Scaling behaviour for the water transport in nanoconfined geometries

2014/04/03 by Eliodoro Chiavazzo, Matteo Fasano, Pietro Asinari +1 · 2 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Carbon nanotube #Chemical physics #Chemistry #Computational chemistry #Diffusion #Material Dynamics and Properties #Materials science #Molecular dynamics #NMR spectroscopy and applications #Nanoparticle #Nanopore #Nanopore and Nanochannel Transport Studies #Nanotechnology #Phase (matter) #Physics #Scaling #Supercooling #Thermodynamics #Water flow #Water transport

paper · pdf · doi:10.1038/ncomms4565

openalex publication_date 2014/04/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

The transport of water in nanoconfined geometries is different from bulk phase and has tremendous implications in nanotechnology and biotechnology. Here molecular dynamics is used to compute the self-diffusion coefficient D of water within nanopores, around nanoparticles, carbon nanotubes and proteins. For almost 60 different cases, D is found to scale linearly with the sole parameter θ as D(θ) = D(B)[1+(D(C)/D(B)-1)θ], with DB and DC the bulk and totally confined diffusion of water, respectively. The parameter θ is primarily influenced by geometry and represents the ratio between the confined and total water volumes. The D(θ) relationship is interpreted within the thermodynamics of supercooled water. As an example, such relationship is shown to accurately predict the relaxometric response of contrast agents for magnetic resonance imaging. The D(θ) relationship can help in interpreting the transport of water molecules under nanoconfined conditions and tailoring nanostructures with precise modulation of water mobility.

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Cited by

• Physics-constrained Bayesian inference of state functions in classical density-functional theory
• Properties of water [wikipedia]

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