Bridging molecular-scale interfacial science with continuum-scale models

• Published in: Nature communications Vol. 15; no. 1; pp. 5326 - 14
• Main Authors: Ilgen, Anastasia G., Borguet, Eric, Geiger, Franz M., Gibbs, Julianne M., Grassian, Vicki H., Jun, Young-Shin, Kabengi, Nadine, Kubicki, James D.
• Format: Journal Article
• Language: English
• Published: London Nature Publishing Group UK 22.06.2024; Nature Publishing Group; Nature Portfolio
• Subjects: 140/125; 140/133; 639/638/169; 639/638/563/606; 704/2151/209; Chemical reactions; Clean energy; computational chemistry; environmental chemistry; geochemistry; Humanities and Social Sciences; INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; Interfaces; multidisciplinary; Perspective; Radioactive waste disposal; Radioactive wastes; Reaction mechanisms; Renewable energy; Scale models; Science; Science (multidisciplinary); Surface properties; Waste management
• ISSN: 2041-1723; 2041-1723
• DOI: 10.1038/s41467-024-49598-y

Solid–water interfaces are crucial for clean water, conventional and renewable energy, and effective nuclear waste management. However, reflecting the complexity of reactive interfaces in continuum-scale models is a challenge, leading to oversimplified representations that often fail to predict real-world behavior. This is because these models use fixed parameters derived by averaging across a wide physicochemical range observed at the molecular scale. Recent studies have revealed the stochastic nature of molecular-level surface sites that define a variety of reaction mechanisms, rates, and products even across a single surface. To bridge the molecular knowledge and predictive continuum-scale models, we propose to represent surface properties with probability distributions rather than with discrete constant values derived by averaging across a heterogeneous surface. This conceptual shift in continuum-scale modeling requires exponentially rising computational power. By incorporating our molecular-scale understanding of solid–water interfaces into continuum-scale models we can pave the way for next generation critical technologies and novel environmental solutions. Chemistry at solid-water interfaces is crucial for all aspects of human life. Here, authors propose to use a probability-based paradigm for formalizing chemical reactions at solid-water interfaces in continuum scale models.