Research
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.
Molecular Geochemistry Facilities
Geochemistry group computer clusters; 42-node AMD and Apple clusters with 100 processors.
Red Sky is a 217-teraflop supercomputer at Sandia National Laboratories, comprised of SUN X6275 blades with 18,544 computing cores.
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Technical Staff
Louise J. Criscenti
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Randall T. Cygan
Distinguished Member of Technical Staff
Sandia National LaboratoriesGeochemistry Department
Other Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United Statespostal
Work Phone: 505-844-7216work
Work Fax: 505-844-7354workfax
Work Email: rtcygan@sandia.govINTERNET
Research Interests
Geochemistry, mineralogy, and materials science specializing in applications of chemical kinetics, mineral equilibria, molecular spectroscopy, and molecular simulation to complex multicomponent and multiphase systems
- Molecular simulation of environmental materials and processes
- Characterization and spectroscopy of surfaces and interfaces
- Zeolites and clay minerals
- NMR, XPS, and vibrational spectroscopies
- Adsorption of chemical species on soil minerals
- Carbon capture and carbon dioxide sequestration
- Hydrolysis kinetics of minerals
- Dissolution mechanisms of minerals
- Novel materials for lithium ion batteries
- Advanced materials for water treatment
- Gas hydrates and clathrates
- Geochemical reaction path modeling
- Materials for art preservation
- Solubility of gases in fluids
- Cation diffusion in silicate minerals
- Shock metamorphism of silicate minerals
Education
- Ph.D. in Geochemistry and Mineralogy (1983)
Pennsylvania State University, University Park, Pennsylvania, USA
- M.S. in Geochemistry and Mineralogy (1980)
Pennsylvania State University, University Park, Pennsylvania, USA
- B.S. in Chemistry, minor in Geology (1977)
University of Illinois at Chicago, Chicago, Illinois, USA
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Jeffery A. Greathouse
Sandia National LaboratoriesGeochemistry Department
Work Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United Stateswork
Work Phone: 505-284-4895work
Work Fax: 505-844-7354workfax
Work Email: jagreat@sandia.govINTERNET
Capabilities
- Atomistic simulation with applications to geochemistry and materials science.
- Molecular dynamics (classical and ab initio).
- Grand canonical Monte Carlo.
- Quantum chemistry (density functional theory).
Layered Minerals
The aim of this research is to determine the equilibrium structure and dynamics of water and ions adsorbed to charged clay minerals using classical simulations based on validated clay force fields. Density functional theory is used to determine the local structure and vibrational dynamics of layer and surface hydroxyl groups, which aids in force field development. Using classical molecular dynamics simulations, one can examine the motion of ions and molecules in clay pores on a nanosecond timescale.
Metal-Organic Frameworks
Recently, a new class of nanoporous coordination polymers known as metal organic frameworks (MOFs) was created that have immense potential for understanding and exploiting molecular interactions in pores. MOFs are crystalline materials with tunable, monolithic pore sizes and cavity properties. Their properties exceed those of virtually all other porous materials, including the lowest density and highest surface area for a crystalline material, tunable photoluminescence, and high capacity for molecular adsorption. We have developed a flexible force field for modeling MOFs to enable simulation of properties such as reactivity, vibrational properties, and mechanical properties. Click here for information on this project.
Radiation Damage to Nuclear Waste Form Materials
The effect of radiation damage on candidate nuclear waste form materials is of great interest in the design of nuclear waste disposal processes. We use molecular dynamics simulation to study a material’s ability to resist radiation damage. In particular, the initial damage and self-healing of materials such as silica glass and ceramics have been simulated.
Gas Hydrates
Gas hydrates are receiving much attention as a potential energy source (methane), medium for energy storage (hydrogen, methane) and sequestration (carbon dioxide). We used molecular dynamics simulation to study the thermal expansion and vibrational properties of natural gas hydrates.
Postdocs and Students
Marie Parkes
Stephanie Teich-McGoldrick
Todd Zeitler
Computer Software R&D Staff
David B. Hart
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