A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21110%2F22%3A00360462" target="_blank" >RIV/68407700:21110/22:00360462 - isvavai.cz</a>
Result on the web
<a href="https://doi.org/10.3390/app122010360" target="_blank" >https://doi.org/10.3390/app122010360</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.3390/app122010360" target="_blank" >10.3390/app122010360</a>
Alternative languages
Result language
angličtina
Original language name
A Coarse-Grained Molecular Model for Simulating Self-Healing of Bitumen
Original language description
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).
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
20101 - Civil engineering
Result continuities
Project
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Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Applied Sciences
ISSN
2076-3417
e-ISSN
2076-3417
Volume of the periodical
12
Issue of the periodical within the volume
20
Country of publishing house
CH - SWITZERLAND
Number of pages
20
Pages from-to
1-20
UT code for WoS article
000874478000001
EID of the result in the Scopus database
2-s2.0-85140461250