Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis

TL;DR

This paper employs advanced quantum algorithms to simulate dibenzothiophene, a sulfur compound in asphalt, revealing quantum advantages in understanding asphalt aging and aiding in designing oxidation-resistant materials.

Contribution

It introduces a scalable quantum chemistry pipeline using VQE algorithms to analyze asphalt aging mechanisms through dibenzothiophene simulation.

Findings

Achieved ground state energy calculations with high accuracy (-864.69 Ha)

Demonstrated quantum advantages in strongly correlated electron systems

Provided insights for designing oxidation-resistant asphalt formulations

Abstract

This paper presents the execution and analysis of a comprehensive quantum chemistry pipeline for gathering actionable insight into asphalt aging mechanisms through the study of dibenzothiophene (DBT), a key sulfur-containing compound in asphalt binders. Using advanced quantum algorithms, specifically Variational Quantum Eigensolver (VQE) with k-UpCCGSD and ADAPT-VQE ansatze, we achieved ground state energy calculations with accuracies reaching -864.69 Ha. Our implementation demonstrates quantum advantages in handling strongly correlated electron systems while providing actionable insights for designing oxidation-resistant asphalt formulations. The work also establishes a scalable framework for quantum-enhanced materials design.