CAREER: Nanoconfinement and Interfacial Effects on Deleterious Expansive Reactions in Concrete

This Faculty Early Career Development (CAREER) award supports research that attempts to elucidate how nanoscale pores govern expansive chemical reactions that cause cracking and damage in concrete, compromising the safety of roads, bridges, and other structures while driving up repair costs and public risks. By integrating advanced computational methods to study these complex processes with educational initiatives designed to fill the longstanding gap in materials science fundamentals within civil engineering, this project looks to empower future engineers to devise transformative mitigation strategies for concrete durability. The resulting insights will enable physics-based solutions for more durable concrete, thereby advancing the national interest in reliable infrastructure. Molecular simulations enhanced by well-tempered metadynamics and graph neural network autoencoders look to yield unique mechanistic insights into the crystallization of sulfate salts, the formation of silica-based swelling gels, and the precipitation of rust within nanopores. Additionally, a hierarchical multiscale framework combining a kinetic Monte Carlo algorithm with a machine learning regression model trained on ab initio data seeks to enable simulating steel corrosion at experimentally relevant timescales while accounting for the mesoscale structural heterogeneity of real steel. This project also looks to establish a first principles foundation for mitigating concrete deterioration, enabling the design of safer, longer lasting infrastructure, and reducing maintenance costs. Educational initiatives, including video series, workshops, curriculum development, and undergraduate research, seek to train a new generation of civil engineers fully prepared to tackle the multiscale, cross-disciplinary challenges revolving around modern infrastructure materials. By challenging or corroborating long-standing assumptions rooted in phenomenology and bulk thermodynamics, this effort seeks to deepen the understanding of concrete durability as well as inform other fields where nanoconfinement is pivotal, such as energy storage, biomineralization, and geomorphology. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.