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| Intermolecular interactions and governing factors between alkanes with varying carbon chain lengths and humic acid |
| Received:May 06, 2025 |
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| KeyWord:alkane;humic acid;quantum chemical calculations;molecular descriptor;weak interaction;environmental structural chemistry |
| Author Name | Affiliation | E-mail | | LI Li | Laboratory of Coastal Groundwater Utilization & Protection, Tianjin University of Science & Technology, Tianjin 300457, China | | | MA Jie | Agro-Environmental Protection Institute, Ministry of Agriculture and Rural Affairs, Tianjin 300191, China | majie@caas.cn | | LI Haiming | Laboratory of Coastal Groundwater Utilization & Protection, Tianjin University of Science & Technology, Tianjin 300457, China | lhm99044@163.com | | FENG Bingcong | Agro-Environmental Protection Institute, Ministry of Agriculture and Rural Affairs, Tianjin 300191, China | | | LIU Yong | Agro-Environmental Protection Institute, Ministry of Agriculture and Rural Affairs, Tianjin 300191, China | | | ZHANG Cuixia | Laboratory of Coastal Groundwater Utilization & Protection, Tianjin University of Science & Technology, Tianjin 300457, China | | | SU Sihui | Laboratory of Coastal Groundwater Utilization & Protection, Tianjin University of Science & Technology, Tianjin 300457, China | | | ZHANG Xiaodong | Laboratory of Coastal Groundwater Utilization & Protection, Tianjin University of Science & Technology, Tianjin 300457, China | | | LI Mengdi | Laboratory of Coastal Groundwater Utilization & Protection, Tianjin University of Science & Technology, Tianjin 300457, China | |
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| Abstract: |
| This study integrated quantum chemical calculations, correlation analysis, and the construction of Ridge Regression modeling to investigate the intermolecular interactions between alkanes of varying chain lengths and humic acid（HA）, as well as their influencing factors. The results demonstrate that as the chain length of alkanes increases, their binding energy and interaction strength with HA molecules gradually enhance, driven predominantly by van der Waals（vdW）forces. Medium-chain alkanes（C13-20）exhibited significantly higher binding energy and interaction strength compared to short-chain alkanes（C8-12）, attributed to their larger molecular contact area. Furthermore, the electrostatic potential（ESP）distribution of the alkane molecule-HA composite clusters exhibits significant heterogeneity. Correlation analysis revealed that the alkane-HA binding energies（absolute value）and weak interactions showed a highly significant positive correlation（P<0.05）with the number of atoms, HOMO orbital energy level, total vdW surface area, vdW electronegative surface area, and molecular volume. The Ridge Regression model（R2≈0.65）identified vdW electronegative surface area as the dominant factor influencing binding energy and weak intermolecular interactions. This study clarifies the critical role of vdW forces in stabilizing the HA- alkane complexes system and provides a theoretical foundation for understanding the interaction mechanisms between environmental organic matter and alkanes.The increase in alkane chain length leads to a larger van der Waals contact area and significantly enhanced molecular chain entanglement effects, thereby improving its binding capacity with HA. The molecular surface electrostatics（particularly the vdW electronegative surface area）serves as the key factor governing this interaction. |
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