华南理工大学学报(自然科学版) >

2024 , Vol. 52 >Issue 12: 79 - 86

DOI: https://doi.org/10.12141/j.issn.1000-565X.240112

力学

沥青组分与废木油相互作用行为的分子模拟

  • 郑直 ,
  • 郭乃胜 ,
  • 尤占平
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  • 1.大连海事大学 交通运输工程学院，辽宁 大连 116026
    2.密歇根理工大学 土木与环境工程学院，密歇根 霍顿 MI499 31
郑直（1997—），男，博士生，主要从事新型环保型道路工程材料研究。E-mail： zhizheng@dlmu.edu.cn
郭乃胜（1978—），男，博士，教授，主要从事沥青与沥青混合料等研究。E-mail： naishengguo@126.com

收稿日期: 2024-03-11

  网络出版日期: 2024-06-12

基金资助

国家自然科学基金资助项目(51308084);大连市重点科技研发计划项目(2023YF22SN043);大连海事大学“双一流”建设专项(BSCXXM021);大连海事大学中央高校基本科研业务费专项资金资助项目(3132017029)

收起

Molecular Simulation of Interaction Behavior Between Asphalt Components and Waste Wood Oil

  • ZHENG Zhi ,
  • GUO Naisheng ,
  • YOU Zhanping
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  • 1.College of Transportation Engineering，Dalian Maritime University，Dalian 116026，Liaoning，China
    2.Department of Civil and Environmental Engineering，Michigan Technological University，Houghton MI499 31，Michigan，USA

Received date: 2024-03-11

  Online published: 2024-06-12

Supported by

the National Natural Science Foundation of China(51308084)

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摘要

为从分子尺度阐明废木屑基生物沥青中沥青组分与废木油（WWO）之间的相互作用机理，采用分子动力学（MD）方法，基于四组分（SARA）理论建立了包括基质沥青与4种生物沥青在内的5个沥青分子模型，并利用模型的原子径向分布函数（RDF）、能量、密度与溶解度参数等对模型进行了有效性验证，通过分析WWO与沥青四组分之间的相互作用能、RDF、稳定构型的MD快照，探究其相互作用行为。研究结果显示：不同生物沥青体系中，WWO与沥青四组分之间的相互作用能均为负值，表明分子之间相互吸引；WWO与沥青各组分的相互作用能按WWO-胶质>WWO-芳香分>WWO-沥青质>WWO-饱和分排序，说明WWO与胶质分子间的相互作用力最大，与饱和分之间的相互作用力最小；WWO与沥青四组分之间的分子间RDF曲线随着其距离的增大而趋于稳定，最终区域密度与全局密度的比值趋近于1.0，表明体系内的分子在远程呈无序分布；WWO与胶质、芳香分、沥青质的分子间RDF曲线较为平坦，均未出现显著峰值，而与饱和分的分子间RDF曲线在0.5~1.5 nm的距离范围内出现了明显的波动峰，但最大峰值仅为1.24，表明WWO与饱和分在部分区域存在分子聚集。此外，通过分析稳定构型的MD快照，也发现了与相互作用能和RDF分析结果类似的结论。该文研究结果从分子层面证明了WWO与沥青四组分整体上是相容的。

关键词： 道路工程; 生物沥青; 废木油; 沥青组分; 分子间相互作用; 径向分布函数; 分子动力学模拟

本文引用格式

郑直 , 郭乃胜 , 尤占平 . 沥青组分与废木油相互作用行为的分子模拟[J]. 华南理工大学学报(自然科学版), 2024 , 52(12) : 79 -86 . DOI: 10.12141/j.issn.1000-565X.240112

Abstract

To clarify the interaction mechanism between asphalt components and waste wood oil (WWO) in waste sawdust-based bio-asphalts in a molecular scale, five molecular models including virgin asphalt and four kinds of bio-asphalts were established based on the SARA theory by using molecular dynamics (MD) method, and their validity was verified by using the radial distribution function (RDF), energy, density, and solubility parameters. The interaction behavior between WWO and asphalt components was tracked through the analysis of interaction energy, RDF, and snapshots of stable configurations. The results show that the interaction energies between WWO and asphalt components in different bio-asphalt systems are negative, indicating that they attract each other. The order of interaction energies is WWO-resin>WWO-aromatic>WWO-asphaltene>WWO-saturate, which suggests that WWO has the largest interaction force with the resin molecules and the smallest interaction force with the saturate. The intermolecular RDF curves between WWO and four asphalt components stabilize with increasing distance and eventually converge to 1.0, indicating that the molecules within the system show a disordered distribution over a long range. The RDF curves of WWO-resin, WWO-aromatic, and WWO-asphaltene are flat, and there are no significant peaks. However, the RDF curve of WWO-saturate has obvious fluctuations in the range of 0.5~1.5 nm, and the maximum peak intensity is only 1.24, indicating that there are molecular aggregation phenomena in some regions. In addition, similar conclusions to the interaction energy and RDF analyses were found by analyzing the MD snapshots of the stable configurations. The findings demonstrate at the molecular level that WWO is compatible with asphalt components.

Key words： road engineering; bio-asphalt; waste wood oil; asphalt component; intermolecular interaction; radial distribution function; molecular dynamics simulation

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