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. 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.

Hui Yao

Junfu Liu

Mei Xu

Jie Ji

Qingli Dai

Zhanping You

Advances in colloid and interface science

胶体和界面科学领域内任何主题的评论文章都将被视为适合该期刊。该主题应作为对该主题领域当前状态的批判性评论进行深入处理，包括作者对该主题的知情意见。手稿应比较和对比评论文献中的想法；并处理所讨论的想法的局限性。因此，该期刊中的文章通常由公认的专家撰写。

This journal welcomes review articles on any topic within the field of colloid and interface science. The articles should provide an in-depth examination of the current state of the field, along with the author's informed opinions. Manuscripts should compare and contrast ideas presented in the literature and address the limitations of the discussed concepts. As a result, articles in this journal are typically authored by recognized experts in the field.

本期刊欢迎关于胶体和界面科学领域的任何主题的评论文章。文章应深入探讨该领域的当前状态，并提供作者的专业见解。手稿应比较和对比现有文献中的观点，并讨论所涉及观点的局限性。因此，本期刊的文章通常由该领域的公认专家撰写。

Advances in Colloid and Interface Science

Adv Colloid Interface Sci

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

The typical asphalt binder and asphalt-aggregate interface models constructed by different groups are discussed, and their differences from real samples and their feasibility based on fundamental properties are presented.

Category	Quartile
化学	1
化学, 物理化学	1

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

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Journal Info

Category	Quartile
CHEMISTRY, PHYSICAL	1