Data-Driven Electronic Structure Analysis for Investigating Intermolecular Interactions in Asphalt

Abstract

AbstractIntermolecular interactions in asphalt are challenging to investigate due to the complex molecular composition. To better understand these interactions, it is essential to analyze the electronic structure of asphalt molecules. In this paper, a ...Practical ApplicationsImproving asphalt performance requires a better understanding of how molecules interact at the microscopic level. However, traditional methods for studying intermolecular interactions often rely on time-consuming and costly quantum ...A schematic diagram illustrated a machine learning framework developed to predict the electronic properties of asphalt molecules (left panel) and to explore their correlation with intermolecular interactions (right panel). The framework used chemical ...