Nanofluidics: Computational Methods and Applications

Nanofluidics is a subfield of nanotechnology that has emerged only during the past 2-3 decades. Nanofluidic device fabrication has now become reality, allowing the use of novel materials to construct nanotubes and 2D nanoslits down at the Angstrom scale, suggesting a confined environment for liquids and gases. There is a wide space waiting to be explored here. Advanced computational methods, from quantum to continuum, have been proposed, and new experimental processes have evolved. The study of macroscale phenomena has reached higher standards of accuracy by considering quantum effects, appropriately upscaled to practical dimensions. Research outcomes have been further boosted due to the evolution of numerical and statistical methods such as Machine Learning that could serve as valuable alternatives to simulations and/or experiments.

New experimental devices and techniques, along with fast and accurate multiscale simulation methods and machine learning predictions, constitute the framework for the future of nanofluidic research. Nanostructured surfaces, membrane science, and tribology are some indicative fields that are fundamentally approached by the nature of fluid/solid interactions. Having in mind that novel materials with extraordinary properties have emerged (i.e., graphene, boron-nitride geometries, perovskites, metal-organic frameworks), it is important to dive deeper into the hidden mechanisms, to aid applications towards energy production, catalysis, ion separation, and desalination.

Fluid flows in biological-inspired channels, carbon-based nanotubes, and 2D surfaces may have an unexpected behavior due to confinement and the presence of quantum phenomena not previously addressed by usual continuum simulations. Anomalous behavior of water and its solutions have also been a matter of research lately, especially by incorporating ab initio simulations and DFT. Research on heat and mass transfer in nanofluidic devices, as well as nanoparticle flows, has also given promising results.

This collection will be focused on publishing original research, review articles, mini-reviews, and perspectives, covering all aspects of nanofluidics. New computational techniques and simulation methods that advance our understanding of nanofluidic phenomena, and novel applications that can have a leading role in technology nowadays are welcome. Indicative topics include (among others):

• Theoretical approaches and numerical simulations (for example, ab-initio, DFT, Molecular Dynamics, Hybrid/Multiscale simulations)

• Statistical approaches at the nanoscale (e.g., Machine Learning)

• Fundamental processes (heat and mass transfer, electrical properties)

• Solid/liquid interactions

• Aqueous solutions

• Ionic Liquids

Keywords: nanofluidics, DFT, molecular dynamics, solid liquid interactions, nanostructured surfaces, Computational nanotechnology, Ionic liquids, heat and mass transfer

Important note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.