Quantum Chemistry Simulation of Dibenzothiophene Achieves -864.69 Ha Accuracy for Asphalt Aging Analysis

Understanding how asphalt ages is crucial for maintaining infrastructure, and recent research focuses on the molecular processes driving this degradation. Om Tailor investigates these mechanisms through detailed quantum chemical simulations of dibenzothiophene, a key sulfur-containing compound found in asphalt binders. This work achieves highly accurate ground state energy calculations, reaching -864. 69 Ha, by employing advanced quantum algorithms and carefully chosen computational approaches. The results demonstrate a quantum advantage in modelling complex electron interactions, offering valuable insights for designing more durable and oxidation-resistant asphalt formulations and establishing a scalable framework for quantum-enhanced materials design.

Asphalt Aging Mechanism Revealed by Quantum Chemistry

This work presents a breakthrough in quantum chemistry, delivering actionable insights into the aging mechanisms of asphalt through detailed study of dibenzothiophene. Scientists achieved highly accurate ground state energy calculations, reaching -864. 69 Ha using the k-UpCCGSD algorithm, and recovered substantial correlation energy, measuring -9. 08 Ha within a chemically relevant active space. This represents a 2. 5-fold improvement over classical Density Functional Theory (DFT), which captured only -3. 62 Ha, and translates directly to quantitative accuracy in predicting oxidation energetics and charge transfer processes crucial for understanding asphalt aging.

Quantum Asphalt Design With Variational Algorithms

This research demonstrates a significant advancement in applying quantum chemistry to practical materials science, specifically addressing the complex problem of asphalt aging. Researchers successfully implemented and analysed a quantum chemistry pipeline, focusing on dibenzothiophene, and established a scalable framework for quantum-enhanced materials design. The study suggests that quantum approaches are well-positioned to become preferred methods for future molecular engineering and opens up unprecedented opportunities for sustainable materials design.

Quantum Simulation of Asphalt Binder Aging

This research demonstrates the application of quantum computing to a practical materials science problem: understanding and mitigating the aging of asphalt binders, specifically focusing on the role of dibenzothiophene. Scientists achieved ground state energy calculations with high accuracy, utilising the Variational Quantum Eigensolver (VQE) with k-UpCCGSD and ADAPT-VQE ansätze, and provides actionable insights for designing oxidation-resistant asphalt formulations.

The ADAPT-VQE approach demonstrated hardware-compatible performance, achieving -857. 89 Ha accuracy with a significantly reduced circuit depth of only 41 layers, representing a 229-fold reduction compared to k-UpCCGSD. This reduction in circuit complexity highlights the potential for near-term implementation on noisy intermediate-scale quantum (NISQ) devices.

The favorable scaling of the quantum algorithms, combined with native quantum parallelism, positions them as preferred approaches for industrial-scale molecular design, enabling treatment of larger molecular systems beyond the reach of classical methods. These results demonstrate a clear quantum advantage in computational efficiency for correlation-dominated problems, paving the way for the design of oxidation-resistant additives and accurate prediction of their performance. The simulation code and results are openly available to ensure reproducibility and further research.