增容剂对煤直接液化残渣与石油沥青相容性的改善效果评价  

Evaluation of Compatibilizers for Improving Compatibility Between Direct Coal Liquefaction Residue and Asphalt

作　　者：季节 黄昶惟 马童 徐新强 张健 韩秉烨 魏建明 JI Jie;HUANG Chang-wei;MA Tong;XU Xin-qiang;ZHANG Jian;HAN Bing-ye;WEI Jian-ming(School of Civil Engineering and Transportation,Beijing University of Civil Engineering and Architecture,Beijing 100044,China;Collaborative Innovation Center of Energy Conservation&Emission Reduction and Sustainable Urban-rural Development in Beijing,Beijing 100044,China;Key Laboratory of Road and Traffic Engineering of Ministry of Education,Tongji University,Shanghai 201804,China;National Institute of Clean-and-low-carbon Energy,Beijing 102211,China)

机构地区：[1]北京建筑大学土木与交通工程学院,北京100044 [2]北京节能减排与城乡可持续发展省部共建协同创新中心,北京100044 [3]同济大学道路与交通工程教育部重点实验室,上海201804 [4]北京低碳清洁能源研究院,北京102211

出　　处：《中国公路学报》2023年第6期1-13,共13页China Journal of Highway and Transport

基　　金：国家自然科学基金项目(52078025);国家重点研发计划项目(2021YFB2601200);北京市自然基金委-北京市教委联合资助项目(KZ201910016017)。

摘　　要：为分析苯甲醛(Benzaldehyde,BENZ)和邻苯二甲酸二辛酯(Dioctyl Phthalate,DOP)对煤直接液化残渣(Direct Coal Liquefaction Residue,DCLR)与石油沥青相容性的改善效果,选取饱和分、芳香分、沥青质与胶质代表沥青四组分,采用分子模拟软件(Materials Studio,MS)组建SK-90沥青、DCLR、BENZ、DOP单体分子模型,并利用以上分子模型构建14种体系,通过分子动力学模拟计算体系间溶解度参数差值、Flory-Huggins参数、体系间相互作用能,探究单掺或复掺BENZ和DOP对DCLR与SK-90沥青相容性的影响机制,并分析BENZ和DOP对DCLR与SK-90沥青相容性的改善效果。研究结果表明:BENZ和DOP的掺入提高了SK-90沥青的溶解度参数,从而使SK-90沥青与DCLR体系间溶解度参数差值降低,提升了DCLR与SK-90沥青的相容性;3种掺配方式对DCLR与SK-90沥青相容性提升效果排序为复掺BENZ和DOP>单掺BENZ>单掺DOP;相互作用能中范德华势能与非键接能作为评价DCLR与SK-90沥青间相容性的指标比静电势能更优异。To analyze the compatibility improvement of Benzaldehyde(BENZ)and/or Dioctyl Phthalate(DOP)effecting on direct coal liquefaction residue(DCLR)and asphalt,this paper selected saturate,aromatic,resin,and asphaltene to represent the four components of asphalt,and used molecular simulation software(Materials Studio,MS)to build SK-90 asphalt,DCLR,BENZ,DOP monomer molecular model.Using the above molecular models to construct 14 systems,the difference in solubility parameters,Flory-Huggins parameters,and the interaction energies of the 14 systems were calculated to explore the influence mechanism of BENZ and/or DOP on the compatibility of DCLR and SK-90 asphalt.The results showed that the addition of BENZ and/or DOP could improve the solubility parameter of SK-90 asphalt,thereby reducing the difference in solubility parameter between DCLR and SK-90 asphalt.It meant that the compatibility of DCLR and SK-90 asphalt became better.The order of BENZ and/or DOP to improve the compatibility of DCLR and SK-90 asphalt was BENZ and DOP>BENZ>DOP.Moreover,the van der Waals potential energy and non-bonding energy were more excellent than electrostatic potential energy,which as indicators to evaluate the compatibility between DCLR and SK-90 asphalt.

关 键 词：道路工程 增容剂作用机制 分子动力学 煤直接液化残渣 相容性 模型验证 

分 类 号：U414.1[交通运输工程—道路与铁道工程]