A molecular simulation study into the stability of hydrated graphene nanochannels used in nanofluidics devices
Christopher D. Williams, Zixuan Wei, Mohd Rafie bin Shaharudin, Paola Carbone
Abstract
, much higher than bulk liquid water. Although this finding conflicts with most classical MD simulations, which predict in-plane order and arrested dynamics, it is supported by experiments and recently published first-principles MD simulations. Classical simulations can therefore be used to predict the properties of water confined in sub-nanometre graphene channels, providing sufficiently realistic molecular models and accurate intermolecular potentials are employed.
Topics & Concepts
Nanofluidicsvan der Waals forceMolecular dynamicsGrapheneChemical physicsSolvationConfined waterMaterials scienceNanotechnologyMonolayerDiffusionChemistryThermodynamicsIonComputational chemistryMoleculePhysicsOrganic chemistryNanopore and Nanochannel Transport StudiesGraphene research and applicationsMembrane-based Ion Separation Techniques