采用分子动力学方法构建了老化沥青与废食用油不同组分的分子模型,以及废食用油不同组分在老化沥青中的扩散模型。结合密度泛函理论研究了废食用油不同组分的分子极性和不同探测半径下的自由体积分数,探明了废食用油不同组分在老化沥青中扩散特性的差异。结果表明:废食用油组分中轻质油的自由体积分数比重质油大0.0012/ps以上,分子极性也低于重质油,即轻质油分子的孔穴较多,分子间相互作用相对较弱;同时发现轻质油和重质油的扩散系数均随温度升高而增大,二者的增长率分别为9.298×10-42/(ps·K)和5.365×10-42/(ps·K),即轻质油的扩散系数受温度影响更显著,表明低极性和高自由体积分数的废食用油组分在高温施工环境下更容易在老化沥青中扩散。
The molecular models of aged asphalt,different components of waste cooking oil (WCO),and the diffusion models of WCO's different components in aged asphalt were constructed based on molecular dynamics method.Combined with density functional theory,the molecular polarity and free fraction volume at different detection radii of WCO's different components were analyzed using the molecular dynamics method.Additionally,the differences in the diffusion characteristics of WCO's different components in aged asphalt were investigated.The experimental results showed that the free fraction volume of light oil in WCO's different components was at least 0.0012/ps larger than that of heavy oil,its molecular polarity was also lower than that of heavy oil,resulting in more molecular holes and weaker intermolecular interactions between the molecules in light oil.Furthermore,it was also found that the diffusion coefficients of both light and heavy oils increased with increasing temperature,with growth rates of 9.298×10-42/(ps·K) and 5.365×10-42/(ps·K),respectively.The diffusion coefficients of the lighter oils were more significantly affected by temperature,indicating that WCO components with low-polarity and high free volume fractions were more likely to diffuse in the aged asphalt under high-temperature construction environments.
[1] Chen M Z,Xiao F P,Putman B,et al.High temperature properties of rejuvenating recovered binder with rejuvenator,waste cooking and cotton seed oils[J].Construction and Building Materials.2014,59:10-16.
[2] Azahar W N A W,Jaya R P,Hainin M R,et al.Chemical modification of waste cooking oil to improve the physical and rheological properties of asphalt binder[J].Construction and Building Materials.2016,126:218-226.
[3] 闫伟科,史小特,朱月风,等.基于DCT试验和AHP的沥青混合料抗裂性能综合评价[J].河南理工大学学报(自然科学版),2021,40(1):169-176.
[4] Zhang Y R,Zhou C J,Zou P,et al.A novel WCO-MDI reactive rejuvenation method for aged SBS modified asphalt toward sustainable asphalt pavements[J].Journal of Cleaner Production,2024,434:140199.
[5] Zargar M,Ahmadinia E,Asli H,et al.Investigation of the possibility of using waste cooking oil as a rejuvenating agent for aged bitumen[J].Journal of Hazardous Materials,2012,233-234:254-258.
[6] 李梦婷,周博涵,徐初阳.地沟油的回收及再生利用现状[J].安徽化工,2019,45(4):73-74,79.
[7] 罗艳.废食用油改性沥青制备技术与性能研究综述[J].西部交通科技,2023(6):96-98,101.
[8] Xiao Y,Yan B X,Zhang X S,et al.Study the diffusion characteristics of rejuvenator oil in aged asphalt binder by image thresholding and GC-MS tracer analysis[J].Construction and Building Materials,2020,249:118782.
[9] 张军,徐宁,田英,等.基于性能演变的富油胶粉再生剂-老化沥青融合行为分析[J].河南科技,2024,42(6):874-880.
[10] 李萍,慕博博,念腾飞,等.红外光谱(FT-IR)和荧光显微镜(FM)表征再生剂在老化沥青中的扩散行为[J].材料科学与工程学报,2022,40(5):767-773,784.
[11] Shi K,Fu Z,Liu J,et al.Multiscale investigation of waste soybean oil rejuvenated asphalt binder utilising experimental methodologies and molecular dynamics simulations[J].International Journal of Pavement Engineering,2023,24(1):218961.
[12] Cong P L,Hao H J,Zhang Y H,et al.Investigation of diffusion of rejuvenator in aged asphalt[J].International Journal of Pavement Research and Technology,2016,9(4):280-288.
[13] Yan S,Dong Q,Chen X Q,et al.Performance evaluation of waste cooking oil at different stages and rejuvenation effect of aged asphalt through molecular dynamics simulations and density functional theory calculations[J].Construction and Building Materials,2022,350:128853.
[14] Majidifard H,Tabatabaee N,Buttlar W.Investigating short-term and long-term binder performance of high-RAP mixtures containing waste cooking oil[J].Traffic and Transportation Engineering (English Edition),2019,6(4):396-406.
[15] Zhao Y C,Chen M Z,Zhang X T,et al.Effect of chemical component characteristics of waste cooking oil on physicochemical properties of aging asphalt[J].Construction and Building Materials,2022,344:128236.
[16] Li D D,Greenfield M L.Chemical compositions of improved model asphalt systems for molecular simulations[J].Fuel,2014,115:347-356.
[17] Liu J Z,Yu B,Hong Q Z.Molecular dynamics simulation of distribution and adhesion of asphalt components on steel slag[J].Construction and Building Materials,2020,255:119332.
[18] 徐正宏,龚明辉,熊子佳,等.基于分子动力学模拟的环氧沥青老化机制研究[J].化工新型材料,2023,51(12):177-182.
[19] He L,Li G N,Lv S T,et al.Self-healing behavior of asphalt system based on molecular dynamics simulation[J].Construction and Building Materials,2020,254:119225.
[20] Sun D Q,Sun G Q,Zhu X Y,et al.Intrinsic temperature sensitive selfhealing character of asphalt binders based on molecular dynamics simulations[J].Fuel,2018,211:609-620.
[21] 徐宁,汪海年,陈玉,等.餐饮废油对老化沥青的微观再生效应[J].铁道科学与工程学报,2023,20(9):3406-3415.
[22] Wang J Q,Li Q,Lu Y,et al.Effect of waste-oil regenerant on diffusion and fusion behaviors of asphalt recycling using molecular dynamics simulation[J].Construction and Building Materials,2022,343:128043.
[23] 郑瑾,张琪,宋梦,等.D5中聚酯结构变化的分子模拟研究[J].郑州大学学报(工学版),2021,42(5):106-110.
[24] Zhou S.Effective electrostatic potential in polar solvent added with ionic liquid[J].Journal of Molecular Liquids.2024,397:124167.
[25] Zhu S X,Kong L Y,Peng Y,et al.Mechanisms of interface electrostatic potential induced asphalt-aggregate adhesion[J].Construction and Building Materials,2024,438:137255.
[26] 王凯.再生过程中新旧沥青融合行为及其表征研究[D].武汉:武汉理工大学,2022.
基金资助
国家自然科学基金面上项目(52178437)
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