A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface
The quasi-liquid layer (QLL), a microstructure located between ice and an adhering substrate, is critical in generating capillary pressure, which in turn influences ice adhesion behavior. This study employed molecular dynamics (MD) methods to obtain QLL thickness and utilized these measurements to e...
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MDPI AG
2024-03-01
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| Online Access: | https://www.mdpi.com/1996-1944/17/6/1375 |
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| author | Yunhao Jiao Yujin Yao Heping Qiu Huaxin Chen Yongchang Wu |
| author_facet | Yunhao Jiao Yujin Yao Heping Qiu Huaxin Chen Yongchang Wu |
| author_sort | Yunhao Jiao |
| collection | DOAJ |
| description | The quasi-liquid layer (QLL), a microstructure located between ice and an adhering substrate, is critical in generating capillary pressure, which in turn influences ice adhesion behavior. This study employed molecular dynamics (MD) methods to obtain QLL thickness and utilized these measurements to estimate the adhesive strength between ice and asphalt. The research involved constructing an ice–QLL–asphalt MD model, encompassing four asphalt types and five temperature ranges from 250 K to 270 K. The QLL thickness was determined for various asphalts and temperatures using the tetrahedral order parameter gradient. Additionally, capillary pressure was calculated based on the QLL thickness and other geometric parameters obtained from the MD analysis. These findings were then compared with ice adhesion strength data acquired from pull-off tests. The results indicate that QLL thickness varies with different asphalt types and increases with temperature. At a constant temperature, the QLL thickness decreases in the order of the basal plane, primary prism plane, and secondary prism plane. Furthermore, the adhesion strength of the QLL diminishes as the temperature rises, attributed to the disruption of hydrogen bonds at lower temperatures. The greater the polarity of the asphalt’s interface molecules, the stronger the adhesion strength and binding free energy. The MD simulations of the asphalt–ice interface offer insights into the atomic-scale adhesive properties of this interface, contributing to the enhancement in QLL property prediction and calibration at larger scales. |
| first_indexed | 2024-04-24T18:03:16Z |
| format | Article |
| id | doaj.art-fe35115b2b794ca98ceb0a6316670cb9 |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-04-24T18:03:16Z |
| publishDate | 2024-03-01 |
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| spelling | doaj.art-fe35115b2b794ca98ceb0a6316670cb92024-03-27T13:52:40ZengMDPI AGMaterials1996-19442024-03-01176137510.3390/ma17061375A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice InterfaceYunhao Jiao0Yujin Yao1Heping Qiu2Huaxin Chen3Yongchang Wu4School of Materials Science and Engineering, Chang’an University, Xi’an 710061, ChinaSchool of Materials Science and Engineering, Chang’an University, Xi’an 710061, ChinaSchool of Materials Science and Engineering, Chang’an University, Xi’an 710061, ChinaSchool of Materials Science and Engineering, Chang’an University, Xi’an 710061, ChinaSchool of Materials Science and Engineering, Chang’an University, Xi’an 710061, ChinaThe quasi-liquid layer (QLL), a microstructure located between ice and an adhering substrate, is critical in generating capillary pressure, which in turn influences ice adhesion behavior. This study employed molecular dynamics (MD) methods to obtain QLL thickness and utilized these measurements to estimate the adhesive strength between ice and asphalt. The research involved constructing an ice–QLL–asphalt MD model, encompassing four asphalt types and five temperature ranges from 250 K to 270 K. The QLL thickness was determined for various asphalts and temperatures using the tetrahedral order parameter gradient. Additionally, capillary pressure was calculated based on the QLL thickness and other geometric parameters obtained from the MD analysis. These findings were then compared with ice adhesion strength data acquired from pull-off tests. The results indicate that QLL thickness varies with different asphalt types and increases with temperature. At a constant temperature, the QLL thickness decreases in the order of the basal plane, primary prism plane, and secondary prism plane. Furthermore, the adhesion strength of the QLL diminishes as the temperature rises, attributed to the disruption of hydrogen bonds at lower temperatures. The greater the polarity of the asphalt’s interface molecules, the stronger the adhesion strength and binding free energy. The MD simulations of the asphalt–ice interface offer insights into the atomic-scale adhesive properties of this interface, contributing to the enhancement in QLL property prediction and calibration at larger scales.https://www.mdpi.com/1996-1944/17/6/1375asphaltice adhesionquasi-liquid layermolecular dynamics simulation |
| spellingShingle | Yunhao Jiao Yujin Yao Heping Qiu Huaxin Chen Yongchang Wu A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface Materials asphalt ice adhesion quasi-liquid layer molecular dynamics simulation |
| title | A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface |
| title_full | A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface |
| title_fullStr | A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface |
| title_full_unstemmed | A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface |
| title_short | A Molecular Dynamics Analysis of the Thickness and Adhesion Characteristics of the Quasi-Liquid Layer at the Asphalt–Ice Interface |
| title_sort | molecular dynamics analysis of the thickness and adhesion characteristics of the quasi liquid layer at the asphalt ice interface |
| topic | asphalt ice adhesion quasi-liquid layer molecular dynamics simulation |
| url | https://www.mdpi.com/1996-1944/17/6/1375 |
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