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

Adv Colloid Interface Sci. 2021 Nov 29;299:102565. doi: 10.1016/j.cis.2021.102565. Online ahead of print.ABSTRACTThe 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 ...

Source: Advances in Colloid and Interface Science - December 6, 2021 Category: Chemistry Authors: Hui Yao Junfu Liu Mei Xu Jie Ji Qingli Dai Zhanping You Source Type: research