Publication: Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction
Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction
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Tocci, G., Bilichenko, M., Joly, L., & Iannuzzi, M. (2020). Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction. Nanoscale, 12, 10994–11000. https://doi.org/10.1039/d0nr02511a
Abstract
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Abstract
Despite relevance to water purification and renewable energy conversion membranes, the molecular mechanisms underlying water slip are poorly understood. We disentangle the static and dynamical origin of water slippage on graphene, hBN and MoS2 by means of large-scale ab initio molecular dynamics. Accounting for the role of the electronic structure of the interface is essential to determine that water slips five and eleven times faster on graphene compared to hBN and to MoS2, respectively. Intricate changes in the water energy landscap
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- Tocci, Gabriele
- Bilichenko, Maria
- Joly, Laurent
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Citations
Tocci, G., Bilichenko, M., Joly, L., & Iannuzzi, M. (2020). Ab initio nanofluidics: disentangling the role of the energy landscape and of density correlations on liquid/solid friction. Nanoscale, 12, 10994–11000. https://doi.org/10.1039/d0nr02511a
