2 results
Now showing1 - 2 of 2
- Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: with files , Workshop GRK 2462 "Processes in Natural and Technical Particle-Fluid-Systems" (PintPFS) : 26th & 27th of September 2022, Hamburg, Germany : conference proceedings(2022-09-26); ; ; ; In the framework of Research Training Group GRK 2462 “Processes in Natural and Technical Particle-Fluid-Systems” (PintPFS), funded by the German Research Foundation (DFG), researchers from the fields of civil engineering, mechanical engineering, process engineering, and materials sciences investigate natural and technical Particle-Fluid-Systems (PFS) in an interdisciplinary approach. As PFS are ubiquitous in everyday life and relevant for many processes in industry, pharmacy, and food production, they represent a fascinating field of research with potential for promising and useful discoveries in many aspects.Publicationtype: Conference Proceedings416 2194 - Some of the metrics are blocked by yourconsent settings
Item type:Publication, Access status: without files , Osmotic Transport at the Aqueous Graphene and hBN Interfaces: Scaling Laws from a Unified, First-Principles Description(2021-09-28); ; ; Osmotic transport in nanoconfined aqueous electrolytes provides alternative venues for water desalination and "blue energy"harvesting. The osmotic response of nanofluidic systems is controlled by the interfacial structure of water and electrolyte solutions in the so-called electrical double layer (EDL), but a molecular-level picture of the EDL is to a large extent still lacking. Particularly, the role of the electronic structure has not been considered in the description of electrolyte/surface interactions. Here, we report enhanced sampling simulations based on ab initio molecular dynamics, aiming at unravelling the free energy of prototypical ions adsorbed at the aqueous graphene and hBN interfaces, and its consequences on nanofluidic osmotic transport. Specifically, we predicted the zeta potential, the diffusio-osmotic mobility, and the diffusio-osmotic conductivity for a wide range of salt concentrations from the ab initio water and ion spatial distributions through an analytical framework based on Stokes equation and a modified Poisson-Boltzmann equation. We observed concentration-dependent scaling laws, together with dramatic differences in osmotic transport between the two interfaces, including diffusio-osmotic flow and current reversal on hBN but not on graphene. We could rationalize the results for the three osmotic responses with a simple model based on characteristic length scales for ion and water adsorption at the surface, which are quite different on graphene and on hBN. Our work provides fundamental insights into the structure and osmotic transport of aqueous electrolytes on 2D materials and explores alternative pathways for efficient water desalination and osmotic energy conversion.Publicationtype: Journal Article88