The relationship between saturate, aromatic, resin, and asphaltene (SARA) contents and asphalt properties remains unclear. This study aimed to propose a high‐throughput molecular dynamics simulation framework and demonstrate its application in rapidly building asphalt molecular models of various SARA ratios and predicting their properties, using density as an example. Based on the framework, 400 models with varying SARA ratios with different aging degrees were generated to calculate their densities and used to train machine learning algorithms. The ordinary least squares model achieved R2 values exceeding 80%, and quantitative formulas linking asphalt density to SARA ratios were derived. It was found that saturate content negatively correlates with asphalt density, while resin content positively correlates with asphalt density. Additionally, asphalt density and viscosity increase with aging, influenced simultaneously by the SARA ratio and aging degree. Overall, this paper creates a rapid, high‐throughput molecular simulation pathway to predict asphalt behavior.
饱和度、芳烃、树脂和沥青质(SARA)含量与沥青性能之间的关系仍不明确。本研究旨在提出一种高通量分子动力学模拟框架,并以密度为例,展示其在快速建立不同 SARA 比率的沥青分子模型并预测其性能方面的应用。基于该框架,生成了 400 个不同 SARA 比率、不同老化程度的模型,计算出它们的密度,并用于训练机器学习算法。普通最小二乘法模型的 R2 值超过了 80%,并得出了将沥青密度与 SARA 比率联系起来的定量公式。研究发现,饱和含量与沥青密度呈负相关,而树脂含量与沥青密度呈正相关。此外,沥青密度和粘度会随着老化而增加,同时受到 SARA 比率和老化程度的影响。总之,本文创建了一种快速、高通量的分子模拟途径来预测沥青行为。
{"title":"Asphalt property prediction through high‐throughput molecular dynamics simulation","authors":"Meng Wu, Miaomiao Li, Zhanping You","doi":"10.1111/mice.13325","DOIUrl":"https://doi.org/10.1111/mice.13325","url":null,"abstract":"The relationship between saturate, aromatic, resin, and asphaltene (SARA) contents and asphalt properties remains unclear. This study aimed to propose a high‐throughput molecular dynamics simulation framework and demonstrate its application in rapidly building asphalt molecular models of various SARA ratios and predicting their properties, using density as an example. Based on the framework, 400 models with varying SARA ratios with different aging degrees were generated to calculate their densities and used to train machine learning algorithms. The ordinary least squares model achieved <jats:italic>R</jats:italic><jats:sup>2</jats:sup> values exceeding 80%, and quantitative formulas linking asphalt density to SARA ratios were derived. It was found that saturate content negatively correlates with asphalt density, while resin content positively correlates with asphalt density. Additionally, asphalt density and viscosity increase with aging, influenced simultaneously by the SARA ratio and aging degree. Overall, this paper creates a rapid, high‐throughput molecular simulation pathway to predict asphalt behavior.","PeriodicalId":156,"journal":{"name":"Computer-Aided Civil and Infrastructure Engineering","volume":"40 1","pages":""},"PeriodicalIF":11.775,"publicationDate":"2024-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141998707","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Muduo Li, Xiaohong Zhu, Yuying Zhang, Daniel C. W. Tsang
This study presents a five-phase mesoscale modeling framework specifically developed to investigate crack propagation and mechanical properties of biochar–cement composites. The multi-phase model includes porous biochar particles with precise geometric construction, sand aggregates, cement matrix, and interfacial transition zone adjunct to both the biochar particles and sand aggregates. The 3D porous biochar library was first proposed and established in this study, which could provide an external interface for describing different pore shapes, wall thicknesses, and pore areas. All the simulation results were experimentally validated using a digital image correlation. Through precise geometric modeling, the unique failure modes and timing of biochar particles within the mortar were identified. This is analogous to the “strong column–weak beam” concept, accounting for the enhanced ductility observed in the biochar–cement composites under compression test. This work can advance the geometric modeling of porous aggregates broadly and elucidate their mesoscopic failure mechanisms in cementitious materials, thus providing new insights for developing high-ductility and lightweight cement composites.
{"title":"A multi-phase mechanical model of biochar–cement composites at the mesoscale","authors":"Muduo Li, Xiaohong Zhu, Yuying Zhang, Daniel C. W. Tsang","doi":"10.1111/mice.13307","DOIUrl":"10.1111/mice.13307","url":null,"abstract":"<p>This study presents a five-phase mesoscale modeling framework specifically developed to investigate crack propagation and mechanical properties of biochar–cement composites. The multi-phase model includes porous biochar particles with precise geometric construction, sand aggregates, cement matrix, and interfacial transition zone adjunct to both the biochar particles and sand aggregates. The 3D porous biochar library was first proposed and established in this study, which could provide an external interface for describing different pore shapes, wall thicknesses, and pore areas. All the simulation results were experimentally validated using a digital image correlation. Through precise geometric modeling, the unique failure modes and timing of biochar particles within the mortar were identified. This is analogous to the “strong column–weak beam” concept, accounting for the enhanced ductility observed in the biochar–cement composites under compression test. This work can advance the geometric modeling of porous aggregates broadly and elucidate their mesoscopic failure mechanisms in cementitious materials, thus providing new insights for developing high-ductility and lightweight cement composites.</p>","PeriodicalId":156,"journal":{"name":"Computer-Aided Civil and Infrastructure Engineering","volume":"39 23","pages":"3552-3572"},"PeriodicalIF":8.5,"publicationDate":"2024-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://onlinelibrary.wiley.com/doi/epdf/10.1111/mice.13307","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141994463","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Announcing the 2023 Hojjat Adeli Award for Innovation in Computing","authors":"Gillian Greenough","doi":"10.1111/mice.13316","DOIUrl":"10.1111/mice.13316","url":null,"abstract":"","PeriodicalId":156,"journal":{"name":"Computer-Aided Civil and Infrastructure Engineering","volume":"39 17","pages":"2558"},"PeriodicalIF":8.5,"publicationDate":"2024-08-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141895635","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The cover image is based on the Research Article Automated signal-based evaluation of dynamic cone resistance via machine learning for subsurface characterization by Samuel Olamide Aregbesola and Yong-Hoon Byun, https://doi.org/10.1111/mice.13294.