Publications

Ilgen, A.G., Stewart, T.A., Cygan, R.T., Dewers, T., Aman, M., Espinoza, N., & Espinoza, N. (2016). Mancos shale-brine-CO2 interactions and the long-term stability of shale caprock [Conference Poster]. https://www.osti.gov/biblio/1364835

Greathouse, J.A., Cygan, R.T., Fredrich, J.T., Jerauld, G.R., & Jerauld, G.R. (2016). Molecular dynamics simulation of diffusion and electrical conductivity in montmorillonite interlayers. Journal of Physical Chemistry. C, 120(3). 10.1021/acs.jpcc.5b10851

Ilgen, A.G., Cygan, R.T., & 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, pp. 166-174. 10.1016/j.ijggc.2015.11.022

Cygan, R.T., Daemen, L.L., Ilgen, A.G., Krumhansl, J.L., Nenoff, T.M., & 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), pp. 28005-28019. 10.1021/acs.jpcc.5b08838

Teich-McGoldrick, S., Greathouse, J.A., Jove-Colon, C.F., Cygan, R.T., & 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), pp. 20880-20891. 10.1021/acs.jpcc.5b03253

Teich-McGoldrick, S., Hart, D., Gordon, M., Meserole, S., Rodriguez, M.A., Thurmer, K., Cygan, R.T., Yuan, C., Kimmel, G.A., Kay, B.D., Smith, R.S., & Smith, R.S. (2015). Methane Hydrate Formation on Clay Mineral Surfaces: Thermodynamic Stability and Heterogeneous Nucleation Mechanisms. 10.2172/1504846

Teich-McGoldrick, S., Cygan, R.T., Hart, D., & Hart, D. (2015). The role of water models in the molecular-level structuring and dynamics at the surface of clay-minerals [Conference Poster]. https://www.osti.gov/biblio/1306102

Greathouse, J.A., Hart, D., Bowers, G.M., Kirkpatrick, R.J., Cygan, R.T., & 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), pp. 17126-17136. 10.1021/acs.jpcc.5b03314

Gordon, M., Cygan, R.T., Teich-McGoldrick, S., Rodriguez, M.A., Meserole, S., & Meserole, S. (2015). Surface Assisted Formation of methane Hydrates on Ice and Na Montmorillonite Clay. Sandia journal manuscript; Not yet accepted for publication. https://www.osti.gov/biblio/1427276

Greathouse, J.A., Hart, D., Bowers, G.M., Kirkpatrick, R.J., Cygan, R.T., & Cygan, R.T. (2015). Molecular simulation of structure and diffusion at smectite-water interfaces: Using expanded clay interlayers as model nanopores [Conference Poster]. 10.1021/acs.jpcc.5b03314

Cygan, R.T., Tenney, C.M., & Tenney, C.M. (2015). Structure and behavior of water and carbon dioxide on clay mineral surfaces [Conference Poster]. https://www.osti.gov/biblio/1263509

Greathouse, J.A., Geatches, D.L., Pike, D.Q., Greenwell, H.C., Johnston, C.T., Wilcox, J., Cygan, R.T., & 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), pp. 185-198. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84949464014&origin=inward

Ilgen, A.G., Cygan, R.T., Stewart, T.A., Dewers, T., & Dewers, T. (2015). Mineral dissolution and precipitation in rock-brine-CO2 systems: geochemical modeling and experiments [Presentation]. https://www.osti.gov/biblio/1246876

Alam, T.M., Wheeler, J.S., Spoerke, E.D., Cygan, R.T., Bell, N.S., Ingersoll, D., & Ingersoll, D. (2015). Mapping Sodium Jump Dynamic Distributions in NASICON Materials Using High Temperature 23Na NMR Spectroscopy Relaxation Measurements [Conference Poster]. https://www.osti.gov/biblio/1248649

Alam, T.M., Bell, N.S., Spoerke, E.D., Cygan, R.T., Ingersoll, D., & Ingersoll, D. (2015). Exploring the role of phosphate structural distortions on the sodium jump dynamics in NASICON phases [Conference Poster]. Materials Research Society Symposium Proceedings. 10.1557/opl.2015.522

Zaunbrecher, L.K., Teich-McGoldrick, S., Cygan, R.T., Elliott, W.C., & Elliott, W.C. (2014). Molecular simulation of cesium and rubidium adsorption on frayed-edge sites of micaceous minerals. Journal of Physical Chemistry A. https://www.osti.gov/biblio/1184479

Ilgen, A.G., Cygan, R.T., & Cygan, R.T. (2014). Mineral Dissolution and Precipitation during CO2 Injection at the Frio-I Brine Pilot: Geochemical Modeling and Uncertainty Analysis. Environmental Science and Technology. https://www.osti.gov/biblio/1184461

Spoerke, E.D., Bell, N.S., Edney, C., Wheeler, J.S., Cygan, R.T., Alam, T.M., Ihlefeld, J.F., Clem, P., Ingersoll, D., & Ingersoll, D. (2014). A Multi-Scale Approach to Sodium-Based Battery Development [Presentation]. https://www.osti.gov/biblio/1502618

Teich-McGoldrick, S., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2014). Molecular dynamics simulations of uranyl adsorption and structure on the basal surface of muscovite. Molecular Simulation, 40(7-9), pp. 610-617. 10.1080/08927022.2013.838675

Zeitler, T.R., Greathouse, J.A., Gale, J.D., Cygan, R.T., & 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), pp. 7946-7953. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84899007651&origin=inward

Cygan, R.T., Bishop, J.E., Martinez, M., Rinehart, A.J., Yoon, H., Dewers, T., Tenney, C.M., Matteo, E.N., Ilgen, A.G., Arnold, B.W., Newell, P., & Newell, P. (2014). Intercalation of CO2-H2O by clay minerals [Conference]. https://www.osti.gov/biblio/1315247

Tenney, C.M., Cygan, R.T., & Cygan, R.T. (2014). Molecular simulation of carbon dioxide, brine, and clay mineral interactions and determination of contact angles. Environmental Science and Technology, 48(3), pp. 2035-2042. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84893575305&origin=inward

Cygan, R.T., Greathouse, J.A., & Greathouse, J.A. (2014). Vibrational Analysis of Brucite Surfaces and the Development of an Improved Force Field for Molecular Simulation of Interfaces. The Journal of Physical Chemistry. https://doi.org/10.1021/jp411092b

Tenney, C.M., Cygan, R.T., & Cygan, R.T. (2013). Analysis of molecular clusters in simulations of lithium-ion battery electrolytes. Journal of Physical Chemistry C, 117(47), pp. 24673-24684. 10.1021/jp4039122

Cygan, R.T., Spoerke, E.D., & Spoerke, E.D. (2013). Sodium-based battery development [Conference]. https://www.osti.gov/biblio/1114641

Cygan, R.T. (2013). Toward understanding interactions of kaolin minerals in the environment. Elements. https://www.osti.gov/biblio/1114599

Greathouse, J.A., Teich-McGoldrick, S., Jove-Colon, C.F., Cygan, R.T., & Cygan, R.T. (2013). Molecular Simulation of Clay Hydration: Structure and Thermodynamics as a Function of Temperature and Pressure [Conference]. https://www.osti.gov/biblio/1095829

Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2013). Heterogeneous nucleation of methane hydrates [Conference]. https://www.osti.gov/biblio/1095836

Cygan, R.T. (2013). Molecular Simulation of Carbon Dioxide Brine and Clay Mineral Interactions [Presentation]. https://www.osti.gov/biblio/1663280

Greathouse, J.A., Teich-McGoldrick, S., Cygan, R.T., Jove-Colon, C.F., & Jove-Colon, C.F. (2013). Molecular Simulation of Clay Hydration: Thermodynamics and Interlayer Structure [Conference]. https://www.osti.gov/biblio/1080033

Cygan, R.T., Altman, S.J., & Altman, S.J. (2013). CO2 injection at the Frio-I brine pilot : [Conference]. https://www.osti.gov/biblio/1295685

Greathouse, J.A., Teich-McGoldrick, S., Zeitler, T., Cygan, R.T., & Cygan, R.T. (2013). Characterization of mineral dynamics and adsorption through molecular simulation and spectroscopy [Presentation]. https://www.osti.gov/biblio/1096589

Criscenti, L., Cygan, R.T., & Cygan, R.T. (2013). Molecular simulations of carbon dioxide and water: Cation solvation [Presentation]. Environmental Science and Technology. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84871798083&origin=inward

Greathouse, J.A., Cygan, R.T., Zeitler, T., & Zeitler, T. (2012). Force field development for molecular dynamics simulations of clay minerals [Conference]. https://www.osti.gov/biblio/1116302

Greathouse, J.A., Cygan, R.T., Teich-McGoldrick, S., Nenoff, T.M., & Nenoff, T.M. (2012). Molecular Dynamics of Interfacial Water and Cations Associated with Clay Minerals [Conference]. https://www.osti.gov/biblio/1116315

Zavadil, K.R., Spoerke, E.D., Delnick, F.M., Anderson, T.M., Apblett, C.A., Cygan, R.T., Ihlefeld, J.F., & Ihlefeld, J.F. (2012). Sodium-based Battery Development A family of batteries for large scale storage [Conference]. https://www.osti.gov/biblio/1073435

Muller, R.P., Cygan, R.T., Deng, J., Frischknecht, A.L., Hewson, J.C., Moffat, H.K., Tenney, C.M., Schultz, P.A., Wagner, G.J., & Wagner, G.J. (2012). Modeling thermal abuse in transportation batteries. 10.2172/1055648

Cygan, R.T., Greathouse, J.A., Thurmer, K., Gordon, M., & Gordon, M. (2012). Methane Hydrate Formation on Clay Mineral Surfaces: Thermodynamic Stability and Heterogeneous Nucleation Mechanisms [Conference]. https://www.osti.gov/biblio/1073444

Zeitler, T., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Forcefield development for clay mineral edges [Conference]. https://www.osti.gov/biblio/1064294

Greathouse, J.A., Cygan, R.T., Jove-Colon, C.F., & Jove-Colon, C.F. (2012). Swelling curves for clays as a function of cation and temperature [Conference]. https://www.osti.gov/biblio/1073250

Cygan, R.T., Greathouse, J.A., Jove-Colon, C.F., & Jove-Colon, C.F. (2012). Swelling curves for clays as a function of cation and temperature [Conference]. https://www.osti.gov/biblio/1073320

Cygan, R.T., Greathouse, J.A., Jove-Colon, C.F., & Jove-Colon, C.F. (2012). Swelling curves for clays as a function of cation and temperature [Conference]. https://www.osti.gov/biblio/1073271

Spoerke, E.D., Hudak, N.S., Rodriguez, M.A., Cygan, R.T., Boyle, T., Wheeler, J.S., Zarick, H.F., Ingersoll, D., Delnick, F.M., & Delnick, F.M. (2012). Electroactive Iron Oxides: Rusty Electrodes for Lithium Ion Batteries [Conference]. https://www.osti.gov/biblio/1117623

Zavadil, K.R., Apblett, C.A., Delnick, F.M., Spoerke, E.D., Cygan, R.T., Anderson, T.M., & Anderson, T.M. (2012). Sodium-based Battery Development Programmatic Overview [Conference]. https://www.osti.gov/biblio/1078455

Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Molecular Dynamics Simulations of Structural and Mechanical Properties of Muscovite: Pressure and Temperature Effects. Journal of Physical Chemistry C. https://www.osti.gov/biblio/1078626

Greathouse, J.A., Cygan, R.T., Teich-McGoldrick, S., Nenoff, T.M., & Nenoff, T.M. (2012). Molecular Models of Water and Cation Interactions at Layered Mineral Interfaces [Conference]. https://www.osti.gov/biblio/1068323

Greathouse, J.A., Cygan, R.T., Zeitler, T., & Zeitler, T. (2012). Molecular simulations of clay mineral dynamics: Applications and force field development [Conference]. https://www.osti.gov/biblio/1068353

Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Cover Letter for paper entitled %22 Molecular dynamics simulations of structural and mechanical properties of muscovite: pressure and temperature effects%22. Journal of physical chemistry C. https://www.osti.gov/biblio/1078633

Zeitler, T., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure [Conference]. Physical Chemistry Chemical Physics. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84855997855&origin=inward

Zeitler, T., Greathouse, J.A., Cygan, R.T., & Cygan, R.T. (2012). Effects of thermodynamic ensembles and mineral surfaces on interfacial water structure. Physical Chemistry Chemical Physics, 14(5), pp. 1728-1734. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84855997855&origin=inward