Modeling percentages of cohesive and adhesive debonding in bitumen-aggregate interfaces using molecular dynamics approaches

Pengxu Chen, Xue Luo, Yangming Gao, Yuqing Zhang*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review


When an asphalt mixture cracks, adhesive debonding occurs along bitumen-mineral interfaces and cohesive debonding occurs within bitumen films. At microscale, the two debonding processes can happen simultaneously but it is unknown for their percentages. This study aims to determine the percentages for cohesive and adhesive debonding and investigate how the material and external factors can affect these percentages using molecular dynamics (MD) modeling. The pull-off simulations of bitumen-calcite interfaces were performed at different bitumen film thicknesses, pull-off velocities and temperatures. The percentages of cohesive debonding were calculated as the area ratio of the remained bitumen molecules over the total interface. Results show that the percentage of cohesive debonding increases from 29% to 65% with thicker bitumen films, and decreases from 86% to 59% with higher loading velocities. When temperature rises, the percentage of cohesive debonding increases from 61.3% to 88.2%. Quartz presents a weak adhesion to bitumen, and thus a complete (100%) adhesive debonding occurs regardless of bitumen thickness. Microcline shows a very strong adhesion to bitumen due to its high polarity. The modeled cohesive debonding percentage with different variables were verified and found consistent with the laboratory pull-off testing results available from the existing studies.

Original languageEnglish
Article number151318
JournalApplied Surface Science
Early online date17 Sept 2021
Publication statusPublished - Jan 2022

Bibliographical note

© 2021, Elsevier. Licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International

Funding: This work was supported by Ministry of Science and Technology, P. R. China, via the National Key R&D Program of China (No. 2019YFE0117600) and Zhejiang Provincial Natural Science Foundation of China (No. LZ21E080002).


  • Adhesive debonding
  • Bitumen-aggregate interface
  • Cohesive debonding
  • Molecular dynamics
  • Pull-off simulation


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