Subpore-mediated tunable water absorption in nanoparticle-based materials

MY Yang and L Guo and XH Wu and N Li and XH Li and N Zhang, INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER, 231, 125811 (2024).

DOI: 10.1016/j.ijheatmasstransfer.2024.125811

In the quest for advanced energy-efficient materials, a reversible adsorption process of water on nanoparticles presents a promising avenue for enhancing the thermal insulation and absorption capabilities of nanoparticlebased materials. Molecular dynamics simulation is carried out to elucidate the intricate water absorption dynamics at the nanoscale. Nanoparticles featuring subpore structures - rather than the conventional ideal spherical models - are utilized to investigate water absorption behavior. Our findings delineate absorption mechanisms - surface adsorption (Mg/M0 of 1.00 with specific area of 632.5 m2/g), transition (Mg/M0 of 0.75 with specific area of 897.0 m2/g), and penetration (Mg/M0 of 0.59 and 0.47, with specific area of 1003.0 and 1160.0 m2/g, respectively) - underscoring the critical role of subpore configurations in modulating these processes. Notably, an optimal nanoparticle structural parameter is identified, optimizing the balance between water adsorption capacity and thermal insulation properties. We unveil a novel mediating effect of subpores that significantly counters the formation of water bridges between nanoparticles - an inevitability in nanoporous materials - thus bolstering material stability and performance. The insights gained from this study shed light on the fundamental mechanisms governing water-nanoparticle interactions.

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