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Bridging molecular-scale interfacial science with continuum-scale models
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DOI：10.1038/s41467-024-49598-y.png)
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摘要
En 中文
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.
Keyword:
SODIUM-CHLORIDE SOLUTIONS
DISSOLUTION KINETICS
ARSENOPYRITE DISSOLUTION
HETEROGENEOUS NUCLEATION
IRON(III) (HYDR)OXIDES
MINERAL DISSOLUTION
CALCIUM-CARBONATE
WATER
ACID
ADSORPTION
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期刊
IF:
15.7
论文数:
9.4W
被引数:
91.2W
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