Geochemistry, mineralogy, and materials science specializing in application of chemical kinetics, mineral equilibria, molecular spectroscopy, and molecular simulation to complex multicomponent and multiphase systems; particular emphasis on the use of molecular simulation and various spectroscopies to understand material behavior.
Atomistic simulation with applications to geochemistry, materials science, and related areas.
- Ion-ion and ion-surface potential of mean force calculations
- Molecular dynamics (classical and ab initio)
- Grand canonical Monte Carlo
- Quantum chemistry (density functional theory)
- Upscaling from atomistic to continuum-scale models
- Aqueous speciation, solubility and reactive transport modeling
- Adsorption and surface complexation modeling
- Validation with spectroscopy (nuclear magnetic resonance, inelastic neutron scattering, infrared/Raman)
Molecular Geochemistry Facilities
Red Sky is a 217-teraflop supercomputer at Sandia National Laboratories, comprised of SUN X6275 blades with 18,544 computing cores.
Geochemistry group computer clusters; 28 node AMD and Intel clusters with 192 processors.