{"title":"交联环氧树脂在老化沥青上的再生机理：来自分子动力学和流变学的见解。","authors":"Zhenghong Xu, Zijia Xiong, Minghui Gong, Jiao Jin, Jinxiang Hong, Jinliang Cheng, Lei Jiang","doi":"10.1007/s00894-025-06493-7","DOIUrl":null,"url":null,"abstract":"<div><h3>Context</h3><p>Asphalt recycling represents an advanced, eco-friendly pavement rehabilitation technology where proper rejuvenation of aged asphalt ensures the economic viability of reclaimed asphalt pavement (RAP). In this study, molecular models of raw asphalt and aged asphalt were constructed using Materials Studio. The reaction between the epoxy resin and curing agent was automated via a Perl script, establishing molecular dynamics models of epoxy asphalt and epoxy-aged asphalt containing approximately 30% epoxy resin and achieving a cross-linking rate of 87.5%. Through a dual-method approach—directly analyzing cross-linked epoxy resin’s impact on aged asphalt molecules and comparatively evaluating aging degradation in virgin versus epoxy asphalt—we employed cohesive energy density, free volume fraction, and mean square displacement analyses. Results demonstrate that cross-linked epoxy resin weakens strong polar interactions between aged asphalt molecules, increases molecular free volume and diffusion capacity, and significantly inhibits polar molecule aggregation, thereby collectively enhancing aged asphalt performance. Rheological testing confirms that epoxy resin partially restores the viscoelastic properties of aged asphalt, providing macroscopic validation of molecular simulation results. This multi-scale verification advances fundamental understanding of epoxy-recycled asphalt (ERA) systems and establishes theoretical foundations for optimizing pavement performance in sustainable regeneration applications.</p><h3>Methods</h3><p>To investigate the effect of epoxy polymers on the aging behavior of asphalt, molecular models of virgin asphalt, aged asphalt, epoxy asphalt, and epoxy-aged asphalt were constructed using the Amorphous Cells module of the Materials Studio 2020 software. Molecular dynamics simulations of these four asphalt models were then performed using the Forcite module, with atomic and molecular interactions described by the COMPASS II force field.</p></div>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":"31 10","pages":""},"PeriodicalIF":2.5000,"publicationDate":"2025-09-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Rejuvenation mechanism of cross-linked epoxy resin on aged asphalt: insights from molecular dynamics and rheology\",\"authors\":\"Zhenghong Xu, Zijia Xiong, Minghui Gong, Jiao Jin, Jinxiang Hong, Jinliang Cheng, Lei Jiang\",\"doi\":\"10.1007/s00894-025-06493-7\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><h3>Context</h3><p>Asphalt recycling represents an advanced, eco-friendly pavement rehabilitation technology where proper rejuvenation of aged asphalt ensures the economic viability of reclaimed asphalt pavement (RAP). 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Rheological testing confirms that epoxy resin partially restores the viscoelastic properties of aged asphalt, providing macroscopic validation of molecular simulation results. This multi-scale verification advances fundamental understanding of epoxy-recycled asphalt (ERA) systems and establishes theoretical foundations for optimizing pavement performance in sustainable regeneration applications.</p><h3>Methods</h3><p>To investigate the effect of epoxy polymers on the aging behavior of asphalt, molecular models of virgin asphalt, aged asphalt, epoxy asphalt, and epoxy-aged asphalt were constructed using the Amorphous Cells module of the Materials Studio 2020 software. 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引用次数: 0
摘要
背景：沥青回收是一种先进的、环保的路面修复技术，其中对老化沥青进行适当的修复可以确保再生沥青路面（RAP）的经济可行性。在本研究中，使用Materials Studio构建了原沥青和老化沥青的分子模型。通过Perl脚本实现了环氧树脂与固化剂之间的自动反应，建立了环氧沥青和环氧老化沥青的分子动力学模型，其中环氧树脂含量约为30%，交联率为87.5%。通过双方法方法——直接分析交联环氧树脂对老化沥青分子的影响，并比较评估原始沥青和环氧沥青的老化降解——我们采用了内聚能密度、自由体积分数和均方位移分析。结果表明，交联环氧树脂可减弱老化沥青分子间强极性相互作用，增加分子自由体积和扩散能力，显著抑制极性分子聚集，从而共同提高老化沥青性能。流变试验证实环氧树脂部分恢复了老化沥青的粘弹性，为分子模拟结果提供了宏观验证。这种多尺度验证促进了对环氧树脂再生沥青（ERA）系统的基本理解，并为可持续再生应用中优化路面性能奠定了理论基础。方法：为了研究环氧聚合物对沥青老化行为的影响，利用Materials Studio 2020软件中的Amorphous Cells模块构建了原始沥青、老化沥青、环氧沥青和环氧老化沥青的分子模型。然后使用Forcite模块对这四种沥青模型进行分子动力学模拟，其中原子和分子相互作用由COMPASS II力场描述。
Rejuvenation mechanism of cross-linked epoxy resin on aged asphalt: insights from molecular dynamics and rheology
Context
Asphalt recycling represents an advanced, eco-friendly pavement rehabilitation technology where proper rejuvenation of aged asphalt ensures the economic viability of reclaimed asphalt pavement (RAP). In this study, molecular models of raw asphalt and aged asphalt were constructed using Materials Studio. The reaction between the epoxy resin and curing agent was automated via a Perl script, establishing molecular dynamics models of epoxy asphalt and epoxy-aged asphalt containing approximately 30% epoxy resin and achieving a cross-linking rate of 87.5%. Through a dual-method approach—directly analyzing cross-linked epoxy resin’s impact on aged asphalt molecules and comparatively evaluating aging degradation in virgin versus epoxy asphalt—we employed cohesive energy density, free volume fraction, and mean square displacement analyses. Results demonstrate that cross-linked epoxy resin weakens strong polar interactions between aged asphalt molecules, increases molecular free volume and diffusion capacity, and significantly inhibits polar molecule aggregation, thereby collectively enhancing aged asphalt performance. Rheological testing confirms that epoxy resin partially restores the viscoelastic properties of aged asphalt, providing macroscopic validation of molecular simulation results. This multi-scale verification advances fundamental understanding of epoxy-recycled asphalt (ERA) systems and establishes theoretical foundations for optimizing pavement performance in sustainable regeneration applications.
Methods
To investigate the effect of epoxy polymers on the aging behavior of asphalt, molecular models of virgin asphalt, aged asphalt, epoxy asphalt, and epoxy-aged asphalt were constructed using the Amorphous Cells module of the Materials Studio 2020 software. Molecular dynamics simulations of these four asphalt models were then performed using the Forcite module, with atomic and molecular interactions described by the COMPASS II force field.
期刊介绍：
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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