Polymer modified asphalt is widely applied in pavement engineering due to the advanced process ability and performance.However,the molecular interaction between polymer modifier and asphalt is still unclear,and lead to there is no unified conclusion on the mechanism of modified asphalt.The interaction between four polymer modifiers and asphalt molecules was investigated by molecular dynamics simulation.The index including solubility parameters,interaction energy,free volume fraction and radial distribution function of matrix asphalt and modified asphalt model to illustrate the influence of polymer on the micro-structure and properties of asphalt.The results shown that the solubility parameters of asphalt approached to polymer modifier molecules with the increase of aromatics.The presence of heteroatom in the modifier molecule could influence in attracting the asphalt.The free volume of the asphalt model tended to decrease after adding the modifier molecule,indicating that asphalt molecules aggregated together due to the addition of modifier.Meanwhile,the density and stability of asphalt were increased.
Cao Xuejuan, Su Yue, Deng Mei
. Investigation on interaction between polymer modifier and asphalt based on molecular dynamics simulation[J]. New Chemical Materials, 2021
, 49(9)
: 234
-239
.
DOI: 10.19817/j.cnki.issn 1006-3536.2021.09.051
[1] JTG F40—2004,公路沥青路面施工技术规范[S].北京:人民交通出版社,2004.
[2] 邱延峻,苏婷,郑鹏飞,等.基于分子模拟的沥青胶结料物理老化机理研究[J/OL].建筑材料报:1-11[2020-02-04].http://kns.cnki.net/kcms/detail/31.1764.tu.20190829.1813.002.html.
[3] 王岚,张乐,刘旸.基于分子动力学的胶粉改性沥青中胶粉与沥青相容性研究[J].建筑材料学报,2018,21(4):689-694.
[4] 朱建勇.沥青胶结料自愈合行为的分子动力学模拟[J].建筑材料学报,2018,21(3):433-439.
[5] Rogel E.Simulation of interactions in asphaltene aggregates[J].Energy & Fuels,2000,14(3):566-574.
[6] 苏曼曼,张洪亮,张永平,等.SBS与沥青相容性及力学性能的分子动力学模拟[J].长安大学学报(自然科学版),2017,37(3):28-32.
[7] 丁勇杰.基于分子模拟技术的沥青化学结构特征研究[D].重庆:重庆交通大学,2013.
[8] Hossain M I.Molecular-dynamics simulation approach to identifying pah release from asphalt concrete pavements due to mechanical and environmental factors[J].Pavements,2019,145(3):04019023.
[9] Sun W,Wang H.Molecular dynamics simulation of diffusion coefficients between different types of rejuvenator and aged asphalt binder[J].International Journal of Pavement Engineering,2020,20(8):966-976.
[10] Zadshir M.Investigating bio-rejuvenation mechanisms in asphalt binder via laboratory experiments and molecular dynamics simulation[J].Construction and Building Materials,2018,190(30):392-402.
[11] Li D D.Chemical compositions of improved model asphalt systems for molecular simulations[J].Fuel,2014.115:347-356.
[12] 黄世强,朱申敏,程时远.聚合物分子模拟中的力场[J].高分子材料科学与工程,1999(4):19-23.
[13] 贾士伟.SBS改性沥青的机理与前景综论[J].宁波化工,2018(4):6-8.
[14] 孙大权.SBS改性沥青相容性及其工程性质的研究[D].上海:同济大学,2003.
[15] 张书立,张敏江.SBS与SBR改性沥青改性机理对比研究[J].北方交通,2009(11):1-3.
[16] Ahmedzade P.The investigation and comparison effects of SBS and SBS with new reactive terpolymer on the rheological properties of bitumen[J].Construction and Building Materials,2013,38,285-291.
[17] 杨海霞.抚顺地区SBR改性沥青及改性沥青混合料低温抗裂性能研究[D].吉林:吉林大学,2016.
[18] 丁兰.SBR改性沥青在西藏地区路用性能研究[D].重庆:重庆交通大学,2009.
[19] Vamegh M,Ameri M,Farhad S,et al.Performance evaluation of fatigue resistance of asphalt mixtures modified by SBR/PP polymer blends and SBS[J].Construction and Building Materials,2019,209:202-214.
[20] Fan X Y,Lu W W,Lv S T,et al.Improvement of low-temperature performance of buton rock asphalt composite modified asphalt by adding styrene-butadiene rubber[J].Materials,2019,15(12):1-19.
[21] 沈化荣,吕伟民.EVA改性沥青的工艺特性与路用性能[J].石油沥青,1999(2):19-23.
[22] Zhang F,Hu C B,Zhang Y.Influence of poly(phosphoric acid) on the properties and structure of ethylene-vinyl acetate-modified bitumen[J].Applied Polymer,2018,135(29).
[23] 梁明,蒋福山,范维玉,等.PE分子结构对改性沥青黏弹性能及微观结构的影响[J].中国石油大学学报(自然科学版),2016,40(6):170-177.
[24] Heermann D W.理论物理学中的计算机模拟方法[M].秦克成,译.北京:北京大学出版社,1996:7-56.
[25] Andrea T A,Swope W C,Andersen H C.The role of long ranged forces in determining the structure and properties of liquid water[J].J Chem Phys,1983,79(4):4576-4584.
[26] Berendsen H J C,Postma J P M,van Gunsteren W F.Molecular dynamics with coupling to an external bath[J].J Chem Phys,1984,81(4):3684-3690.
[27] 张德勤.石油沥青的生产与应用[M].北京:中国石化出版社,2001:58-59.
[28] 张军.咪唑啉类缓蚀剂缓蚀机理的理论研究[D].青岛:中国石油大学,2008.
