Discussion on molecular dynamics (MD) simulations of the asphalt materials

Yao, Hui; Liu, Junfu; Xu, Mei; Ji, Jie; Dai, Qingli; You, Zhanping

doi:10.1016/j.cis.2021.102565

Title: Discussion on molecular dynamics (MD) simulations of the asphalt materials

Journal Article · Mon Nov 29 00:00:00 EST 2021 · Advances in Colloid and Interface Science

DOI:https://doi.org/10.1016/j.cis.2021.102565· OSTI ID:1981575

Yao, Hui ^[1]; Liu, Junfu ^[2]; Xu, Mei ^[2]; Ji, Jie ^[3]; Dai, Qingli ^[4]; You, Zhanping ^[4]

Beijing University of Technology (China); Michigan Technological Univ., Houghton, MI (United States)
Beijing University of Technology (China)
Beijing University of Civil Engineering and Architecture (China)
Michigan Technological Univ., Houghton, MI (United States)

The application of asphalt materials in pavement engineering has been increasingly widespread and sophisticated over the past several decades. Variations in the properties of asphalt binder during mixing, transportation, and paving can affect the performance of asphalt pavement. However, the asphalt material is a non-homogeneous and complex organic substance, consisting of various molecules with widely various molecular weights, elemental compositions, and structures. This complexity leads to difficulties for researchers to clearly and immediately understand the properties of asphalt materials and their variations. The multi-scale research approach combines macroscopic experimental data and microscopic simulation results from a practical engineering perspective. It helps to improve the understanding of asphalt materials. The molecular dynamics (MD) simulation proposes a corresponding molecular model of asphalt material based on experimental data, and the simulation algorithm is able to derive properties similar to those of real asphalt. Here, this paper provides a comprehensive review of the current studies on MD simulation of asphalt materials, including modeling, properties, and multi-scale analysis. As a key part of the computational simulation, this paper discusses the typical asphalt binder and asphalt-aggregate interface models constructed by different groups, and also presents their differences from real samples and their feasibility based on fundamental properties. After the introduction of molecular models, the extensive work made by researchers based on molecular models is categorically reviewed and discussed. The strengths and weaknesses of MD simulation methods in the study of asphalt materials are also summarized in order to provide the reader with a more comprehensive understanding of the relevant contents and to guide subsequent research.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1981575

Journal Information:: Advances in Colloid and Interface Science, Vol. 299, Issue C; ISSN 0001-8686

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Aggregation and Partitioning of Model Asphaltenes at Toluene−Water Interfaces: Molecular Dynamics Simulations Kuznicki, Tetyana; Masliyah, Jacob H.; Bhattacharjee, Subir Energy & Fuels, Vol. 23, Issue 10 https://doi.org/10.1021/ef9004576	journal	October 2009
Molecular Dynamics Investigation on the Aggregation of Violanthrone78-Based Model Asphaltenes in Toluene Jian, Cuiying; Tang, Tian; Bhattacharjee, Subir Energy & Fuels, Vol. 28, Issue 6 https://doi.org/10.1021/ef402208f	journal	June 2014
Density Estimation of Asphaltenes Using Molecular Dynamics Simulations Rogel, E.; Carbognani, L. Energy & Fuels, Vol. 17, Issue 2 https://doi.org/10.1021/ef020200r	journal	February 2003
Combustion of an Illinois No. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field Castro-Marcano, Fidel; Kamat, Amar M.; Russo, Michael F. Combustion and Flame, Vol. 159, Issue 3 https://doi.org/10.1016/j.combustflame.2011.10.022	journal	March 2012
Molecular dynamics analysis of moisture effect on asphalt-aggregate adhesion considering anisotropic mineral surfaces Luo, Lei; Chu, Longjia; Fwa, T. F. Applied Surface Science, Vol. 527 https://doi.org/10.1016/j.apsusc.2020.146830	journal	October 2020
Evaluation of Low-Temperature Binder Properties of Warm-Mix Asphalt, Extracted and Recovered RAP and RAS, and Bioasphalt You, Zhanping; Mills-Beale, Julian; Fini, Elham Journal of Materials in Civil Engineering, Vol. 23, Issue 11 https://doi.org/10.1061/(ASCE)MT.1943-5533.0000295	journal	November 2011
Nonlinear-response theory for steady planar Couette flow Evans, Denis J.; Morriss, G. P. Physical Review A, Vol. 30, Issue 3 https://doi.org/10.1103/PhysRevA.30.1528	journal	September 1984
Rheological Properties and Chemical Bonding of Asphalt Modified with Nanosilica Yao, Hui; You, Zhanping; Li, Liang Journal of Materials in Civil Engineering, Vol. 25, Issue 11 https://doi.org/10.1061/(ASCE)MT.1943-5533.0000690	journal	November 2013

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