Thesis / Dissertation

Atomistic simulation-informed continuum models for ion distribution in water-filled graphene nanoslits and at graphene surfaces

Peiyao Wang, Zhe Liu (ed.)

Published : 2020

Abstract

Aqueous electrolytes confined in nanoporous materials are involved in many biological and technological systems. Both atomistic simulation and experiments have revealed that the non-classical solvation state, ion spatial location, or in-pore density of electrolyte can emerge in nanoconfinement. The ability to develop quantitative models to describe the microscopic structure of nanoconfined electrolytes is crucial to allow the new nanoscience to be readily harvested for future engineering design. Although atomistic simulations can predict a detailed microscopic structure for nanoconfined aqueous electrolytes, the limited model size and time scale of atomistic simulations make it difficult to ..

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University of Melbourne Researchers