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arXiv · 2512.04322

Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis

Om Tailor
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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.

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Om Tailor. 2025-12-03. Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis. https://arxiv.org/abs/2512.04322

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