| 李莉,马杰,李海明,冯冰聪,刘勇,张翠霞,苏思慧,张晓东,李梦娣.不同碳链长度烷烃与胡敏酸的分子间相互作用及控制因素解析[J].农业环境科学学报,2026,45(3):612-621. |
| 不同碳链长度烷烃与胡敏酸的分子间相互作用及控制因素解析 |
| Intermolecular interactions and governing factors between alkanes with varying carbon chain lengths and humic acid |
| 投稿时间：2025-05-06 |
| DOI：10.11654/jaes.2025-0412 |
| 中文关键词: 烷烃 胡敏酸 量子化学计算 分子描述符 弱相互作用 环境结构化学 |
| 英文关键词: alkane humic acid quantum chemical calculations molecular descriptor weak interaction environmental structural chemistry |
| 基金项目:国家自然科学基金面上项目（42377409，42072288）；天津自然科学基金面上项目（23JCYBJC00310）；中国农业科学院科技创新工程项目 |
|
| 摘要点击次数: 159 |
| 全文下载次数: 4 |
| 中文摘要: |
| 本研究综合运用量子化学计算、相关性分析以及岭回归模型的构建等方法，分析了不同长度烷烃与胡敏酸（HA）的分子间相互作用及影响因素。结果表明：随着正构烷烃链长增加，其与HA分子的结合能、相互作用逐渐增强，主要由范德华（vdW）力驱动；中长链烷烃（C13-20）由于具有更大的分子接触面积而表现出明显高于短链烷烃（C8-12）的结合能和相互作用强度。且烷烃分子-HA复合团簇的静电势分布呈现显著异质性。相关性分析表明，烷烃-HA结合能（负值的绝对值）及弱相互作用强度都与原子个数、HOMO轨道能级、分子体积、vdW总表面积、vdW负电表面积等呈极显著正相关（P<0.05）。通过岭回归模型（R2≈0.65）可知vdW负电表面积对结合能和弱相互作用的影响最大。烷烃链长的增加致使范德华接触面积增加和分子链缠绕效应显著增强，提升了其与HA的结合能力，且分子表面电性（尤其是vdW负电表面积）是调控该相互作用的核心因素。 |
| 英文摘要: |
| 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. |
| HTML
查看全文
查看/发表评论 下载PDF阅读器 |
|
|
|
