化工学报2023，Vol.74Issue(10)：4037-4050,14.DOI:10.11949/0438-1157.20230656
废木油与石油沥青相容机制的分子动力学研究
Research on compatibility mechanisms between waste wood oil and petroleum asphalt through molecular dynamics
摘要
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%.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Key words
molecular simulation/biomass/thermodynamic properties/plant-based bio-asphalt/compatibility/intermolecular interaction分类
能源科技引用本文复制引用
郑直,郭乃胜,尤占平,王家伟..废木油与石油沥青相容机制的分子动力学研究[J].化工学报,2023,74(10):4037-4050,14.基金项目
国家自然科学基金项目(51308084) （51308084）
中央高校基本科研业务费专项资金项目(3132017029) （3132017029）
大连海事大学"双一流"建设专项(BSCXXM021) （BSCXXM021）
辽宁公路科技创新重点科研项目(201701) （201701）
大连市科技创新基金项目(2020JJ26SN062) （2020JJ26SN062）
