.
Solubility parameter is used as an evaluation index for compatibility of asphalt components.The rationality of the model of each component of asphalt is verified.The asphalt molecular model was established after the proportion of asphalt component was determined by the four component test,and the asphalt stabilized structure was obtained.1 nm width of crack in the asphalt stable phase was preset,the variation of density,energy and mean square displacement of the asphalt molecules at different temperatures were studied by molecular dynamics simulation.The results show that before the equilibrium state,the density and energy change significantly,asphalt has sub-diffusive behavior,The mean square displacement of asphalt molecules has a nonlinear relationship with time,indicating that the mean square displacement of asphalt molecules is nonlinear secondary diffusion process,and when reaching equilibrium state,the energy and density stability,asphalt self-diffusion velocity and time have good linear correlation,the molecular diffusion rate increases with the increase of temperature,which shows that the simulation of asphalt molecular self-healing behavior is feasible using the research methods and ideas of molecular dynamic simulation.
引文
[1]BAZIN P,SAUNIER J B.Deformability,fatigue and healing properties of asphalt mixes[C]//Proceedings of the 2nd International Conference on the Structural Design of Asphalt Pavement.Ann Arbor,Michigan,USA:Intl Conf Struct Design Asphalt Pvmts,1967:438-451.
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[3]SMITH B,HESP S.Crack pinning in asphalt mastic and concrete:Regular fatigue studies[J].Transportation Research Record Journal of the Transportation Research Board,Washington DC,2000,1728(1):75-81.
[4]TRAXLER R,COOMBS C.The colloidal nature of asphalt as shown by its flow properties[J].The Journal of Physical Chemistry,2002,40(9):1133-1147.
[5]单丽岩.基于粘弹特性的沥青疲劳-流变机理研究[D].哈尔滨:哈尔滨工业大学,2010.SHAN Liyan.Fatigue&rheology mechanism of asphalt binder based on viscoelastic characteristic[D].Harbin:Harbin Institute of Technology,2010.(in Chinese)
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[7]MAZZONI G,STIMILLI A,CANESTRARI F.Self-healing capability and thixotropy of bituminous mastics[J].International Journal of Fatigue,2016,92:8-17.
[8]LEEGWATER G,SCARPAS T,ERKENS S.Direct tensile test to assess healing in asphalt[C]//Transportation Research Record Journal of the Transportation Research Board.Washingtong DC,US:National Research Council(U.S.),Transportation Research Board,National Academy of Sciences,2016,2574(2574):124-130.
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[12]SUN D,LIN T,ZHU X,et al.Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders[J].Computational Materials Science,2016(114):86-93.
[13]ZHOU X,WU S,LIU G,et al.Molecular simulations and experimental evaluation on the curing of epoxy bitumen[J].Materials and Structures,2016,49(1):1-7.
[14]XU G,WANG H.Molecular dynamics study of oxidative aging effect on asphalt binder properties[J].Fuel,2017(188):1-10.
[15]YAO H,DAI Q,YOU Z,et al.Property analysis of exfoliated graphite nanoplatelets modified asphalt model using molecular dynamics(MD)method[J].Applied Sciences,2017,7(1):988-996.
[16]董喜贵,雷群芳,俞庆森.石油沥青质的NMR测定及其模型分子推测[J].燃料化学学报,2004,32(6):668-672.DONG Xigui,LEI Qunfang,YU Qingsen.NMR determination of petroleum asphaltenes and their model molecules evaluation[J].Journal of Fuel Chemistry and Technology,2004,32(6):668-672.(in Chinese)
[17]齐邦峰,曹祖宾,陈立仁,等.紫外吸收光谱研究胜利渣油胶质、沥青质结构特性[J].石油化工高等学校学报,2001,14(3):14-17.QI Bangfeng,CAO Zubin,CHEN Liren,et al.Study on structure of resins and asphaltenes with U.V.absorption spectrum[J].Journal of Petrochemical Univeristies,2001,14(3):14-17.(in Chinese)
[18]ZHANG L Q,GREENFIELD M L.Analyzing properties of model asphalts using molecular simulation[J].Energy&Fuels,2007,21(3):1712-1716.
[19]GROENZIN H,MULLINS O C.Molecular size and structure of asphaltenes from various sources[J].Energy Fuels,2000,14(3):677-684.
[20]STORM D A,EDWARDS J C,DECANIO S J,et al.Molecular representations of ratawi and alaska north slope asphaltenes based on liquid-and solid-state NMR[J].Energy Fuels,1994,8(3):561-566.
[21]KOWALEWSKI I,VAMDEMBROUCKE M,HUC A Y,et al.Preliminary results on molecular modeling of asphaltenes using structure elucidation programs in conjunction with molecular simulation programs[J].Energy Fuels,1996,10(1):97-107.
[22]JTG E20—2011公路工程沥青及沥青混合料试验规程[S].JTG E20—2011 Standardtest methods of bitumen and bituminous mixtures for highway engineering[S].(in Chinese)
[2]BHASIN A,LITTLE D,BOMMAVARAMR,et al.A framework to quantify the effect of healing in bituminous materials using materials properties[J].Road Materials and Pavement Design,2008,9(sup1):219-242.
[3]SMITH B,HESP S.Crack pinning in asphalt mastic and concrete:Regular fatigue studies[J].Transportation Research Record Journal of the Transportation Research Board,Washington DC,2000,1728(1):75-81.
[4]TRAXLER R,COOMBS C.The colloidal nature of asphalt as shown by its flow properties[J].The Journal of Physical Chemistry,2002,40(9):1133-1147.
[5]单丽岩.基于粘弹特性的沥青疲劳-流变机理研究[D].哈尔滨:哈尔滨工业大学,2010.SHAN Liyan.Fatigue&rheology mechanism of asphalt binder based on viscoelastic characteristic[D].Harbin:Harbin Institute of Technology,2010.(in Chinese)
[6]CANESTRARI F,VIRGILI A,GRAZIANI A,et al.Modeling and assessment of self-healing and thixotropy properties for modified binders[J].International Journal of Fatigue,2015,70(1):351-360.
[7]MAZZONI G,STIMILLI A,CANESTRARI F.Self-healing capability and thixotropy of bituminous mastics[J].International Journal of Fatigue,2016,92:8-17.
[8]LEEGWATER G,SCARPAS T,ERKENS S.Direct tensile test to assess healing in asphalt[C]//Transportation Research Record Journal of the Transportation Research Board.Washingtong DC,US:National Research Council(U.S.),Transportation Research Board,National Academy of Sciences,2016,2574(2574):124-130.
[9]孟勇军,张肖宁.基于累计耗散能量比的改性沥青疲劳性能[J].华南理工大学学报(自然科学版),2012,40(2):99-103.MENG Yongjun,ZHANG Xiaoning.Fatigue performances of modified asphalts based on cumulative dissipated energy ratio[J].Journal of South China University of Technology(Natural Science),2012,40(2):99-103.(in Chinese)
[10]BOMMAVARAM R.Evaluation of healing in asphalt binders using dynamic shear rheometer and molecular modeling techniques[D].Texas,Unite State:Texas A&M University,2008.
[11]BHASIN A,BOMMAVARAM R,GREENFIELD M,et al.Use of molecular dynamics to investigate self-healing mechanisms in asphalt binders[J].Journal of Materials in Civil Engineering,2011,23(4):485-492.
[12]SUN D,LIN T,ZHU X,et al.Indices for self-healing performance assessments based on molecular dynamics simulation of asphalt binders[J].Computational Materials Science,2016(114):86-93.
[13]ZHOU X,WU S,LIU G,et al.Molecular simulations and experimental evaluation on the curing of epoxy bitumen[J].Materials and Structures,2016,49(1):1-7.
[14]XU G,WANG H.Molecular dynamics study of oxidative aging effect on asphalt binder properties[J].Fuel,2017(188):1-10.
[15]YAO H,DAI Q,YOU Z,et al.Property analysis of exfoliated graphite nanoplatelets modified asphalt model using molecular dynamics(MD)method[J].Applied Sciences,2017,7(1):988-996.
[16]董喜贵,雷群芳,俞庆森.石油沥青质的NMR测定及其模型分子推测[J].燃料化学学报,2004,32(6):668-672.DONG Xigui,LEI Qunfang,YU Qingsen.NMR determination of petroleum asphaltenes and their model molecules evaluation[J].Journal of Fuel Chemistry and Technology,2004,32(6):668-672.(in Chinese)
[17]齐邦峰,曹祖宾,陈立仁,等.紫外吸收光谱研究胜利渣油胶质、沥青质结构特性[J].石油化工高等学校学报,2001,14(3):14-17.QI Bangfeng,CAO Zubin,CHEN Liren,et al.Study on structure of resins and asphaltenes with U.V.absorption spectrum[J].Journal of Petrochemical Univeristies,2001,14(3):14-17.(in Chinese)
[18]ZHANG L Q,GREENFIELD M L.Analyzing properties of model asphalts using molecular simulation[J].Energy&Fuels,2007,21(3):1712-1716.
[19]GROENZIN H,MULLINS O C.Molecular size and structure of asphaltenes from various sources[J].Energy Fuels,2000,14(3):677-684.
[20]STORM D A,EDWARDS J C,DECANIO S J,et al.Molecular representations of ratawi and alaska north slope asphaltenes based on liquid-and solid-state NMR[J].Energy Fuels,1994,8(3):561-566.
[21]KOWALEWSKI I,VAMDEMBROUCKE M,HUC A Y,et al.Preliminary results on molecular modeling of asphaltenes using structure elucidation programs in conjunction with molecular simulation programs[J].Energy Fuels,1996,10(1):97-107.
[22]JTG E20—2011公路工程沥青及沥青混合料试验规程[S].JTG E20—2011 Standardtest methods of bitumen and bituminous mixtures for highway engineering[S].(in Chinese)