Publications

[photo: Structural distortions about a calcium vacancy in calcite]
[photo: Structural distortions about a calcium vacancy in calcite]

Journal Articles

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  • Greathouse, J.A., Cygan, R.T., Fredrich, J.T., and Jerauld, G.R. (2016) Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers. Journal of Physical Chemistry C, 120(3), 1640-1649. [PDF]
  • Ilgen, A.G. and Cygan, R.T. (2016) Mineral dissolution and precipitation during CO2 injection at the Frio-I Brine Pilot:  Geochemical modeling and uncertainty analysis. International Journal of Greenhouse Gas Control, 44, 166-174. [PDF]
  • Cygan, R.T., Daemen, L.L., Ilgen, A.G., Krumhansl, J.L., and Nenoff, T.M. (2015) Inelastic neutron scattering and molecular simulation of the dynamics of interlayer water in smectite clay minerals. Journal of Physical Chemistry C, 119(50), 28005-28019. [PDF]
  • Greathouse, J.A., Geatches, D.L., Pike, D.Q., Greenwell, H.C., Johnston, C.T., Wilcox, J., and Cygan, R.T. (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), 185-198. [PDF]
  • Greathouse, J.A., Hart, D.B., Bowers, G.M., Kirkpatrick, R.J., and Cygan, R.T. (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. [PDF]
  • Teich-McGoldrick, S.L., Greathouse, J.A., Jové Colón, C.F., and Cygan, R.T. (2015) Swelling properties of montmorillonite and beidellite clay minerals from molecular simulation: Comparison of temperature, interlayer cation, and charge location effects. Journal of Physical Chemistry C, 119(36), 20880-20891. [PDF]
  • Zaunbrecher, L.K., Cygan, R.T., and Elliott, W.C. (2015) Molecular models of cesium and rubidium adsorption on weathered micaceous minerals. Journal of Physical Chemistry A, 119(22), 5691-5700. [PDF]
  • Zeitler, T.R., Greathouse, J.A., Gale, J.D., and Cygan, R.T. (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. [PDF]
  • Teich-McGoldrick, S.L., Greathouse, J.A., and Cygan, R.T. (2014) Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite. Molecular Simulation, 40(7-9), 610-617. [PDF]
  • Tenney, C.M. and Cygan, R.T. (2014) Molecular simulation of carbon dioxide, brine, and clay mineral interactions and determination of contact angles. Environmental Science & Technology, 48(3), 2035-2042. [PDF]
  • Criscenti, L.J. and Cygan, R.T. (2013) Molecular simulations of carbon dioxide and water: Cation solvation. Environmental Science & Technology, 47(1), 87-94. [PDF]
  • Myshakin, E.M., Al-Saidi, W.A., Romanov, V.N., Cygan, R.T., and Jordan, K.D. (2013) Molecular dynamics simulations of carbon dioxide intercalation in hydrated Na-montmorillonite. Journal of Physical Chemistry C, 117(21), 11028-11039. [PDF]
  • Tenney, C.M. and Cygan, R.T. (2013) Analysis of molecular clusters in simulations of lithium ion battery electrolytes. Journal of Physical Chemistry C, 117(47), 24673-24684. [PDF]
  • Cygan, R.T., Post, J.E., Heaney, P.J., and Kubicki, J.D. (2012) Molecular models of birnessite and related hydrated layered minerals. American Mineralogist, 97(8-9), 1505-1514. [PDF]
  • Cygan, R.T., Romanov, V.N., and Myshakin, E.M. (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. [PDF]
  • Teich-McGoldrick, S.L., Greathouse, J.A., and Cygan, R.T. (2012) Molecular dynamics simulations of structural and mechanical properties of muscovite: Pressure and temperature effects. Journal of Physical Chemistry C, 116(28), 15099-15107. [PDF]
  • Zeitler, T.R., Greathouse, J.A., and Cygan, R.T. (2012) Effects of thermodynamic ensemble and mineral surface on interfacial water structure. Physical Chemistry Chemical Physics, 14(3), 1728-1734. [PDF]
  • Clawson, J.S., Cygan, R.T., Alam, T.M., Leung, K., and Rempe, S.B. (2010) Ab initio study of hydrogen storage in water clathrates. Journal of Computational and Theoretical Nanoscience, 7(12), 2602-2606. [PDF]
  • Zhang, G., Wei, Z., Ferrell, R.E., Guggenheim, S.J., Cygan, R.T., and Luo, J. (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. [PDF]
  • Greathouse, J.A., Durkin, J.S., Larentzos, J.P., and Cygan, R.T. (2009) Implementation of a Morse potential to model hydroxyl behavior in phyllosilicates. Journal of Chemical Physics, 130(13), 134713. [PDF]
  • Ockwig, N.W., Greathouse, J.A., Durkin, J.S., Cygan, R.T., Daemen, L.L., and Nenoff, T.M. (2009) Nanoconfined water in magnesium-rich 2:1 phyllosilicates. Journal of the American Chemical Society, 131(23), 8155-8162. [PDF]
  • Criscenti, L.J., Cygan, R.T., Kooser, A.S., and Moffat, H.K. (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. [PDF]
  • Ockwig, N.W., Cygan, R.T., Criscenti, L.J., and Nenoff, T.M. (2008) Molecular dynamics studies of nanoconfined water in clinoptilolite and heulandite zeolites. Physical Chemistry Chemical Physics, 10(6), 800-807.  [PDF]
  • Ockwig, N.W., Cygan, R.T., Hartl, M.A., Daemen, L.L., and Nenoff, T.M. (2008) Incoherent inelastic neutron scattering studies of nanoconfined water in clinoptilolite and heulandite zeolites. Journal of Physical Chemistry C, 112(35), 13629-13634. [PDF]
  • Greathouse, J.A., Cygan, R.T., Bradshaw, R.W., Majzoub, E.H., and Simmons, B.A. (2007) Computational and spectroscopic studies of dichlorofluroethane hydrate structure and stability.Journal of Physical Chemistry C, 111(45), 16787-16795. [PDF]
  • Larentzos, J.P., Greathouse, J.A., and Cygan, R.T. (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. [PDF]
  • Nenoff, T.M., Ockwig, N.W., Cygan, R.T., Alam, T.M., Leung, K., Pless, J.D., Xu, H., Hartl, M.A., and Daemen, L.L. (2007) Role of water in selectivity of niobate-based octahedral molecular sieves.Journal of Physical Chemistry C, 111(35), 13212-13221. [PDF]
  • Perry, T.D., Cygan, R.T., and Mitchell, R. (2007) Molecular models of a hydrated calcite mineral surface. Geochimica et Cosmochimica Acta, 71, 5876-5887. [PDF]
  • Vasconcelos, I.F., Bunker, B.A., and Cygan, R.T. (2007) Molecular dynamics modeling of ion adsorption to the basal surfaces of kaolinite. Journal of Physical Chemistry C, 111(18), 6753-6762. [PDF]
  • Braterman, P.S. and Cygan, R.T. (2006) Vibrational spectroscopy of brucite: A molecular simulation investigation. American Mineralogist, 91(7), 1188-1196. [PDF]
  • Greathouse, J.A. and Cygan, R.T. (2006) Water structure and aqueous uranyl(VI) adsorption equilibria onto external surfaces of beidellite, montmorillonite, and pyrophyllite: Results from molecular simulations. Environmental Science and Technology, 40(12), 3865-3871. [PDF]
  • Greathouse, J.A., Cygan, R.T., and Simmons, B.A. (2006) Vibrational spectra of methane clathrate hydrates from molecular dynamics simulation. Journal of Physical Chemistry B, 110(13), 6428-6431. [PDF]
  • Johnson, K.J., Cygan, R.T., and Fein, J.B. (2006) Molecular simulations of metal adsorption to bacterial surfaces. Geochimica et Cosmochimica Acta, 70(20), 5075-5088. [PDF]
  • Perry, T.D., Cygan, R.T., and Mitchell, R. (2006) Molecular models of alginic acid: Interactions with calcium ions and calcite surfaces. Geochimica et Cosmochimica Acta, 70(14), 3508-3532. [PDF]
  • Altman, S.J., Rivers, M.L., Reno, M., Cygan, R.T., and McLain, A.A. (2005) Characterization of sorption sites on aggregate soil samples using synchrotron X-ray computerized microtomography.Environmental Science and Technology, 39(8), 2679-2685. [PDF]
  • Greathouse, J.A. and Cygan, R.T. (2005) Molecular dynamics simulation of uranyl(VI) adsorption equilibria onto an external montmorillonite surface. Physical Chemistry Chemical Physics, 7(20), 3580-3586.  [PDF]
  • Wang, J., Kalinichev, A.G., Kirkpatrick, R.J., and Cygan, R.T. (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. [PDF]
  • Cygan, R.T., Guggenheim, S., and Koster van Groos, A.F. (2004) Molecular models for the intercalation of methane hydrate complexes in montmorillonite clay. Journal of Physical Chemistry B, 108(39), 15141-15149.  [PDF]
  • Cygan, R.T., Liang, J.-J., and Kalinichev, A.G. (2004) Molecular models of hydroxide, oxyhydroxide, and clay phases and the development of a general force field. Journal of Physical Chemistry B, 108(4), 1255-1266. [PDF]
  • Duckworth, O.W., Cygan, R.T., and Martin, S.T. (2004) Linear free energy relationships between dissolution rates and molecular modeling energies of rhombohedral carbonates. Langmuir, 20, 2938-2946. [PDF]
  • Moloy, E.C., Cygan, R.T., Bonhomme, F., Teter, D.M., and Navrotsky, A. (2004) Molecular simulations of anhydrous Na6[Al6Si6O24] sodalite. Chemistry of Materials, 16(11), 2121-2133. [PDF]
  • Archer, T.D., Birse, S.E.A., Dove, M.T., Redfern, S.A.T., Gale, J.D., and Cygan, R.T. (2003) An interatomic potential model for carbonates allowing for polarization effects. Physics and Chemistry of Minerals, 30(7), 416-424.  [PDF]
  • Bickmore, B.R., Rosso, K.M., Nagy, K.L., Cygan, R.T., and Tadanier, C.J. (2003) Ab initio determination of dioctahedral 2:1 phyllosilicate edge surface structures: Implications for acid-base reactivity. Clays and Clay Minerals, 51(4), 359-371. [PDF]
  • Nyman, M., Bonhomme, F., Rodriguez, M.A., Criscenti, L.J., and Cygan, R.T. (2003) Synthesis, structure, and molecular modeling of a titanoniobate isopolyanion. Journal of Solid State Chemistry, 176(1), 111-119. [PDF]
  • Thoma, S.G., Bonhomme, F., and Cygan, R.T. (2003) Synthesis, crystal structure, molecular modeling, and properties of a layered manganese(II) phosphate: Mn3(PO4)4•2(H3NCH2CH2)3N•6(H2O). Chemistry of Materials, 16(11), 2068-2075. [PDF]
  • Tischendorf, B.C., Alam, T.M., Cygan, R.T., and Otaigbe, J.U. (2003) The structure and properties of binary zinc phosphate glasses studied by molecular dynamics simulations. Journal of Non-Crystalline Solids, 316, 261-272. [PDF]
  • Cygan, R.T., Wright, K., Fisler, D.K., Gale, J.D., and Slater, B. (2002) Atomistic models of carbonate minerals: Bulk and surface structures, defects, and diffusion. Molecular Simulation, 28(6-7), 475-495. [PDF]
  • Wright, K., Cygan, R.T., and Slater, B. (2002) Impurities and non-stoichiometry in the bulk and on the (1014) surface of dolomite. Geochimica et Cosmochimica Acta, 66(14), 2541-2546. [PDF]
  • Wright, K., Cygan, R.T., and Slater, B. (2001) Structure of the (1014) surfaces of calcite, dolomite, and magnesite under wet and dry conditions. Physical Chemistry Chemical Physics, 3, 839-844. [PDF]
  • Alam, T.M., Liang, J.-J., and Cygan, R.T. (2000) Molecular dynamics simulations of the lithium coordination environment in phosphate glasses. Physical Chemistry Chemical Physics, 2, 4427-4432. [PDF]
  • Fisler, D.K., Gale, J.D., and Cygan, R.T. (2000) A shell model for the simulation of rhombohedral carbonate minerals and their point defects. American Mineralogist, 85(1), 217-224. [PDF]
  • Kalinichev, A.G., Kirkpatrick, R.J., and Cygan, R.T. (2000) Molecular modeling of the structure and dynamics of the interlayer and surface species of mixed-metal layered hydroxides: Chloride and water in hydrocalumite (Friedel’s Salt). American Mineralogist, 85, 1046-1052. [PDF]
  • Liang, J.-J., Cygan, R.T., and Alam, T.M. (2000) Molecular dynamics simulation of the structure and properties of lithium phosphate glasses. Journal of Non-Crystalline Solids, 263, 167-179. [PDF]
  • Fisler, D.K. and Cygan, R.T. (1999) Diffusion of Ca and Mg in calcite. American Mineralogist, 84(9), 1392-1399. [PDF]
  • Nagy, K.L., Cygan, R.T., Hanchar, J.M., and Sturchio, N.C. (1999) Gibbsite growth kinetics on gibbsite, kaolinite, and muscovite substrates: Atomic force microscopy evidence for epitaxy and an assessment of reactive surface area. Geochimica et Cosmochimica Acta, 63(16), 2337-2351. [PDF]
  • Fisler, D.K. and Cygan, R.T. (1998) Cation diffusion in carbonate minerals: Determining closure temperatures and the thermal history for the ALH84001 meteorite. Meteoritics and Planetary Science, 33, 785-789. [PDF]
  • Hartzell, C.J., Cygan, R.T., and Nagy, K.L. (1998) Molecular modeling of the tributyl phosphate complex of europium nitrate in the clay hectorite. Journal of Physical Chemistry A, 102(34), 6722-6729. [PDF]
  • Myers, S.A., Cygan, R.T., Assink, R.A., and Boslough, M.B. (1998) 29Si MAS NMR relaxation study of shocked Coconino sandstone from Meteor Crater, Arizona. Physics and Chemistry of Minerals, 25, 313-317. [PDF]
  • Schwandt, C.S., Cygan, R.T., and Westrich, H.R. (1998) Magnesium self-diffusion in orthoenstatite.Contributions to Mineralogy and Petrology, 130(3-4), 390-396. [PDF]
  • Boyle, T.J., Al-Shareef, H.N., Buchheit, C.D., Cygan, R.T., Dimos, D., Rodriguez, M.A., Scott, B., and Ziller, J.W. (1997) Non-traditional solution routes to ferroelectric materials. Integrated Ferroelectrics, 18(1-4), 213-223.
  • Hobbs, J.D., Cygan, R.T., Nagy, K.L., Schultz, P.A., and Sears, M.P. (1997) All-atom ab initio energy minimization of the kaolinite crystal structure. American Mineralogist, 82(7-8), 657-662. [PDF]
  • Brady, P.V., Cygan, R.T., and Nagy, K.L. (1996) Molecular controls on kaolinite surface charge. Journal of Colloid and Interface Science, 183, 356-364. [PDF]
  • Kim, Y., Cygan, R.T., and Kirkpatrick, R.J. (1996) 133Cs NMR and XPS investigation of cesium adsorbed on clay minerals and related phases. Geochimica et Cosmochimica Acta, 60(6), 1041-1052. [PDF]
  • Kim, Y., Kirkpatrick, R.J., and Cygan, R.T. (1996) 133Cs NMR study of cesium on the surfaces of kaolinite and illite. Geochimica et Cosmochimica Acta, 60(21), 4059-4074. [PDF]
  • Schwandt, C.S., Cygan, R.T., and Westrich, H.R. (1996) Ca self-diffusion in grossular garnet. American Mineralogist, 81(3-4), 448-451. [PDF]
  • Schwandt, C.S., Cygan, R.T., and Westrich, H.R. (1995) Mg self-diffusion in pyrope garnet. American Mineralogist, 80(5-6), 483-490. [PDF]
  • Assink, R.A., Boslough, M.B., and Cygan, R.T. (1994) Power-law relaxation of spin-1/2 nuclei in solids. Journal of Magnetic Resonance, A106, 116-118. [PDF]
  • Schwandt, C.S., Cygan, R.T., and Westrich, H.R. (1993) A thin film approach for producing mineral diffusion couples. Pure and Applied Geophysics, 141(2), 631-642. [PDF]
  • Westrich, H.R., Cygan, R.T., Casey, W.H., Zemitis, C., and Arnold, G.W. (1993) The dissolution kinetics of mixed-cation orthosilicate minerals. American Journal of Science, 293, 869-893. [PDF]
  • Cygan, R.T. and Carrigan, C.R. (1992) Time-dependent Soret transport: Applications to brine and magma. Chemical Geology, 95, 201-212. [PDF]
  • Cygan, R.T., Casey, W.H., Boslough, M.B., Westrich, H.R., Carr, M.J., and Holdren, J., G. R. (1989) Dissolution kinetics of experimentally shocked silicate minerals. Chemical Geology, 78, 229-244. [PDF]
  • Carrigan, C.R. and Cygan, R.T. (1986) Implications of magma chamber dynamics for Soret-related fractionation. Journal of Geophysical Research, 91(B11), 11451-11461. [PDF]
  • Cygan, R.T. and Lasaga, A.C. (1986) Dielectric and polarization behavior of forsterite at elevated temperatures. American Mineralogist, 71(5-6), 758-766. [PDF]
  • Cygan, R.T. and Lasaga, A.C. (1985) Self-diffusion of magnesium in garnet at 750° to 900°C. American Journal of Science, 285, 328-350. [PDF]
  • Cygan, R.T. and Lasaga, A.C. (1983) Erratum: Crystal growth and the formation of chemical zoning in garnets. Contributions to Mineralogy and Petrology, 82(1), 117. [PDF]
  • Hârtopanu, I., Mârza, I., Cygan, R.T., and Hârtopanu, P. (1983) The polycyclic character of the Somes series metamorphics in the western Carpathians (Romania). Anuarul Institutului de Geologie si Geofizicã, 61, 55-63.
  • Cygan, R.T. and Lasaga, A.C. (1982) Crystal growth and the formation of chemical zoning in garnets.Contributions to Mineralogy and Petrology, 79(2), 187-200. [PDF]
  • Lasaga, A.C. and Cygan, R.T. (1982) Electronic and ionic polarizabilities of silicate minerals. American Mineralogist, 67(3-4), 328-334. [PDF]