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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Classical Quantum Friction at Water-Carbon Interfaces.

Anna T Bui¹, Fabian L Thiemann^1,2,3, Angelos Michaelides¹

¹Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Road, CambridgeCB2 1EW, United Kingdom.

|January 10, 2023

Summary

This summary is machine-generated.

Quantum friction (QF) explains nanoscale water flow anomalies at water-carbon interfaces. Simulations show friction increases when solid dielectric properties match water

Keywords:

graphene liquid−solid friction liquid−solid interfaces molecular dynamics nanoscale water

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Area of Science:

Physical Chemistry
Materials Science
Nanotechnology

Background:

Friction at nanoscale water-carbon interfaces presents a significant challenge, with current theories and simulations failing to reconcile experimental observations of water flow.
Quantum friction (QF) has emerged as a theoretical framework to explain these discrepancies by accounting for nonadiabatic coupling between water's dielectric fluctuations and graphitic surfaces.

Purpose of the Study:

To investigate the validity of the quantum friction (QF) theory using a classical simulation model.
To explore the relationship between the dielectric properties of solid surfaces and friction at the nanoscale.
To elucidate the microscopic origins of friction at water-carbon interfaces.

Main Methods:

Development and utilization of a classical simulation model allowing adjustable dielectric spectra of solid surfaces.
Simulation of water-carbon interfaces to observe friction dynamics.
Analysis of the dielectric spectrum overlap between water (librational and Debye modes) and the solid surface.

Main Results:

Simulations provide evidence supporting the quantum friction (QF) framework.
An increase in friction was observed when the solid's dielectric spectrum features aligned with water's characteristic modes.
Microscopic analysis revealed that friction's contribution is more evident in the dynamics of the solid's charge density than in water's.

Conclusions:

The study supports the quantum friction (QF) theory as an explanation for friction anomalies at water-carbon interfaces.
The findings suggest that experimental detection of QF effects might be more readily observed through the response of the solid material rather than solely through the behavior of liquid water.