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Showing 1–5 of 5 results
Advanced filters: Author: Rodolphe Vuilleumier Clear advanced filters

  • Proton conduction in both water and other hydrogen-bonded liquids occurs through successive proton transfers along the hydrogen-bond network. But first-principles simulations have revealed that the mechanism by which this occurs in orthophosphoric acid has some unusual features.

    • Rodolphe Vuilleumier
    • Daniel Borgis
    News & Views
    Nature Chemistry
    Volume: 4, P: 432-433

  • The origins of the different charging processes observed in graphene and boron-nitride nanofluidics are still under debate. Here, using ab-initio molecular dynamics, the authors show that hydroxide species in water exhibits physisorption on graphene but strong chemisorption on boron-nitride.

    • Benoît Grosjean
    • Marie-Laure Bocquet
    • Rodolphe Vuilleumier
    ResearchOpen Access
    Nature Communications
    Volume: 10, P: 1-8

  • The solvation behaviour of CO2 in carbonate melts is important from both a geochemical point of view and with respect to its electroreduction. Now, simulations have shown that solvation of CO2 in molten CaCO3 leads to the formation of the pyrocarbonate anion, C2O52–, which significantly enhances the transport of CO2 via a Grotthuss-like mechanism.

    • Dario Corradini
    • François-Xavier Coudert
    • Rodolphe Vuilleumier
    Research
    Nature Chemistry
    Volume: 8, P: 454-460

  • Water’s pivotal role is tied to the quantum nature of its hydrogen bond dynamics. Here, the authors investigate the thermal behavior of the protonated water hexamer through accurate path integral molecular dynamics, revealing that near-room temperature conditions are optimal for proton transfer.

    • Félix Mouhat
    • Matteo Peria
    • Michele Casula
    ResearchOpen Access
    Nature Communications
    Volume: 14, P: 1-11