Computational nanofluidics studies on the confinement effects on fluid-solid interfaces

• Grant number: 19/21430-0
• Support type: Scholarships in Brazil - Post-Doctorate
• Effective date (Start): April 01, 2020
• Effective date (End): March 31, 2022
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal researcher: Caetano Rodrigues Miranda
• Grantee: Henrique Musseli Cezar
• Home Institution: Instituto de Física (IF). Universidade de São Paulo (USP). São Paulo , SP, Brazil
• Associated research grant: 17/02317-2 - Interfaces in materials: electronic, magnetic, structural and transport properties, AP.TEM

Abstract

The understanding of the transport of water and aqueous electrolyte solutions at the nanoscale is of great importance for the development of future applications in nanofluidics. In particular, phenomena which involves water desalination, fast water diffusion, ion selectivity, among others. Functionalized silica and PDMS nanochannels are the most promising channels for these devices. Using a combination of first principles calculations, non-equilibrium molecular dynamics and lattice Boltzmann method, we will investigate the transport properties of water and brine confined in silica nanopores and nanoslits functionalized by hydrophobic and hydrophilic regions under the action of external agents (electric field and pressure). In this way, the rectification current phenomena at different concentrations can be observed. The dynamics of those systems will be analyzed by time correlation functions and the effects of the topological network of water. This is a challenging project, which we believe can guide us to the design of new nanofluidic devices and understand the molecular mechanisms underlying the transport at the nanoscale.