Computing: Spokane Cluster

The Spokane cluster is dedicated to molecular and thermodynamic modeling areas as applied to real-world geochemical problems and applications in solution, at mineral surfaces, and in the solid state.

Scientific consultants with scientific expertise and established publication records are available to collaborate on research topics such as molecular and crystalline structures, energetics, and thermodynamics of systems as well as kinetics for certain kinds of elementary chemical reactions, such as electron transfer. Calculations can be performed as either a stand-alone activity or in support of experimental or spectroscopic measurements. Thermodynamic and kinetic geochemical codes are available as well as multidimensional geochemical reaction/transport codes for numerical experiments or simulation of intermediate-scale flow and transport experiments.

All Related Publications Related Publications

1. Identification of Fragile Microscopic Structures during Mineral Transformations in Wet Supercritical CO2.
2. The Aqueous Ca2+ System, in Comparison with Zn2+, Fe3+, and Al3+: An Ab Initio Molecular Dynamics Study.
3. Rotor Design for High Pressure Magic Angle Spinning Nuclear Magnetic Resonance.
4. Effect of Surface Site Interactions on Potentiometric Titration of Hematite (α-Fe2O3) Crystal Faces.
5. Near-Infrared Spectroscopic Investigation of Water in Supercritical CO2 and the Effect of CaCl2.

All Related Research Highlights Related Research Highlights

1. EMSL tools reveal morphology, growth mechanisms of precipitates from scCO₂ storage (Rods and rosettes)
2. New finding shows a research area to expand in EMSL Radiochemistry Annex (Promising Science for Plutonium Cleanup )
3. Shewanella proteins could be used to generate energy or immobilize contaminants (Wired Microbe Conducts Electricity)
4. A new approach to calculating uranium diffusion challenges traditional equations (An Atom's Eye View of Diffusion)
5. Computer code provides detailed predictions of highly charged ions in water (Investigating Iron Ions)