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Appl. Sci. 2017, 7(8), 770;

Using a Molecular Dynamics Simulation to Investigate Asphalt Nano-Cracking under External Loading Conditions

National Center for Materials Service Safety, University of Science and Technology Beijing, Beijing 100083, China
Joint USTB-Virginia Tech Lab on Multifunctional Materials, USTB, Beijing 100083, China, Virginia Tech, Blacksburg, VA 24061, USA
Institute of Highway Engineering, RWTH Aachen University, D52074 Aachen, Germany
Author to whom correspondence should be addressed.
Academic Editor: Zhanping You
Received: 8 June 2017 / Revised: 6 July 2017 / Accepted: 26 July 2017 / Published: 28 July 2017
(This article belongs to the Special Issue Advanced Asphalt Materials and Paving Technologies)
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Recent research shows that macro-scale cracking in asphalt binder may originate from its intrinsic defects at the nano-scale. In this paper, a molecular dynamics (MD) simulation was conducted to evaluate the nucleation of natural defects in asphalt. The asphalt microstructure was modeled using an ensemble of three different types of molecules to represent a constituent species: asphaltenes, naphthene aromatics and saturates, where the weight proportion of 20:60:20 was used to create an asphalt-like ensemble of molecules. Tension force was then applied on the molecular boundaries to study the crack initiation and propagation. It was discovered that the natural distribution of atoms at microscale would affect the intrinsic defects in asphalt and further influence crack initiation and propagation in asphalt. View Full-Text
Keywords: MD simulation; asphalt; nano-cracking; low temperature MD simulation; asphalt; nano-cracking; low temperature

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited (CC BY 4.0).
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Hou, Y.; Wang, L.; Wang, D.; Qu, X.; Wu, J. Using a Molecular Dynamics Simulation to Investigate Asphalt Nano-Cracking under External Loading Conditions. Appl. Sci. 2017, 7, 770.

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