交通运输工程

基于分子动力学的TPU改性沥青中TPU与沥青相容性

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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. 沈阳建筑大学交通与测绘工程学院,沈阳 110168)
郭乃胜(1978 — ),男,博士,教授,博士生导师,研究方向:沥青和沥青混合料, E-mail:naishengguo@126.com;吕欣(1996 — ),男,研究生,研究方向:沥青和沥青混合料

收稿日期: 2023-03-13

  修回日期: 2023-04-06

  录用日期: 2023-04-06

  网络出版日期: 2023-04-06

基金资助

国家自然科学基金资助项目(51308084);中央高校基本科研业务费专项资金资助项目(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) 

Compatibility between TPU and asphalt in TPU modified asphalt based on molecular dynamics

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  • (1.College of Transportation Engineering Dalian Maritime University, Dalian 116026, China;2. School of Transportation and Geomatics Engineering Shenyang Jianzhu University, Shenyang 110168, China)

Received date: 2023-03-13

  Revised date: 2023-04-06

  Accepted date: 2023-04-06

  Online published: 2023-04-06

摘要

为研究热塑性聚氨酯弹性体(TPU)改性沥青中TPU与沥青之间的相容性,采用Materials Studio 2020分子模拟软件,构建以沥青四组分代表的十二分子模型与TPU代表的分子模型,并以沥青四组分试验为基础进一步优化沥青分子模型,将优化后的分子模型进行组装,构建TPU沥青共混模型。利用溶解度参数、分子势能和扩散系数分析不同温度条件下TPU沥青共混模型中TPU与沥青的相容性,并通过荧光显微镜试验加以验证。结果表明:TPU与沥青各组分在160℃时相容性最好,特别是与芳香分和胶质相容性最好;芳香分与TPU之间的相互作用可以改善TPU与沥青的相容性,从而抑制芳香分的扩散;在160℃时,TPU在沥青中分布更加均匀,与沥青的相容性最好。

本文引用格式

郭乃胜, 吕欣, 金鑫, 于安康, 房辰泽, 褚召阳 . 基于分子动力学的TPU改性沥青中TPU与沥青相容性[J]. 大连海事大学学报, 2023 , 49(3) : 129 -137 . DOI: 10.16411/j.cnki.issn1006-7736.2023.03.014

Abstract

In order to investigate compatibility between thermoplastic polyurethane elastomer (TPU) and asphalt in TPU modified asphalt, a twelve-molecule model represented by four components of asphalt and a molecular model represented by TPU were constructed by using Materials Studio 2020 molecular simulation software, and the asphalt molecular model was further optimized based on the four-component test of asphalt, and the optimized molecular model was assembled to construct a TPU asphalt blending model. The compatibility of TPU and asphalt in the TPU modified asphalt blending model under different temperature conditions was analyzed by using solubility parameters, molecular potential energy and diffusion coefficient, and verified by fluorescence microscopy tests. The results show that TPU has the best compatibility with various components of asphalt at 160 ℃, especially with aromatic fraction and gum. The interaction between aromatic fraction and TPU can improve the compatibility between TPU and asphalt, thereby inhibiting the diffusion of aromatic fraction. At 160 ℃, TPU is more uniformly distributed in asphalt, and as result the best compatibility with asphalt. 

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