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, Gibbs ensemble 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)

Publications

  • J.A. Greathouse, D.L. Geatches, D.Q. Pike, H.C. Greenwell, C.T. Johnston, J. Wilcox, R.T. Cygan. (2015) Methylene blue adsorption on the basal surfaces of kaolinite: Structure and thermodynamics from quantum and classical molecular simulation. Clays and Clay Minerals, 63(3), 212-225. http://dx.doi.org/10.1346/CCMN.2015.0630303
  • J.A. Greathouse, D.B. Hart, G.M. Bowers, R.J. Kirkpatrick, R.T. Cygan. (2015) Molecular simulation of structure and diffusion at smectite–water interfaces: Using expanded clay interlayers as model nanopores. Journal of Physical Chemistry C, 119(30), 17126-17136. http://dx.doi.org/10.1021/acs.jpcc.5b03314
  • S.L. Teich-McGoldrick, J.A. Greathouse, C.F. Jové-Colón, R.T. Cygan. (2015) Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature, interlayer cation, and charge location effects. The Journal of Physical Chemistry C, 119(36), 20880-20891. http://dx.doi.org/10.1021/acs.jpcc.5b03253
  • Altman, S. J., et al. (2014). “Chemical and Hydrodynamic Mechanisms for Long-Term Geological Carbon Storage.” Journal of Physical Chemistry C 118(28): 15103-15113.
  • J. Greathouse, K. Johnson, H. Greenwell. (2014) Interaction of natural organic matter with layered minerals: Recent developments in computational methods at the nanoscale. Minerals, 4(2), 519-540. http://dx.doi.org/doi:10.3390/min4020519
  • S.L. Teich-McGoldrick, J.A. Greathouse, R.T. Cygan. (2014) Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite. Molecular Simulation, 40(7-9), 610-617. http://dx.doi.org/10.1080/08927022.2013.838675
  • Tenney, C. M. and R. T. Cygan (2014). “Molecular Simulation of Carbon Dioxide, Brine, and Clay Mineral Interactions and Determination of Contact Angles.” Environmental Science & Technology 48(3): 2035-2042.
  • T.R. Zeitler, J.A. Greathouse, J.D. Gale, R.T. Cygan. (2014) Vibrational analysis of brucite surfaces and the development of an improved force field for molecular simulation of interfaces. Journal of Physical Chemistry C, 118(15), 7946-7953. http://dx.doi.org/10.1021/jp411092b
  • J.A. Greathouse, R.T. Cygan. (2013) Molecular simulation of clay minerals. In F. Bergaya, and G. Lagaly, Eds. Handbook of clay science, second edition, B. Elsevier, Amsterdam.
  • 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, 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
  • Criscenti, L.J. and Cygan, R.T. (2013) Molecular simulations of carbon dioxide and water: Cation solvation. Environmental Science and Technology, 47, 87-94. http://dx.doi.org/10.1021/es301608c
  • Jubb, A.M., D. Verreault, R. Posner, L.J. Criscenti, L.E. Katz, H. Allen (2013) Sulfate adsorption at the buried hematite/solution interface investigated using total internal reflection (TIR) – Raman spectroscopy. Journal of Colloid and Interface Science, 400, 140-146. http://dx.doi.org/10.1016/j.jcis.2013.02.031
  • Katz, L.E., Criscenti, L.J., Chen, C.C., Larentzos, J.P., and Liljestrand, H.M. (2013) 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, 399, 68-76, http://dx.doi.org/10.1016/j.jcis.2012.05.011
  • 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/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/1186/1467-4866-9-2
  • 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
  • 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.
  • 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
  • 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.
  • 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
  • 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 Journal of Physical Chemistry A, 110, 198-206. http://dx.doi.org/10.1021/jp044360a
  • 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
  • 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/1016/j.gca.2004.10.020
  • 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
  • J.A. Greathouse, S.L. Teich-McGoldrick, M.D. Allendorf. (2015) Molecular simulation of size-selective gas adsorption in idealised carbon nanotubes. Molecular Simulation, 41(16-17), 1388-1395. http://dx.doi.org/10.1080/08927022.2015.1007054
  • M.V. Parkes, D.F.S. Gallis, J.A. Greathouse, T.M. Nenoff. (2015) Effect of metal in M3(btc)(2) and M2(dobdc) mofs for O2/N2 separations: A combined density functional theory and experimental study. Journal of Physical Chemistry C, 119(12), 6556-6567. http://dx.doi.org/10.1021/jp511789g
  • D.F. Sava Gallis, M.V. Parkes, J.A. Greathouse, X.Y. Zhang, T.M. Nenoff. (2015) Enhanced O2 selectivity versus N2 by partial metal substitution in Cu-BTC. Chemistry of Materials, 27(6), 2018-2025. http://dx.doi.org/10.1021/cm5042293
  • M.V. Parkes, H. Demir, S.L. Teich-McGoldrick, D.S. Sholl, J.A. Greathouse, M.D. Allendorf. (2014) Molecular dynamics simulation of framework flexibility effects on noble gas diffusion in HKUST-1 and ZIF-8. Microporous and Mesoporous Materials, 194(0), 190-199. http://dx.doi.org/http://dx.doi.org/10.1016/j.micromeso.2014.03.027
  • J.J. Perry, S.L. Teich-McGoldrick, S.T. Meek, J.A. Greathouse, M. Haranczyk, M.D. Allendorf. (2014) Noble gas adsorption in metal-organic frameworks containing open metal sites. Journal of Physical Chemistry C, 118(22), 11685-11698. http://dx.doi.org/10.1021/jp501495f
  • Hou, Y., Fang, X., Kwon, K., Criscenti, L.J., Davis, D., Lambert, T. and Nyman, M. (2013) Computational and Experimental Characterization and Corroboration of a Cagelike Fe15 Polycation. European Journal of Inorganic Chemistry, Special Issue for Mike Pope’s 80th Birthday, 1780-1787. http://dx.doi.org/10.1002/ejic.201201128
  • M.V. Parkes, C.L. Staiger, J.J. Perry Iv, M.D. Allendorf, J.A. Greathouse. (2013) Screening metal-organic frameworks for selective noble gas adsorption in air: Effect of pore size and framework topology. Physical Chemistry Chemical Physics, 15(23), 9093-9106. http://dx.doi.org/10.1039/C3CP50774B
  • D.F. Sava, K.W. Chapman, M.A. Rodriguez, J.A. Greathouse, P.S. Crozier, H.Y. Zhao, P.J. Chupas, T.M. Nenoff. (2013) Competitive I2 sorption by Cu-BTC from humid gas streams. Chemistry of Materials, 25(13), 2591-2596. http://dx.doi.org/10.1021/cm401762g
  • T.R. Zeitler, T. Van Heest, D.S. Sholl, M.D. Allendorf, J.A. Greathouse. (2013) Predicting low-pressure O2 adsorption in nanoporous framework materials for sensing applications. ChemPhysChem, 14(16), 3740-3750. http://dx.doi.org/10.1002/cphc.201300682
  • 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.
  • 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.
  • Pierce, E., Frugier, P., Criscenti, L., Kwon, K., Kerisit, S. (2014) Modeling the Glass-Water Reaction from Interface to Pore-Scale: Recent Advances and Current Limitations. International Journal of Applied Glass Science, 5(4), 421-435. http://dx.doi.org/10.1111/ijag.12077
  • Kwon, K.D. and L.J. Criscenti (2013) Na borosilicate glass surface structures: A classical molecular dynamics simulations study. Journal of the Mineralogical Society of Korea, 26, 119-127. http://dx.doi.org/10.9727/jmsk.2013.26.2.119
  • Zapol, P., H. He, K. Kwon and L.J. Criscenti (2013) First-Principles Study of Hydrolysis Reaction Barriers in a Sodium Borosilicate Glass. International Journal of Applied Glass Science, 4, 395-407. http://dx.doi.org/10.1111/ijag.12052
  • Gin, S. A. Abeleous, L. Criscenti, W. Ebert, K. Ferrand, T. Geisler, M. Harrison, Y. Inagaki, S. Mitsui, K. Mueller, J. Marra, C. Pantano, E. Pierce, J. Ryan, J. Schofield, C. Steefel, J. Vienna (2013) An international initiative on long-term behavior of high-level waste glass. Materials Today, 16, 243-248. http://dx.doi.org/10.1016/j.mattod.2013.06.008
  • 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
  • D.C. Sassani, L.J. Criscenti, C.I. Steefel, G. Goff, D. Kolman, X.-Y. Liu, C.D. Taylor, P.C. Rieke, J. Ryan, F.N. Smith, E. Kim. Waste Form Degradation Model Integration for Engineered Materials Performance. SAND2014-18301R.
  • M.D. Allendorf, L.J. Criscenti, H.Demir, M.C. Dixon, T.R. Guilinger, I. Ellern, J.A. Greathouse, P.J. Hesketh, A.M. Katzenmeyer, J-H Lee, N.W. Ockwig, P. Pohl, A.L. Robinson, D.S. Sholl, V. Stavila, S. M. Thornberg, T. Van Heest, A. Venkatasubramanian, J. Volponi, M. I. White, T. R. Zeitler (2012) Selective Stress-Based Microcantilever Sensors for Enhanced Surveillance. SAND2012-9664. DOWNLOAD PDF HERE
  • L.J. Criscenti, P.A. Schultz, C. Steefel, P. Zapol, I. Bourg (2011) Progress toward Bridging from Atomistic to Continuum Modeling to Predict Nuclear Waste Glass Dissolution. Report SAND2011-8250, Sandia National Laboratories. DOWNLOAD PDF HERE
  • JV Ryan, WL Ebert, JP Icenhower, DM Strachan, CI Steefel, LJ Criscenti, IC Bourg, RE Williford, KA Murphy, EM Pierce, CM Jantzen, DK Shuh, GA Waychunas, JC Marra, JP Vienna, P Zapol (2011) Technical Program Plan for the International Technical Evaluation of Alteration Mechanisms (I-TEAM) , PNNL-21031.
  • Arguello, J.G. Jr., Criscenti. L.J., Dewers, T.A., Sassani, D.C., Wang, Y., Schultz, P.A., Edwards, H.C., Bouchard, J.F., Freeze, G.A. 2011. Nuclear Energy Advanced Modeling and Simulation (NEAMS) Waste Integrated Performance and Safety Codes (IPSC): FY10 development and integration. SAND 2011-0845. DOWNLOAD PDF HERE
  • Criscenti, L.J. and Sassani, D. 2010. Upscaling Atomistic Mechanisms to Continuum Models for Nuclear Waste Glass Dissolution, FMM NEAMS Project Report/SAND Report 2010-6707P.
  • Criscenti, L.J. and Bracco, J. 2010. Molecular modeling in support of CO2 sequestration and enhanced oil recovery. SAND2011-0257. Sandia National Laboratories, Albuquerque, NM. DOWNLOAD PDF HERE
  • F.D. Hansen, E.L. Hardin, R.P. Rechard, G.A. Freeze, D.C. Sassani, P.V. Brady, C.M. Stone, M.J. Martinez, J.F. Holland, T. Dewers, K.N. Gaither, S.R. Sobolik, and R.T. Cygan (2010) Shale disposal of U.S. high-level radioactive waste.  Report SAND2010-2843, Sandia National Laboratories.  DOWNLOAD PDF HERE
  • Criscenti, L.J. and Ockwig, N.W. 2009. Investigation of biologically-designed metal-specific chelators for potential metal recovery and waste remediation applications. SAND2009-0239. Sandia National Laboratories, Albuquerque, NM.
  • R.W. Bradshaw, J.A. Greathouse, R.T. Cygan, B.A. Simmons, D.E. Dedrick, and E.H. Majzoub (2008) Desalination utilizing clathrate hydrates (LDRD final report).  Report SAND2007-6565, Sandia National Laboratories.   DOWNLOAD PDF HERE
  • R.T. Cygan, T.M. Alam, C.J. Brinker, B.C. Bunker, J.S. Clawson, L.J. Criscenti, P.S. Crozier, D. Farrow, P.J. Feibelman, B.L. Frankamp, G.P. Holland, J.E. Houston, D.L. Huber, Y.-B. Jiang, K. Leung, C.D. Lorenz, T.M. Nenoff, M.D. Nyman, N.W. Ockwig, C.J. Orendorff, J.D. Pless, S.B. Rempe, S. Singh, M.J. Stevens, K. Thuermer, F.B. van Swol, S. Varma, R.C. Major, M.J. McGrath, J.I. Sepmann, X. Zhu, J.L. Cecchi, Z. Chen, D.R. Dunphy, H. Gerung, D.J. Kissel, N. Liu, G.K. Xomeritakis, J.A. Anderson, A. Travesset, L.L. Daemen, M.A. Hartl, and H. Xu (2008) Exploiting interfacial water properties for desalination and purification applications.  Report SAND2008-5729, Sandia National Laboratories.  DOWNLOAD PDF HERE
  • J.A. Greathouse, M.D. Allendorf, and J.C. Sanders (2008) Computational investigation of noble gas adsorption and separation by nanoporous materials.  Report SAND2008-6687, Sandia National Laboratories.  DOWNLOAD PDF HERE
  • Leung, K., Nenoff, T.M., Criscenti, L.J., Tang, Z. and Dong, J.H. 2008. Capturing CO2 via reactions in nanopores. SAND2008-7053, Sandia National Laboratories, Albuquerque, NM. DOWNLOAD PDF HERE
  • G.E. Hammond and R.T. Cygan (2007) Geoquìmico:  An interactive tool for comparing sorption conceptual models (surface complexation modeling versus KD).  Report SAND2007-7091, Sandia National Laboratories.  DOWNLOAD PDF HERE
  • S.L. Rempe, D. Sabo, J.S. Clawson, J.A. Greathouse, K. Leung, R.T. Cygan, M.G. Martin, T.M. Alam, and S. Varma (2007) Fuel traps:  Mapping stability via water association.  Report SAND2007-1643, Sandia National Laboratories.   DOWNLOAD PDF HERE
  • Criscenti, L.J., M. Eliassi, R.T. Cygan, C. F. Jové Cólón, and S. Goldberg 2006. Modeling Adsorption Processes: Issues in Uncertainty, Scaling, and Prediction. U.S. Nuclear Regulatory Commission. NUREG/CP-6893.
  • Cygan, R.T., Siegel, M.D., and Criscenti, L.J. 2006. Proceedings of the International Workshop on Conceptual Model Development for Subsurface Reactive Transport Modeling of Inorganic Contaminants, Radionuclides, and Nutrients. U.S. Nuclear Regulatory Commission. NUREG/CP-0193.
  • R.T. Cygan and J.A. Greathouse (2005) Frontiers of interfacial water research:  Workshop report.  Report SAND2005-6220, Sandia National Laboratories.  DOWNLOAD PDF HERE
  • Z.R. Tian, L.J. Criscenti, E.D. Spoerke, B.B. McKenzie, R.T. Cygan, J.A. Voigt, and M.L. Machesky (2005) Solution-based nanoengineering of materials.  Report SAND2005-0860, Sandia National Laboratories. DOWNLOAD PDF HERE