Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

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成果类型：

期刊论文

作者：

Xu, Zhenghong;Xiong, Zijia;Gong, Minghui;Zeng, Qing;Hong, Jinxiang;...

通讯作者：

Hong, JX

作者机构：

[Hong, JX; Hong, Jinxiang; Fan, Jin; Xu, Zhenghong] State Key Lab High Performance Civil Engn Mat, Nanjing 210008, Peoples R China.

[Gong, Minghui; Hong, JX; Hong, Jinxiang; Fan, Jin; Xu, Zhenghong] Sobute New Mat Co Ltd, Nanjing 211000, Jiangsu, Peoples R China.

[Xiong, Zijia] Southeast Univ, Sch Transportat, 2 Southeast Univ Rd, Nanjing 211189, Peoples R China.

[Zeng, Qing] Changsha Univ Sci & Technol, Sch Phys & Elect Sci, Changsha 410114, Peoples R China.

通讯机构：

[Hong, JX ] S

State Key Lab High Performance Civil Engn Mat, Nanjing 210008, Peoples R China.

Sobute New Mat Co Ltd, Nanjing 211000, Jiangsu, Peoples R China.

语种：

英文

关键词：

Asphalt;Graphene oxide;Molecular dynamics;Microstructure;High-temperature stability

期刊：

Journal of Molecular Modeling

ISSN：

1610-2940

年：

2023

卷：

期：

页码：

1-11

DOI：

10.1007/s00894-023-05768-1

基金类别：

The authors acknowledge the financial support of the National Key Research and Development Program of China (2021YFB2601000), the National Natural Science Foundation of China (52078241), the Natural Science Foundation of Jiangsu Province (BK20210058), and the New Cornerstone Science Foundation through the XPLORER PRIZE.

机构署名：

本校为其他机构

院系归属：

物理与电子科学学院

摘要：

CONTEXT: Graphene oxide(GO) has been widely used in asphalt modification due to its excellent properties. To reveal the interaction effect between GO and asphalt materials, the microscopic behavior and molecular structure changes of asphalt and GO/asphalt were investigated by molecular dynamics (MD) simulations. Mean square displacement (MSD) results showed that GO significantly inhibited the diffusion of molecules of asphalt components. Radial distribution function (RDF) results that GO destroys the original sol-type structure of asphalt. Simultaneously, GO adsorbed resins at low-temperature,...

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Molecular dynamics-based study of the modification mechanism of asphalt by graphene oxide

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