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A Coarse-Grained Mo...
A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen
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- He, Liang (författare)
- Chongqing Jiaotong Univ, Natl & Local Joint Engn Lab Traff Civil Engn Mat, Chongqing 400074, Peoples R China.,Chongqing Jiaotong University, China
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- Zhou, Zhiguang (författare)
- Chongqing Jiaotong Univ, Natl & Local Joint Engn Lab Traff Civil Engn Mat, Chongqing 400074, Peoples R China.,Chongqing Jiaotong University, China
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- Ling, Fei (författare)
- Chongqing Jiaotong Univ, Natl & Local Joint Engn Lab Traff Civil Engn Mat, Chongqing 400074, Peoples R China.,Chongqing Jiaotong University, China
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- Alexiadis, Alessio (författare)
- Univ Birmingham, Sch Chem Engn, Birmingham B15 2TT, W Midlands, England.,University of Birmingham, United Kingdom
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- Van den Bergh, Wim (författare)
- Univ Antwerp, Fac Appl Engn, Groenenborgerlaan 171, B-2020 Antwerp, Belgium.,University of Antwerp, Belgium
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- Falchetto, Augusto Cannone (författare)
- Aalto Univ, Dept Civil Engn, Espoo 02150, Finland.,Aalto University, Finland
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- Balieu, Romain (författare)
- KTH,Bro- och stålbyggnad,KTH Royal Institute of Technology, Sweden
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- Zhu, Jiqing, 1987- (författare)
- Statens väg- och transportforskningsinstitut,Väg- och banteknik, VBA,Swedish Natl Rd & Transport Res Inst VTI, S-58195 Linköping, Sweden.
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- Valentin, Jan (författare)
- Czech Tech Univ, Fac Civil Engn, Prague 16629, Czech Republic.,Czech Technical University in Prague, Czech Republic
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- Kowalski, Karol J. (författare)
- Warsaw Univ Technol, Fac Civil Engn, PL-00637 Warsaw, Poland.,Warsaw University of Technology, Poland
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- Zhang, Lei (författare)
- Harbin Inst Technol, Sch Transportat Sci & Engn, Harbin 150090, Peoples R China.,Harbin Institute of Technology, China
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Chongqing Jiaotong Univ, Natl & Local Joint Engn Lab Traff Civil Engn Mat, Chongqing 400074, Peoples R China Chongqing Jiaotong University, China (creator_code:org_t)
- 2022-10-14
- 2022
- Engelska.
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Ingår i: Applied Sciences. - : MDPI AG. - 2076-3417. ; 12:20, s. 10360-
- Relaterad länk:
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https://doi.org/10.3...
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https://vti.diva-por... (primary) (Raw object)
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https://urn.kb.se/re...
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https://doi.org/10.3...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- The longevity of asphalt pavements is a key focus of road engineering, which closely relates to the self-healing ability of bitumen. Our work aims to establish a CGMD model and matched force field for bitumen and break through the limitations of the research scale to further explore the microscopic mechanism of bitumen self-healing. In this study, a CGMD mapping scheme containing 16 kinds of beads is proposed, and the non-bond potential energy function and bond potential energy function are calculated based on all-atom simulation to construct and validate a coarse-grained model for bitumen. On this basis, a micro-crack model with a width of 36.6nm is simulated, and the variation laws of potential energy, density, diffusion coefficient, relative concentration and temperature in the process of bitumen self-healing are analyzed with the cracking rate parameter proposed to characterize the degree of bitumen crack healing. The results show that the computational size of the coarse-grained simulation is much larger than that of the all-atom, which can explain the self-healing mechanism at the molecular level. In the self-healing process, non-bonded interactions dominate the molecular movement, and differences in the decreased rate of diffusion among the components indicate that saturates and aromatics play a major role in self-healing. Meanwhile, the variations in crack rates reveal that healing time is inversely proportional to temperature. The impact of increasing temperature on reducing healing time is most obvious when the temperature approaches the glass transition temperature (300 K).
Ämnesord
- TEKNIK OCH TEKNOLOGIER -- Samhällsbyggnadsteknik -- Infrastrukturteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Civil Engineering -- Infrastructure Engineering (hsv//eng)
Nyckelord
- bitumen
- molecular dynamics
- coarse-grained
- force field
- self-healing
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- ref (ämneskategori)
- art (ämneskategori)
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- Av författaren/redakt...
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He, Liang
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Zhou, Zhiguang
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Ling, Fei
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Alexiadis, Aless ...
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Van den Bergh, W ...
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Falchetto, Augus ...
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visa fler...
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Balieu, Romain
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Zhu, Jiqing, 198 ...
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Valentin, Jan
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Kowalski, Karol ...
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Zhang, Lei
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visa färre...
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TEKNIK OCH TEKNO ...
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Applied Sciences
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