{"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). 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":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1007/s00894-025-06493-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
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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