2025/12/03 by Tailor, Om
Engineering · Materials Science · #Asphalt #Asphalt Pavement Performance Evaluation #Chemical Physics (physics.chem-ph) #Dibenzothiophene #Emerging Technologies (cs.ET) #FOS: Computer and information sciences #FOS: Physical sciences #Gold and Silver Nanoparticles Synthesis and Applications #Pipeline (software) #Quantum #Quantum chemical #Quantum chemistry #Quantum computer #Synthesis and properties of polymers #Work (physics)
paper · open access · doi:10.48550/arxiv.2512.04322
published in arXiv (Cornell University) (Cornell University)
openalex publication_date 2025/12/03 · openalex created_date 2025/12/06 · openalex updated_date 2026/07/28
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.