Sandia National Laboratories Geoscience Research Foundation prides itself on addressing the complex intersection between the Earth and engineered environments. We provide multi-scale, multidisciplinary modeling of geo-materials and earth processes. We also perform advanced geomechanical and geochemical testing and are drilling experts in harsh, subterranean environments. We provide technology to support the Department of Energy’s Strategic Petroleum Reserve (SPR) and industry in the planning, development, and operation of large under-ground salt caverns for the storage of liquid and gaseous hydrocarbon. Our extensive experience along the US-Mexico border, as well as the North Slope of Alaska, has made us experts in subsurface and near-surface sensing in harsh environments. We remain leaders in research and technological development for the purposes of recovering oil and gas from geologic reservoirs, CO2 sequestration, modeling of complex ecosystems for energy storage applications, and support of defense related activities.

We engage and solve challenging technical problems in geochemistry, environmental science and applied materials science with a focus on both basic and applied research that is supported by our computational modeling and experimental capabilities.

Molecular Geochemistry

Yifeng Wang examines a sedimentary outcrop in New Mexico's Tijeras Canyon. He was selected by the Chinese Institute of Engineers–USA to receive the Asian American Engineer of the Year award for 2014. A distinguished researcher in geoscience engineering, he is the technical lead for the DOE Used Fuel Disposition Crystalline Disposal R&D Work Package. For this project, he coordinates dozens of technical staff across eight national laboratories and other research organizations. He has published more than 80 peer-reviewed publications and has six patents issued or pending.

Yifeng Wang examines a sedimentary outcrop in New Mexico’s Tijeras Canyon. He was selected by the Chinese Institute of Engineers–USA to receive the Asian American Engineer of the Year award for 2014. A distinguished researcher in geoscience engineering, he is the technical lead for the DOE Used Fuel Disposition Crystalline Disposal R&D Work Package. For this project, he coordinates dozens of technical staff across eight national laboratories and other research organizations. He has published more than 80 peer-reviewed publications and has six patents issued or pending.

Atomistic simulation with applications to geochemistry, materials science, and related areas.

  • Molecular dynamics (classical and ab initio)
  • Grand canonical Monte Carlo
  • Quantum chemistry (density functional theory)
  • Adsorption and surface complexation modeling
  • Upscaling from atomistic to continuum-scale models
  • Aqueous speciation, solubility and reactive transport modeling
  • Ion-ion and ion-surface potential of mean force calculations
  • Validation with spectroscopy (nuclear magnetic resonance, inelastic neutron scattering, infrared/Raman)

Experimental Geochemistry

State-of-the-art geochemistry laboratory facilities for the complete chemical analysis of waters, gases, and solids for organic and inorganic constituents. Instrumentation includes:

  • Low temperature and pressure batch and flow-through reactors
  • High pressure and temperature reactors
  • Atomic Absorption (AA) Flame Spectrometry
  • UV-vis and fluorescent spectrophotometry
  • Bulk and micro- X-ray diffraction (XRD, µXRD)
  • Bulk and micro- X-ray fluorescence (XRF, µXRF)
  • Scanning Electron Microscopy (SEM)
  • Transmission Electron Microscopy (TEM)
  • X-ray Photoelectron Spectroscopy (XPS)
  • Atomic Force Microscopy (AFM)
  • Nuclear Magnetic Resonance (NMR)
  • Liquid Chromatography (LC) coupled to the ICP-MS
  • Synchrotron-based X-ray Absorption Spectroscopy (XAS)
  • Inductively Coupled Plasma Mass Spectrometry (ICP-MS)
  • Electrospray Time of Flight Mass Spectrometry (ES TOF-MS)
  • Small Angle X-ray Scattering (SAXS)
  • Secondary Ion Mass Spectrometry (SIMS)

Geochemistry Molecular Modeling Publications

  • 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
  • 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
  • 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
  • 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
  • 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
  • R.T. Cygan, C.J. Brinker, M.D. Nyman, K. Leung, and S.L. Rempe (2008) A molecular basis for advanced materials in water treatment.  Materials Research Society Bulletin, 33(1), 42-47. http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=13460&DID=207079&action=detail