Domaines
Physics of liquids
Non-equilibrium Statistical Physics
Kinetic theory ; Diffusion ; Long-range interacting systems
Nanophysics, nanophotonics, 2D materials and van der Waals heterostructures,, surface physicss, new electronic states of matter
Type of internship
Théorique, numérique Description
Water transport through carbon nanochannels can exhibit exceptionally
low friction, yet experiments reveal strong dependences on nanotube radius, confinement and
electronic properties. A
promising explanation is quantum nanoscale friction, where charge fluctuations in water exchange
momentum with electronic excitations in the carbon surface, possibly driven by its
dynamical response.
This Master project will extend this framework from graphene to
carbon nanotubes and realistic nanoporous carbons. Using
molecular dynamics, the student will compare non-polarizable,
metallic constant-potential and Drude-polarizable descriptions of
the carbon wall to disentangle the effects of roughness, curvature,
confinement and electronic response, establishing how confinement modifies the
coupling between water dynamics and the carbon substrate.
The approach will then be transferred to realistic templated nanoporous carbons with
controlled pore size and disorder, designed in our group in a previous thesis. Friction and
permeability will be related to structural descriptors such as pore size, curvature and defect
density, as well as to the electronic response of the carbon framework. Machine-learning
analysis of the simulation database will identify the descriptors that best predict nanofluidic
transport, providing a route toward AI-assisted design of carbon materials with optimized
water-transport properties.
Contact
Marco Saitta