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Unraveling oxidative aging behavior of asphaltenes using ab initio molecular dynamics and static density functional theory.

  • 【作者】Hu, Dongliang,Gu, Xingyu,Lyu, Lei,Wang, Guoliang,Cui, Bingyan
  • 【作者单位】1 School of Transportation, Southeast University, Nanjing, Jiangsu 211189, China 2 National Demonstration Center for Experimental Road and Traffic Engineering Education (Southeast University), Nanjing, Jiangsu 211189, China 3 College of Engineering, Tibet University, Lhasa, Tibet 850000, China 4 School of Highway, Chang'an University, Xi'an, Shaanxi 710064, China 5 Department of Civil and Environmental Engineering, School of Engineering, Rutgers, The State University of New Jersey, New Brunswick, USA
  • 【年份】2022
  • 【卷号】Vol.318
  • 【ISSN】0950-0618
  • 【关键词】Aging mechanism AIMD simulation Antiaging Asphaltene aging DFT calculation 
  • 【摘要】 Aging behaviors of asphaltene are elaborated by AIMD simulation and static DFT study. • Asphaltene loses H and tends to isomerize and adsorb O 2 to reduce energy during aging. • Polarity and binding energy of asphaltenes rise after aging, leading to ...
  • 【文献类型】 期刊
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