化工学报 ›› 2023, Vol. 74 ›› Issue (10): 4037-4050.DOI: 10.11949/0438-1157.20230656

• 热力学 • 上一篇    下一篇

废木油与石油沥青相容机制的分子动力学研究

郑直1(), 郭乃胜1(), 尤占平2, 王家伟1   

  1. 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系,美国 密歇根 霍顿 MI499 31
  • 收稿日期:2023-06-30 修回日期:2023-09-20 出版日期:2023-10-25 发布日期:2023-12-22
  • 通讯作者: 郭乃胜
  • 作者简介:郑直(1997—),男,博士研究生,zhizheng@dlmu.edu.cn
  • 基金资助:
    国家自然科学基金项目(51308084);中央高校基本科研业务费专项资金项目(3132017029);大连海事大学“双一流”建设专项(BSCXXM021);辽宁公路科技创新重点科研项目(201701);大连市科技创新基金项目(2020JJ26SN062)

Research on compatibility mechanisms between waste wood oil and petroleum asphalt through molecular dynamics

Zhi ZHENG1(), Naisheng GUO1(), Zhanping YOU2, Jiawei WANG1   

  1. 1.School 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:2023-06-30 Revised:2023-09-20 Online:2023-10-25 Published:2023-12-22
  • Contact: Naisheng GUO

摘要:

借助分子动力学(MD)方法,构建了AAA-1沥青分子模型、4种不同废木油(WWO)改性剂掺量的生物沥青模型及其对应的4种WWO分子模型等9种体系,并验证了上述模型的有效性,基于微观指标分析了温度和改性剂掺量对WWO与石油沥青之间相容性的影响机制。结果表明:WWO与石油沥青的内聚能密度(CED)和溶解度参数均随温度的升高而逐渐减小;非键合与范德华相互作用能更适合作为WWO与石油沥青之间相互作用的评价指标;石油沥青与生物沥青的原子径向分布函数(RDF)曲线峰值位置(1.11 Å)大致相同,且峰高随着WWO的添加而略有下降;自由体积分数(FFV)会随着探针半径的增大而减小,随着温度的升高而增大,且加入WWO后,FFV总体呈现减小趋势,但在某些条件下会出现一定程度的增大。据此推荐WWO改性剂的掺量为10%。

关键词: 分子模拟, 生物质, 热力学性质, 植物基生物沥青, 相容性, 分子间相互作用

Abstract:

With the help of molecular dynamics (MD) method, 9 systems including AAA-1 asphalt molecular model, 4 bio-asphalt models with different waste wood oil (WWO) modifier content and their corresponding 4 WWO molecular models were constructed. The validity of the above model was verified, and the influence mechanism of temperature and modifier dosage on the compatibility between WWO and petroleum asphalt was analyzed based on microscopic indicators. The results show that the cohesive energy density (CED) and solubility parameters of both WWO and petroleum asphalt indicated a downward trend as the temperature rises. The non-bonding and van der Waals interaction energy were more suitable as evaluation indicators for the interaction between WWO and petroleum asphalt. Furthermore, the petroleum asphalt and bio-asphalts showed similar radial distribution function (RDF) peaks at around 1.11 Å, and the peak height decreased slightly due to the addition of WWO. The free volume fraction (FFV) will decrease as the probe radius increases and increase as the temperature increases. After adding WWO, the FFV generally shows a decreasing trend, but under certain conditions there will be a certain degree of increase. Therefore, it is recommended that the mass fraction of the WWO modifier is 10%.

Key words: molecular simulation, biomass, thermodynamic properties, plant-based bio-asphalt, compatibility, intermolecular interaction

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