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摘要
改性剂掺量是影响改性沥青性能的重要原因之一,但是目前从微观层面上探究这种影响的研究很少。为此,选择了四种常见的聚合物改性剂SBS、SBR、PE和EVA,改变改性剂的掺量,构建改性沥青分子模型,运用分子动力学模拟方法,分别计算出改性沥青模型的溶解度参数、相互作用能、自由体积及径向分布函数,借此研究改性剂掺量对改性剂与沥青微观作用的影响。研究表明,当改性剂掺量增多时,改性剂与沥青之间的相容性降低,但是却有利于在沥青内部形成网状结构,相互作用能增强。此外,由于改性剂会发生溶胀,掺量的增加会使得体系内部的自由体积降低,结构更加紧密;从径向分布函数来看,掺量的增加会导致改性剂与小分子之间的聚集作用减弱,原子间的结合强度降低。
Abstract
The amount of modifier is one of the important reasons that affect the performance of modified asphalt,but there is little research on this effect from the micro level.Four common polymer modifiers,SBS,SBR,PE and EVA,were selected to change the dosage of modifier,and the molecular model of modified asphalt was constructed.By using molecular dynamics simulation method,the solubility parameters,interaction energy,free volume and radial distribution function of the modified asphalt model were calculated,so as to study the influence of modifier dosage on the micro interaction between modifier and asphalt.The results shown that when the content of the modifier increased,the compatibility between modifier and asphalt decreased,but it was conducive to the formation of network structure in asphalt,and the interaction energy was enhanced.In addition,due to the swelling of the modifier,the increase of content will reduce the free volume in the system,and the structure was more compact.From the radial distribution function,the increase of tge content will lead to the increase of the modifier,and reduced the binding strength between atoms.
关键词
改性剂掺量
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分子动力学
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溶解度参数
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相互作用能
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自由体积
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径向分布函数
Key words
modifier dosage
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molecular dynamics
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solubility parameter
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interaction energy
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free volume
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radial distribution function
基于分子动力学模拟改性剂掺量对改性沥青微观作用影响研究[J].
化工新型材料, 2022, 50(7): 175-182 DOI:10.19817/j.cnki.issn1006-3536.2022.07.037
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基金资助
重庆市教委重大科技项目(KJZD-M201900701)
