Generation and properties of the new asphalt binder model using molecular dynamics (MD)

Abstract Asphalt binder is the main material for road pavement and building construction. It is a complex mixture composed of a large number of hydrocarbons with different molecular weights. The study of asphalt binders and asphalt concretes from a molecular perspective is an important means to unde...

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Autores principales:	Hui Yao, Junfu Liu, Mei Xu, Andreas Bick, Qing Xu, Jinxi Zhang
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5d9254f32ab84c98a97d1442bf8ce272
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spelling	oai:doaj.org-article:5d9254f32ab84c98a97d1442bf8ce2722021-12-02T17:01:43ZGeneration and properties of the new asphalt binder model using molecular dynamics (MD)10.1038/s41598-021-89339-52045-2322https://doaj.org/article/5d9254f32ab84c98a97d1442bf8ce2722021-05-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-89339-5https://doaj.org/toc/2045-2322Abstract Asphalt binder is the main material for road pavement and building construction. It is a complex mixture composed of a large number of hydrocarbons with different molecular weights. The study of asphalt binders and asphalt concretes from a molecular perspective is an important means to understand the intricate properties of asphalt. Molecular dynamics simulation is based on Newton’s law and predicts the microscopic performance of materials by calculating the intra- and intermolecular interactions. The asphalt binder can be divided into four components: saturates, aromatics, resins, and asphaltenes (SARA). A new molecular model of asphalt was proposed and verified in this study. Eight molecules selected from the literature were used to represent the four components of asphalt. The AMBER Cornell Extension Force Field was applied in this study to model building and the calculation of properties. The density of the asphalt model was calculated and compared with experimental results for validity verifications. The results show that the purposed model can be used to calculate the microscopic properties of the asphalt binder because the density of the model is close to the real value in the field. Besides, the proportions of different molecules in the model were adjusted to predict the relationship between the asphalt binder density and the hydrocarbon ratios and heteroatom contents of the molecular model. Moreover, the glass transition temperature of the asphalt binder model is predicted by the simulation of the heating process. The range of the glass transition temperature is determined by calculating the relationship between specific volume and temperature, and the calculated range is close to the experimental value.Hui YaoJunfu LiuMei XuAndreas BickQing XuJinxi ZhangNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-15 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Hui Yao Junfu Liu Mei Xu Andreas Bick Qing Xu Jinxi Zhang Generation and properties of the new asphalt binder model using molecular dynamics (MD)
description	Abstract Asphalt binder is the main material for road pavement and building construction. It is a complex mixture composed of a large number of hydrocarbons with different molecular weights. The study of asphalt binders and asphalt concretes from a molecular perspective is an important means to understand the intricate properties of asphalt. Molecular dynamics simulation is based on Newton’s law and predicts the microscopic performance of materials by calculating the intra- and intermolecular interactions. The asphalt binder can be divided into four components: saturates, aromatics, resins, and asphaltenes (SARA). A new molecular model of asphalt was proposed and verified in this study. Eight molecules selected from the literature were used to represent the four components of asphalt. The AMBER Cornell Extension Force Field was applied in this study to model building and the calculation of properties. The density of the asphalt model was calculated and compared with experimental results for validity verifications. The results show that the purposed model can be used to calculate the microscopic properties of the asphalt binder because the density of the model is close to the real value in the field. Besides, the proportions of different molecules in the model were adjusted to predict the relationship between the asphalt binder density and the hydrocarbon ratios and heteroatom contents of the molecular model. Moreover, the glass transition temperature of the asphalt binder model is predicted by the simulation of the heating process. The range of the glass transition temperature is determined by calculating the relationship between specific volume and temperature, and the calculated range is close to the experimental value.
format	article
author	Hui Yao Junfu Liu Mei Xu Andreas Bick Qing Xu Jinxi Zhang
author_facet	Hui Yao Junfu Liu Mei Xu Andreas Bick Qing Xu Jinxi Zhang
author_sort	Hui Yao
title	Generation and properties of the new asphalt binder model using molecular dynamics (MD)
title_short	Generation and properties of the new asphalt binder model using molecular dynamics (MD)
title_full	Generation and properties of the new asphalt binder model using molecular dynamics (MD)
title_fullStr	Generation and properties of the new asphalt binder model using molecular dynamics (MD)
title_full_unstemmed	Generation and properties of the new asphalt binder model using molecular dynamics (MD)
title_sort	generation and properties of the new asphalt binder model using molecular dynamics (md)
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5d9254f32ab84c98a97d1442bf8ce272
work_keys_str_mv	AT huiyao generationandpropertiesofthenewasphaltbindermodelusingmoleculardynamicsmd AT junfuliu generationandpropertiesofthenewasphaltbindermodelusingmoleculardynamicsmd AT meixu generationandpropertiesofthenewasphaltbindermodelusingmoleculardynamicsmd AT andreasbick generationandpropertiesofthenewasphaltbindermodelusingmoleculardynamicsmd AT qingxu generationandpropertiesofthenewasphaltbindermodelusingmoleculardynamicsmd AT jinxizhang generationandpropertiesofthenewasphaltbindermodelusingmoleculardynamicsmd
_version_	1718382062985019392

Generation and properties of the new asphalt binder model using molecular dynamics (MD)

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