Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis
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arXiv
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| Format: | Preprint |
| Published: |
2025
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| _version_ | 1866915653229740032 |
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| author | Tailor, Om |
| author_facet | Tailor, Om |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2512_04322 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis Tailor, Om Chemical Physics Emerging Technologies 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. |
| title | Quantum Chemistry Simulation of Dibenzothiophene for Asphalt Aging Analysis |
| topic | Chemical Physics Emerging Technologies |
| url | https://arxiv.org/abs/2512.04322 |