High-throughput molecular simulations reveal the origin of ion free energy barriers in graphene oxide membranes
Christopher D. Williams, Flor R. Siperstein, Paola Carbone
Abstract
inside the membrane, which can have as few as 3 coordinated water molecules, compared to 7 in bulk solution. Thus, even if the membranes have an average pore size larger than the ion's hydrated diameter, the significant presence of pores whose size is smaller than the hydrated diameter creates bottlenecks for the permeation process.
Topics & Concepts
GrapheneOxideDesalinationMembraneMaterials scienceNanotechnologyThroughputIonChemistryComputer scienceTelecommunicationsOrganic chemistryBiochemistryMetallurgyWirelessGraphene research and applicationsMembrane Separation TechnologiesNanopore and Nanochannel Transport Studies