The last decade has seen a huge surge of studies on predicting subsurface environment evolution caused by emerging environmental concerns associated with subsurface exploitation for energy related applications (e.g., geothermal energy, enhanced oil recovery, H2 storage, CO2 sequestration, and nuclear waste disposal). Additionally, as the intersection of human activity and the environment continues to grow, predicting the impact of both natural and human-made products on land and in the atmosphere (e.g., mineral aerosols, nanoparticle transport/reactivity) is necessary to determine sustainable paths to achieve long-term energy and health security.

The accuracy of such predictions relies on reaction mechanisms, chemical kinetics, and reactant transport in natural materials. Most valuable are the models which allow to use fundamental material properties with minimal fitting parameters. However, it remains a great challenge to derive macroscopic reactivity of subsurface systems, since the temporal and spatial scale of interconnected processes span several orders of magnitude from nanometers to meters. The main goal of this Research Topic is to gather reports on studies which bring together molecular scale phenomena and their impact on the macroscopic world.

This Research Topic is focused on recent studies of mineral interfaces and subsurface-relevant porous materials that highlight the significant advances in understanding reactivity on molecular level, identify methodologies to incorporate this knowledge on pore-scale, and ultimately yield robust quantitative kinetics on macroscale.

We are specifically interested in submissions that incorporate molecular-scale-derived understanding in pore-scale theoretical and experimental studies, uncover fundamental phenomena which lead to enhanced or suppressed reactivity on the macroscale, and highlight the knowledge gaps in upscaling methods. The contributed manuscripts that report on a combination of characterization, experimental, data processing, and modeling methods are encouraged. The subject includes:

- Mineral crystallization including nucleation (heterogeneous, homogeneous, non-classical), growth, and dissolution

- Ion adsorption, water structure, ionic clusters in solutions and solution structure on mineral-water interface

- Reactive transport in porous media with high porosity gradients: dual porosity, multiscale porosity

- Molecular scale mineral dissolution and precipitation: surface instabilities, mineral morphology, crystallographic face-specific reaction rates

- Reaction kinetics in presence of impurity ions and/or organic molecules, and their incorporation into the solid structure

- Reactive transport studies assessing coupled geochemical processes in energy-related applications

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Frontiers in Water

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