Solid/Water Interfaces

Principal Investigators: Maria Chan, Giulia Galli, Francois Gygi, Monica Olvera de la Cruz, Paul Fenter (experimentalist) and John Mitchell (experimentalist)

Atomistic Structure

  • Liquid water and salt solutions
  • Bulk solids
  • Liquid-solid interfaces

Target properties

  • Interfacial XRD structure factor
  • Diffusive ion distribution at interfaces

Approximations and models to be validated

  • Interatomic interactions (including type of DFT and interatomic potentials)
  • Structure factor model
  • Electrostatic model
  • Numerical approximations