Publications

Long, D.M., Watt, J., McClary, S.A., Hahn, N.T., Zavadil, K.R., Jungjohann, K.L., Xu, G., Yoon, H., Greathouse, J.A., & Greathouse, J.A. (2020). Cryo-FIB and cryo-TEM at CINT: Imaging solid/liquid interfaces battery interphases and beam sensitive materials [Conference Poster]. https://www.osti.gov/biblio/1822628

Greathouse, J.A., Long, D.M., Xu, G., Yoon, H., Kim, I., Jungjohann, K.L., & Jungjohann, K.L. (2020). Partitioning of Complex Fluids at Mineral Surfaces. 10.2172/1670529

Sinclair, J.M., Greathouse, J.A., & Greathouse, J.A. (2020). Use of Computational Methods to Aid in Transport Modeling [Presentation]. https://www.osti.gov/biblio/1812990

Leverant, C.J., Harvey, J.A., Allers, J.P., Greathouse, J.A., Alam, T.M., & Alam, T.M. (2020). Machine Learning Based Upscaling of Finite-Box Size Molecular Dynamics Diffusion Simulations [Presentation]. https://www.osti.gov/biblio/1814581

Gonzalez, R.I., Rojas-Nunez, J., Valencia, F.J., Munoz, F., Baltazar, S.E., Allende, S., Rogan, J., Valdivia, J.A., Kiwi, M., Bocalbos, R.R., Greathouse, J.A., & Greathouse, J.A. (2020). Imogolite in water: Simulating the effects of nanotube curvature on structure and dynamics. Applied Clay Science, 191(C). 10.1016/j.clay.2020.105582

Greathouse, J.A. (2020). Molecular Simulations of Complex Fluid Interactions with Clay Mineral Surfaces [Presentation]. https://www.osti.gov/biblio/1807397

Xu, G., Greathouse, J.A., & Greathouse, J.A. (2020). Effects of Mineral Adsorption on Subsurface Gas Transport [Conference Poster]. 10.46427/gold2020.2938

Zeitler, T., Kuhlman, K.L., Greathouse, J.A., & Greathouse, J.A. (2020). Parameter Sensitivity in Subsurface Gas Transport Calculations [Conference Poster]. https://www.osti.gov/biblio/1787447

Long, D.M., Xu, G., Yoon, H., Greathouse, J.A., Jungjohann, K.L., Foulk, J.W., & Foulk, J.W. (2020). Chemistry and Structure of AOT Surfactants on Mica Investigated with Cryogenic Electron Microscopy and Molecular Dynamics [Conference Poster]. 10.46427/gold2020.1632

Greathouse, J.A., Weck, P.F., Gordon, M., Kim, E., Bryan, C.R., & Bryan, C.R. (2020). Molecular dynamics simulation of zirconium tungstate amorphization and the amorphous-crystalline interface. Journal of Physics Condensed Matter, 32(8). 10.1088/1361-648X/ab5377

Greathouse, J.A. (2019). Predicting Gas Transport in the Subsurface [Presentation]. https://www.osti.gov/biblio/1762586

Priest, C.W., Kinnan, M., McGarvey, D., Alam, T.M., Burton, P.D., Creasy, B., Greathouse, J.A., Rempe, S., & Rempe, S. (2019). Tactical Disablement of Neat Chemical Weapons [Conference Poster]. https://www.osti.gov/biblio/1643287

Ho, T.A., Wang, Y., Greathouse, J.A., Xu, G., Criscenti, L., & Criscenti, L. (2019). Molecular Insight into the Swelling of Geological Materials [Conference Poster]. https://www.osti.gov/biblio/1643574

Harvey, J.A., McEntee, M., Garibay, S., Durke, E., Decoste, J., Greathouse, J.A., Gallis, D.F.S., & Gallis, D.F.S. (2019). Sarin on Defective Metal-Organic Framework UiO-66: An Infrared Spectroscopy Study Combined with Density Functional Theory [Conference Poster]. https://www.osti.gov/biblio/1643631

Agrawal, M., Sholl, D., Gallis, D.F.S., Greathouse, J.A., & Greathouse, J.A. (2019). Using Computer Simulations to Select Simulants for Capture of Chemical Warfare Agents in Nanoporous Materials [Presentation]. https://www.osti.gov/biblio/1646108

Harvey, J.A., McEntee, M.L., Garibay, S.J., Durke, E.M., Decoste, J.B., Greathouse, J.A., Gallis, D.F.S., & Gallis, D.F.S. (2019). Spectroscopically Resolved Binding Sites for the Adsorption of Sarin Gas in a Metal-Organic Framework: Insights beyond Lewis Acidity. Journal of Physical Chemistry Letters, 10(17), pp. 5142-5147. 10.1021/acs.jpclett.9b01867

Bryan, C.R., Gordon, M., Greathouse, J.A., Weck, P.F., Kim, E., & Kim, E. (2019). Novel Zoned Waste-forms for High-Priority Radionuclide Waste Streams. 10.2172/1569156

Ho, T.A., Criscenti, L., Greathouse, J.A., & Greathouse, J.A. (2019). Revealing Transition States during the Hydration of Clay Minerals. Journal of Physical Chemistry Letters, 10(13), pp. 3704-3709. 10.1021/acs.jpclett.9b01565

Duncan, T., Greathouse, J.A., & Greathouse, J.A. (2019). Modeling Fe(II) Adsorption in Silica Nanopores [Presentation]. https://www.osti.gov/biblio/1807085

Weck, P.F., Kim, E., Gordon, M., Greathouse, J.A., Meserole, S., Bryan, C.R., & Bryan, C.R. (2019). Elucidating Structure-Spectral Property Relationships of Negative Thermal Expansion Zr2(WO4)(PO4)2: A First-Principles Study with Experimental Validation. Journal of Physical Chemistry C, 123(35), pp. 21607-21616. 10.1021/acs.jpcc.9b06069

Allendorf, M., Doty, F.P., Benin, A.I., Stavila, V., Wang, T.C., Greathouse, J.A., Nilsson, M., & Nilsson, M. (2019). Exploiting the Tailorable Nanoporosity of Metal-Organic Frameworks for In-Situ Identification of Radioisotopes [Conference Poster]. https://www.osti.gov/biblio/1640848

Greathouse, J.A., Ho, T.A., Criscenti, L., & Criscenti, L. (2019). Mechanism of montmorillonite interlayer hydration from potential of mean force molecular dynamics simulations [Conference Poster]. https://www.osti.gov/biblio/1640160

Criscenti, L., Ho, T.A., Greathouse, J.A., Wang, Y., & Wang, Y. (2019). Enhanced Ion Adsorption on Gibbsite Nanoparticles and the Formation of Gibbsite Nano-Aggregates from Simulated Compaction and Dewatering [Conference Poster]. https://www.osti.gov/biblio/1639663

Gordon, M., Bryan, C.R., Greathouse, J.A., Weck, P.F., Kim, E., Payne, C., & Payne, C. (2019). Synthesis and processing of meta-stable negative thermal expansion materials ZrW2O8 and Zr2WP2O12 as a wasteform [Conference Poster]. https://www.osti.gov/biblio/1639760

Greathouse, J.A., Criscenti, L., Ilgen, A.G., Leung, K., Knight, A.W., Ho, T.A., Harvey, J.A., & Harvey, J.A. (2019). Interfacial Geochemistry of Nanopores: Molecular Behavior in Subsurface Environments [Conference Poster]. https://www.osti.gov/biblio/1639727