Energy and Climate
Energy and ClimateClimate/EnvironmentCarbon ManagementMolecular Geochemistry

Molecular Geochemistry

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.

Capabilities

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.

Geochemistry Molecular Modeling Publications

Layered Minerals

  • R.T. Cygan, J.E. Post, P.J. Heaney, and J.D. Kubicki (2012) Molecular models of birnessite and related hydrated layered minerals. American Mineralogist, 97(8-9), 1505-1514. http://dx.doi.org/10.2138/am.2012.3957
  • R.T. Cygan, V.N. Romanov, and E.M. Myshakin (2012) Molecular simulation of carbon dioxide capture by montmorillonite using an accurate and flexible force field. Journal of Physical Chemistry C, 116(24), 13079-13091. http://dx.doi.org/10.1021/jp3007574
  • J.A. Greathouse and R.T. Cygan. (2012) Molecular Simulations of Clay Minerals. in Handbook of Clay Science, F. Bergaya and B.K.G. Theng, Eds., Elsevier, in press.
  • J.A. Greathouse, D.B. Hart, M.E. Ochs (2012) Alcohol and Thiol Adsorption on (Oxy)hydroxide and Carbon Surfaces: Molecular Dynamics Simulation and Desorption Experiments. Journal of Physical Chemistry C, 116, 26756-26764. http://dx.doi.org/10.1021/jp305275q
  • S.L. Teich-McGoldrick, J.A. Greathouse, R.T. Cygan. (2012) Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects. Journal of Physical Chemistry C, 116, 15099-15107. http://dx.doi.org/ 10.1021/jp303143s
  • T.R. Zeitler, J.A. Greathouse, and R.T. Cygan, (2012) Effects of Thermodynamic Ensembles and Mineral Surfaces on Interfacial Water Structure. Physical Chemistry Chemical Physics, 14(5), 1728-1734. http://dx.doi.org/10.1039/C2CP22593J
  • G. Zhang, Z. Wei, R.E. Ferrell, S.J. Guggenheim, R.T. Cygan, and J. Luo (2010) Evaluation of the elasticity normal to the basal plane of non-expandable 2:1 phyllosilicates by nanoindentation. American Mineralogist, 95(5-6), 863-869. http://dx.doi.org/10.2138/am.2010.3398
  • R.T. Cygan, J.A. Greathouse, H. Heinz, A.G. Kalinichev (2009) Molecular models and simulations of layered materials. Journal of Materials Chemistry, 19(17), 2470-2481. http://dx.doi.org/10.1039/b819076c
  • J.A. Greathouse, J.S. Durkin, J.P. Larentzos, R.T. Cygan (2009) Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates. Journal of Chemical Physics, 130(13), 134713. http://dx.doi.org/10.1063/1.3103886
  • N.W. Ockwig, J.A. Greathouse, J.S. Durkin, R.T. Cygan, L.L. Daemen, and T.M. Nenoff (2009) Nanoconfined water in magnesium-rich 2:1 phyllosilicates. Journal of the American Chemical Society, 131(23), 8155-8162. http://dx.doi.org/10.1021/ja900812m
  • J.P. Larentzos, J.A. Greathouse, and R.T. Cygan (2007) An ab initio and classical molecular dynamics investigation of the structural and vibrational properties of talc and pyrophyllite. Journal of Physical Chemistry C, 111(34), 12752-12759. http://dx.doi.org/10.1021/jp072959f
  • I.F. Vasconcelos, B.A. Bunker, and R.T. Cygan (2007) Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite. Journal of Physical Chemistry C, 111(18), 6753-6762. http://dx.doi.org/10.1021/jp065687
  • P.S. Braterman and R.T. Cygan (2006) Vibrational spectroscopy of brucite: A molecular simulation investigation. American Mineralogist, 91(7), 1188-1196. http://dx.doi.org/10.2138/am.2006.2094
  • J.A. Greathouse and R.T. Cygan (2006) Water structure and aqueous uranyl (VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations. Environmental Science & Technology, 40(12), 3865-3871. http://dx.doi.org/10.1021/es052522q
  • J.A. Greathouse and R.T. Cygan (2005) Molecular dynamics simulation of uranyl(VI) sorption equilibria onto an external montmorillonite surface. Physical Chemistry Chemical Physics, 7(20), 3580-3586. http://dx.doi.org/10.1039/b509307d
  • J. Wang, A.G. Kalinichev, R.J. Kirkpatrick, and R.T. Cygan (2005) Structure, energetics, and dynamics of water adsorbed on the muscovite (001) surface: A molecular dynamics simulation. Journal of Physical Chemistry B, 109(33), 15893-15905. http://dx.doi.org/10.1021/jp045299c

 

Ion Pairing, Surface Speciation, and Thermodynamics

  • L.J. Criscenti and R.T. Cygan (2012) Molecular simulations of carbon dioxide and water: Cation solvation. Environmental Science & Technology, 116, in press.  http://dx.doi.org/10.1021/es301608c
  • Katz, L.E., Criscenti, L.J., Chen, C.C., Larentzos, J.P., and Liljestrand, H.M. (2012) Temperature effects on alkaline earth metal ions adsorption on gibbsite:  Approaches from macroscopic sorption experiments and molecular dynamics simulations.  Journal of Colloid and Interface Science, http://dx.doi.org/10.1016/j.jcis.2012.05.011
  • Leung, K. and Criscenti, L.J. (2012) Predicting the pKa of a goethite hydroxyl group from first principles.  Journal of Physics:  Condensed Matter, invited, http://dx.doi.org/10.1088/0953-8984/24/12/124105
  • Leung, K., Nielsen, I. M. B., and Criscenti, L. J. (2009) Elucidating the bimodal acid-base behavior of the water-silica interface from first principles. Journal of American Chemical Society, 131, 18358-18365. http://dx.doi.org/10.1021/ja906190t  
  • Carroll, S., S. Roberts, L.J. Criscenti, and P.A. O’Day (2008) Surface Complexation Model for Strontium Sorption to Amorphous Silica and Goethite. Geochemical Transactions, 9, article 2. http://dx.doi.org/10.1186/1467-4866-9-2
  • Goldberg, S. and L.J. Criscenti (2008) Modeling adsorption of heavy metals and metalloids by soil components.In: Biophysico-chemical processes of heavy metals and metalloids in soil environments. A. Violante, P. M. Huang, and G. Gadd (eds.), John Wiley and Sons, Chichester, England.
  • Larentzos, J. P. and Criscenti, L. J. (2008) A molecular dynamics study of alkaline earth metal-chloride complexation in aqueous solution.  Journal of Physical Chemistry B, 112(45), 14243-14250.
  • Xu, M., J. P. Larentzos, M. Roshdy, L.J. Criscenti, and H. C. Allen (2008) Aqueous divalent metal-nitrate interactions: hydration versus ion pairing. Physical Chemistry Chemical Physics, 10, 4793-4801.
  • Goldberg, S., L.J. Criscenti, D.R. Turner, J. A. Davis, and K. J. Cantrell (2007) Adsorption-desorption processes in subsurface reactive transport modeling. Vadose Zone Journal, 6, 407-435.
  • Criscenti, L.J., J.D. Kubicki, and S.L. Brantley (2006) Silicate glass and mineral dissolution:  calculated reaction paths and activation energies for hydrolysis of a Q3 Si by H3O+ using ab initio methods. Journal of Physical Chemistry A, 110, 198-206. http://dx.doi.org/10.1021/jp044360a
  • Criscenti, L. J., S. L. Brantley, K. T. Mueller, N. Tsomaia, and J. D. Kubicki (2005) Theoretical and 27Al CPMAS NMR Investigation of Aluminum Coordination Changes During Aluminosilicate Dissolution. Geochimica et Cosmochimica Acta, 69, 2205-2220. http://dx.doi.org/10.1016/j.gca.2004.10.020
  • L.J. Criscenti, R.T. Cygan, A.S. Kooser, and H.K. Moffat (2008) Water and halide adsorption to corrosion surfaces:  Molecular simulations of atmospheric interactions with aluminum oxyhydroxide and gold.  Chemistry of Materials, 20(14), 4682-4693.  http://dx.doi.org/10.1021%2Fcm702781r
  • R.T. Cygan, C.T. Stevens, R.W. Puls, S.B. Yabusaki, R.D. Wauchope, C.J. McGrath, C.J., G.P. Curtis, M.D. Siegel, L.A. Veblen, and D.R. Turner (2007) Research activities at U.S. government agencies in subsurface reactive transport modeling.  Vadose Zone Journal, 6(4), 805-822.  http://dx.doi.org/10.2136/vzj2006.0091
  • T.D. Perry, R.T. Cygan, and R. Mitchell (2007) Molecular models of a hydrated calcite mineral surface.  Geochimica et Cosmochimica Acta, 71(24), 5876-5887.  http://dx.doi.org/10.1016/j.gca.2007.08.030
  • K.J. Johnson, R.T. Cygan, and J.B. Fein (2006) Molecular simulations of metal adsorption to bacterial surfaces.  Geochimica et Cosmochimica Acta, 70(20), 5075-5088.  http://dx.doi.org/10.1016/j.gca.2006.07.028
  • T.D. Perry, R.T. Cygan, and R. Mitchell (2006) Molecular models of alginic acid:  Interactions with calcium ions and calcite surfaces.  Geochimica et Cosmochimica Acta, 70(14), 3508-3532.  http://dx.doi.org/10.1016/j.gca.2007.08.030
  • S.J. Altman, M.L. Rivers, M. Reno, R.T. Cygan, and A.A. McLain (2005) Characterization of sorption sites on aggregate soil samples using synchrotron X-ray computerized microtomography.  Environmental Science & Technology, 39(8), 2679-2685.  http://dx.doi.org/10.1021/es049103y

 

Gas Hydrates

  • J.S. Clawson, R.T. Cygan, T.M. Alam, K. Leung, and S.B. Rempe (2010) Ab initio study of hydrogen storage in water clathrates.  Journal of Computational and Theoretical Nanoscience, 7(12), 2602-2606.  http://dx.doi.org/10.1166/jctn.2010.1648
  • J.A. Greathouse, R.T. Cygan, R.A. Bradshaw, E.H. Majzoub, and B.A. Simmons (2007) Computational and spectroscopic studies of dichlorofluroethane hydrate structure and stability.  Journal of Physical Chemistry C, 111(45), 16787-16795.  http://dx.doi.org/10.1021/jp072968o
  • J.A. Greathouse, R.T. Cygan, and B.A. Simmons (2006) Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation.  Journal of Physical Chemistry B, 110(13), 6428-6431.  http://dx.doi.org/10.1021/jp060471t

 

Nanoporous Materials

  • Hou, Y., Fang, X., Kwon, K., Criscenti, L.J., Davis, D., Lambert, T. and Nyman, M. (accepted) Computational and Experimental Characterization and Corroboration of a Cagelike Fe15 Polycation. European Journal of Inorganic Chemistry, Special Issue for Mike Pope’s 80th birthday.
  • Zeitler, T. and Criscenti, L.J. (accepted) Classical Potentials for Nuclear Materials. Chapter for OECD/NEA Volume on Multi-scale Materials Modeling. Invited by V. Tikare, Chair of OECD NEA Expert Group on Multi-scale Materials Modeling.
  • S.T. Meek, S.L. Teich-McGoldrick, J.J. Perry, J.A. Greathouse, and M.D. Allendorf.  (2012) Effects of Polarizability on the Adsorption of Noble Gases at Low Pressures in Monohalogenated Isoreticular Metal-Organic Frameworks. Journal of Physical Chemistry C, 116, 19765-19772. http://dx.doi.org/10.1021/jp303274m
  • A.L. Robinson, V. Stavila, T.R. Zeitler, M.I. White, S.M. Thornberg, J.A. Greathouse, M.D. Allendorf. (2012) Ultrasensitive Humidity Detection Using Metal–Organic Framework-Coated Microsensors. Analytical Chemistry, 84, 7043-7051. http://dx.doi.org/10.1021/ac301183w
  • T. Van Heest, S.L. Teich-McGoldrick, J.A. Greathouse, M.D. Allendorf, D.S. Sholl. (2012) Identification of metal-organic framework materials for adsorption separation of rare gases: Applicability of IAST and effects of inaccessible framework regions. Journal of Physical Chemistry C, 116, 13183-13195. http://dx.doi.org/ 10.1021/jp302808j
  • T.R. Zeitler, M.D. Allendorf, J.A. Greathouse (2012) Grand Canonical Monte Carlo Simulation of Low-pressure Methane Adsorption in Nanoporous Framework Materials for Sensing Applications.  Journal of Physical Chemistry C, in press.  http://dx.doi.org/10.1021/jp208596e
  • D.F. Sava, M.A. Rodriguez, K.W. Chapman, P.J. Chupas, J.A. Greathouse, P.S. Crozier, and T.M. Nenoff, (2011) Capture of Volatile Iodine, a Gaseous Fission Product, by Zeolitic Imidazolate Framework-8. Journal of the American Chemical Society, 133(32), 12398-12401.  http://dx.doi.org/10.1021/ja204757x
  • S.T. Meek, J.J. Perry, S. Teich-McGoldrick, J.A. Greathouse, and M.D. Allendorf (2011) Complete Series of Mono-Halogenated Isoreticular Metal-Organic Frameworks: Synthesis and the Importance of Activation Method.  Crystal Growth & Design, 23, 249-267.  http://dx.doi.org/10.1021/cg201136k
  • S.T. Meek, J.A. Greathouse, and M.D. Allendorf (2011) Metal-Organic Frameworks: A Rapidly Growing Class of Versatile Nanoporous Materials.  Advanced Materials, 23, 249-267.  http://dx.doi.org/10.1002/adma.201002854
  • J.A. Greathouse, N.W. Ockwig, L.J. Criscenti, T.R. Guilinger, P. Pohl, and M.D. Allendorf (2010) Computational screening of metal-organic frameworks for large-molecule chemical Sensing.  Physical Chemistry Chemical Physics,12(39), 12621-12629.   http://dx.doi.org/10.1039/C0CP00092B
  • R.K. Raghunandan, J.L. Herberg, B. Jacobs, A. Highley, R. Behrens, N.W. Ockwig, J.A. Greathouse, and M.D. Allendorf (2009) Metal-organic frameworks as templates for nanoscale NaAlH4.  Journal of the American Chemical Society, 131(37), 13198-13199.  http://dx.doi.org/10.1021/ja904431x
  • J.A. Greathouse and M.D. Allendorf (2009) Adsorption and separation of noble gases by IRMOF-1:  Grand canonical Monte Carlo simulations.  Industrial & Engineering Chemistry Research.  48(7), 3425-3431.  http://dx.doi.org/10.1021/ie801294n
  • J.A. Greathouse and M.D. Allendorf (2008) Force field validation for molecular dynamics simulations of IRMOF-1 and other isoreticular zinc carboxylate coordination polymers.  Journal of Physical Chemistry C, 112, 5795-5802.  http://dx.doi.org/10.1021/jp076853w
  • N.W. Ockwig, R.T. Cygan, L.J. Criscenti, and T.M. Nenoff (2008) Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites.  Physical Chemistry Chemical Physics, 10(6), 800-807.  http://dx.doi.org/10.1039/b711949f
  • N.W. Ockwig, R.T. Cygan, M.A. Hartl, L.L. Daemen, and T.M. Nenoff (2008) Incoherent inelastic neutron scattering studies of nanoconfined water in clinoptilolite and heulandite zeolites.  Journal of Physical Chemistry C, 112(35), 13629-13634.  http://dx.doi.org/10.1021%2Fjp803770v
  • T.M. Nenoff, N.W. Ockwig, R.T. Cygan, T.M. Alam, K. Leung, J.D. Pless, H. Xu, M.A. Hartl, and L.L. Daemen (2007) Role of water in selectivity of niobate-based octahedral molecular sieves.  Journal of Physical Chemistry C, 111(35), 13212-13221.  http://dx.doi.org/10.1021/jp073969j
  • J.A. Greathouse and M.D. Allendorf (2006) The interaction of water with MOF-5 simulated by molecular dynamics.  Journal of the American Chemical Society, 128, 10678-10679.  http://dx.doi.org/10.1021/ja063506b

 

Waste Forms and Nuclear Materials

  • Zeitler, T. and Criscenti, L.J. (accepted) Classical Potentials for Nuclear Materials. Chapter for OECD/NEA Volume on Multi-scale Materials Modeling. Invited by V. Tikare, Chair of OECD NEA Expert Group on Multi-scale Materials Modeling.
  • A.E. Ismail, J.A. Greathouse, P.S. Crozier, and S.M. Foiles (2010) Electron-ion coupling effects on simulations of radiation damage in pyrochlore waste forms.  Journal of Physics:  Condensed Matter, 22(22), 225405.  http://dx.doi.org/10.1088/0953-8984/22/22/225405

 

Water Treatment

 

Technical Reports

Contact Us

Photo of  Louise J. Criscenti
Louise J. Criscenti Sandia National LaboratoriesGeochemistry Department
Work Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United States
Work Phone: 505-284-4357 Work Fax: 505-844-7354

Capabilities

  • Classical molecular dynamics
  • Quantum chemistry
  • Surface complexation modeling
  • Aqueous speciation, solubility and reactive-transport modeling

Research Interests

  • Interfacial processes such as adsorption, dissolution and precipitation, primarily at the mineral-water interface.
    • Molecular simulation of the electric double layer and the adsorption of electrolyte and contaminant ions to oxyhydroxide and clay minerals such as boehmite, gibbsite, goethite and montmorillonite.
    • Ion pairing in aqueous solution and on mineral surfaces
    • Ion solvation in supercritical CO2.
    • Molecular simulation of contact angles for continuum-scale capillary flow  models for CO2 sequestration.
    • Quantum calculations of aluminosilicate glass and mineral dissolution.
    • Biogeochemical applications of molecular simulation such as siderophore-metal complexation.
  • Material-contaminant interaction in different components of the nuclear fuel cycle.
    • Molecular simulation of borosilicate glass waste forms.
    • Quantum chemical calculations of gaseous iodine absorbing to nuclear reactor containment wall paint.
  • Development of new constitutive expressions for adsorption and dissolution kinetics from quantum and classical simulation results.

Education

  • Ph.D. (2000) Earth and Planetary Sciences, Johns Hopkins University, Baltimore, MD
    • Thesis: Metal Adsorption onto Oxides from Aqueous Solution: The Influence of the Electrolyte, Ionic Strength, and Surface Coverage on Surface Complexation.
  • M.S. (1984) Geological Sciences, University of Washington, Seattle, WA
  • Sc.B. (1980) Geology, Brown University, Providence, RI
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Photo of  Randall T. Cygan
Randall T. Cygan Senior Scientist Sandia National LaboratoriesGeoscience Research and Applications Group
Other Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United States
Work Phone: 505-844-7216 Work Fax: 505-844-7354

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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Photo of  Jeffery A. Greathouse
Jeffery A. Greathouse Sandia National LaboratoriesGeochemistry Department
Work Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United States
Work Phone: 505-284-4895 Work Fax: 505-844-7354

Research Interests

  • Layered minerals
  • Gas hydrates
  • Nanoporous materials
  • Radiation damage to nuclear waste form materials

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.

Gas Hydrates

Gas hydrates are receiving much attention as a potential energy source (methane), medium for energy storage (hydrogen, methane) and sequestration (carbon dioxide). Molecular dynamics simulations are used to study the thermal expansion and vibrational properties of natural gas hydrates.

Nanoporous Materials

The adsorptive ability of nanoporous materials is key to a number of applications, including gas separation, contaminant detection and removal, and catalysis. Grand canonical Monte Carlo simulations are used to model the adsorption properties of nanoporous materials such as zeolites and metal organic frameworks (MOFs). Additionally, molecular dynamics simulation are used to model particle transport with the pores. These simulations enable predictive screening of the thousands of known materials for specific adsorption or separation applications in both the gas phase and aqueous solution.

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. Molecular dynamics simulation is used 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.

Education

  • Ph.D. in physical chemistry, University of California, Davis. Dissertation
  • B.S. in chemistry and mathematics, Southwestern University
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Photo of  David B. Hart
David B. Hart Sandia National LaboratoriesGeochemistry Department
Home Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0751 Albuquerque NM 87185-0751 United States
Work Phone: 505-844-4674

Research interests:

  • Energy, environmental, and infrastructure security
  • Inverse modeling and hydrogeologic calibration
  • Nuclear waste lifecycle modeling and monitoring
  • Water infrastructure security; e.g., event detection and remediation
  • Software modeling tools and development

 

Education

  • B.S., Computer Science, Utah State University
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Photo of  Marie V. Parkes
Marie V. Parkes Sandia National LaboratoriesGeochemistry Department
Work Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United States
Work Phone: 505-284-4375

Research Interests

  • Identifying porous frameworks with the potential to separation oxygen from air
  • Noble gas adsorption onto metal-organic frameworks
  • Diffusion of small molecules through metal-organic frameworks
  • Using ab initio methods to estimate the binding energy between a metal-organic framework and a small molecule guest

Research interests include using metal-organic frameworks (MOFs) for oxygen separation, capture of noble gases, and diffusion of small molecules.

Oxygen Separation

Using oxygen-enriched air as combustion fuel for fossil-fuel power plants can significantly reduce carbon dioxide emissions and nitrogen oxide production and can enable techniques for carbon-dioxide sequestration. We are screening various porous crystalline solids to separate oxygen from air using ideal adsorbed solution theory and grand canonical Monte Carlo simulations.

Capture of Noble Gases

Noble gases are naturally present in relatively low concentrations and are relatively inert; this combination of low concentration and low reactivity makes their detection and capture quite challenging. Capture and separation of noble gases can be achieved using high surface-area MOFs. We are using grand canonical Monte Carlo simulations to predict noble gas adsorption isotherms onto various MOFs as a screening tool to guide experimental work in this area.

Small Molecule Diffusion

MOFs are porous crystalline solids consisting of an extended network of metal clusters coordinated to multidentate organic linkers. Many MOFs have relatively narrow windows connecting larger cages of free volume. Using MOFs to separate and capture gases is practical only if the gas of interest is able to enter the cages through the narrow windows. We are studying the diffusion of several small molecules through various MOFs using molecular dynamics simulations.

Education

  • Ph.D., Inorganic Chemistry, University of New Mexico (Albuquerque, NM), 2012.
  • M.S., Organic Chemistry, University of California, Los Angeles (Los Angeles, CA), 2004.
  • B.S., Chemistry, California Institute of Technology (Pasadena, CA), 2000.
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Photo of  Stephanie L. Teich-McGoldrick
Stephanie L. Teich-McGoldrick Sandia National LaboratoriesGeochemistry Department
Work Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United States
Work Phone: 505-284-9631 Work Fax: 505-844-7354

Research interests:

I am interested in using molecular simulation to study the physical and chemical properties of clay-minerals and metal-organic frameworks as materials for separation and remediation applications.

  • Adsorption energies of ions onto clay-mineral surfaces
  • Nucleation and growth of clathrate hydrates
  • Gas adsorption in metal-organic frameworks
  • Mechanical properties of clay-minerals
  • Equilibrium structuring of ions and water onto clay-mineral surfaces
  • Swelling properties of clay-minerals

Education

  • Ph.D., Chemical Engineering, University of Michigan
  • M.S., Chemical Engineering, University of Michigan
  • B.S., Chemical Engineering, Michigan State University
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Photo of  Craig M. Tenney
Craig M. Tenney Sandia National LaboratoriesGeochemistry Department
Work Geochemistry Department - Sandia National Laboratories PO Box 5800, MS 0754 Albuquerque NM 87185-0754 United States
Work Phone: 505-284-4466

Research interests:

  • Energy, environmental, and infrastructure security
  • Enhanced fossil fuel resource recovery; e.g. oil, natural gas
  • Carbon capture and sequestration
  • Electrochemical energy storage
  • Behavior of ion/solvent/surface systems
  • Interfacial mass and energy transport
  • Ionic liquids
  • Adsorption in porous materials
  • Metal-organic frameworks

Education

  • Ph.D., Applied Physics and Environmental Engineering, University of Michigan
  • M.S., Chemical Engineering, Michigan State University
  • B.S., Chemical Engineering, Michigan State University
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