Water on silica nanofluidic devices: molecular dynamics simulations and NMR response

• Grant number: 21/10501-3
• Support Opportunities: Scholarships in Brazil - Doctorate (Direct)
• Start date: October 01, 2021
• End date: June 08, 2023
• Field of knowledge: Physical Sciences and Mathematics - Physics - Condensed Matter Physics
• Principal Investigator: Caetano Rodrigues Miranda
• Grantee: João Victor Vilela Cassiano
• Host 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

Silica nanotubes and nanochannels are ideal systems for nanofluidic studies. It is currently possible to synthesize these materials with reasonable control of the walls' pore diameter and functionalization. Using Nuclear Magnetic Resonance (NMR), experimentalists can assess water's behavior confined in such systems and infer about the transport and structural properties. This project will use classical molecular dynamics simulations to study waterand ions confined in silica nanotubes. Analyzing the structure, diffusion, rotational, and translational dynamics, NMR's essential information can be characterized (e.g., spin transverse relaxation times). The water dynamic sover distinct nanoconfined environments within silica nanoporous will be explored. (AU)