Understanding molecular-scale effects on fracture can inform resource extraction and help maintain the nation’s infrastructure 

Three images show liquid nanoindentation setup, the indentation site, and water inside the crack tip in a molecular dynamics simulation.
Three images show liquid nanoindentation setup, the indentation site, and water inside the crack tip in a molecular dynamics simulation.

Subcritical fracture controls deformation and permeability of rocks and degradation of manmade materials. To further understand the chemical mechanisms controlling subcritical fracture, this three-year project created nanomechanical and continuum-scale mechanics experiments to assess elastic, plastic, and brittle deformation of single crystals and multi-component rocks in reactive chemical environments. Additionally, Sandia researchers developed atomistic and continuum-scale modeling approaches to predict fracturing in silicate, carbonate, and oxide solids, mimicking those reactive environments. The team, in conjunction with Sandia Alliance partner University of Illinois at Urbana-Champaign is developing a new data analysis tool to assess scale dependency during nanoindentation of laminated crystals. The experiments and models indicated that while calcium oxide phases are extremely sensitive to the presence of water, calcium carbonate undergoes only mild water-weakening and ion-specific interactions that can significantly decrease fracturing. Understanding molecular scale effects on fracture could revolutionize the nation’s use of subsurface systems for resource extraction, storage of CO2 and nuclear waste, and help maintain essential infrastructure relevant to national security. The project’s findings to date are reported in Journal of Materials Science, The Journal of Physical Chemistry C, and Physical Review E.  

Sandia researchers linked to work 

  • Anastasia Illgen 
  • Haley Davis 
  • Jennifer Wilson 
  • Robert Choens 
  • Jessica Rimsza 
  • Scott Grutzik 

Sponsored by 

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Associated Publications

  • Ilgen, A.G., Borguet, E., Geiger, F.M., Gibbs, J.M., Grassian, V.H., Jun, Y.S., Kabengi, N., Kubicki, J.D., & Kubicki, J.D. (2024). Bridging molecular-scale interfacial science with continuum-scale models. Nature Communications, 15(1). https://doi.org/10.1038/s41467-024-49598-y Publication ID: 124908
  • Leung, K., Ilgen, A.G., & Ilgen, A.G. (2024). Modeling separation of lanthanides via heterogeneous ligand binding. Physical Chemistry Chemical Physics, 26(30), pp. 20427-20439. https://doi.org/10.1039/D4CP00880D Publication ID: 125164
  • Rimsza, J.M., Duwal, S., Root, H.D., & Root, H.D. (2024). Impact of Vertex Functionalization on Flexibility of Porous Organic Cages. ACS Omega, 9(26), pp. 29025-29034. https://doi.org/10.1021/acsomega.4c04186 Publication ID: 124848
  • Wilson, J.E., Heath, J.E., Kuhlman, K.L., Xu, G., Bodmer, M.A., Broome, S.T., Jaramillo, J.L., Barrow, P.C., Rodriguez, M.A., Griego, J.J.M., Valdez, N.R., & Valdez, N.R. (2024). PE1 Site Characterization: Data Documentation on Geologic and Hydrologic Lab Testing. https://www.osti.gov/biblio/2429952 Publication ID: 125084
  • Wilson, J.E., Bodmer, M.A., Townsend, M.J., Choens, R.C., Bartlett, T., Dietel, M., Downs, N.M., Bachman, W.B., Smith, D., Larotonda, J.M., Jaramillo, J.L., Barrow, P.C., Kibikas, W., Sam, R.C.W.P., Broome, S.T., Davenport, K., & Davenport, K. (2024). LYNM-PE1 Seismic Parameters from Borehole Log, Laboratory, and Tabletop Measurements. https://www.osti.gov/biblio/2429945 Publication ID: 125060
  • Sava Gallis, D.F., Sikma, R.E., Song, B., Deneff, J.I., Smith, J., Sanchez, K., Reyes, R.A., Fritzsching, K.J., Ilgen, A.G., & Ilgen, A.G. (2024). Tuning the pore chemistry of Zr-MOFs for efficient metal ion capture from complex streams. Chemical Communications, 60(45), pp. 5808-5811. https://doi.org/10.1039/d4cc00320a Publication ID: 124824
  • Rimsza, J.M., Mills, M.M., Walder, B.J., Fritzsching, K.J., Jove-Colon, C.F., Bullard, J.W., Lapeyre, J., McEnroe, T., Matteo, E.N., Tuinukuafe, A.A., & Tuinukuafe, A.A. (2024). Natural carbonation of portland cement with synthetic zeolite Y as a supplementary cementitious material. Construction and Building Materials, 425, pp. 1-1. https://doi.org/10.1016/j.conbuildmat.2024.136068 Publication ID: 125228
  • Hurlock, M.J., Christian, M.S., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2024). Design Principles Guiding Solvent Size Selection in ZIF-Based Type 3 Porous Liquids for Permanent Porosity. ACS Materials Au, 4(2), pp. 224-237. https://doi.org/10.1021/acsmaterialsau.3c00094 Publication ID: 122556
  • Rimsza, J.M., Jones, R.E., & Jones, R.E. (2024). Inelastic relaxation processes in amorphous sodium silicates. Journal of the American Ceramic Society, 107(3), pp. 1883-1894. https://doi.org/10.1111/jace.19435 Publication ID: 123184
  • Buche, M.R., Grutzik, S.J., & Grutzik, S.J. (2024). Statistical mechanical model for crack growth. Physical Review E, 109(1). https://doi.org/10.1103/physreve.109.015001 Publication ID: 122784
  • Rimsza, J.M., Hurlock, M.J., Nenoff, T.M., Christian, M.S., & Christian, M.S. (2023). CO2 adsorption mechanisms at the ZIF-8 interface in a Type 3 porous liquid. Journal of Molecular Liquids, 395(1). https://doi.org/10.1016/j.molliq.2023.123913 Publication ID: 124264
  • Buche, M.R., Rimsza, J.M., & Rimsza, J.M. (2023). Modeling single-molecule stretching experiments using statistical thermodynamics. Physical Review E, 108(6). https://doi.org/10.1103/physreve.108.064503 Publication ID: 122856
  • Kibikas, W., Choens, R.C., Bauer, S.J., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2023). Water-Weakening and Time-Dependent Deformation of Organic-Rich Chalks. Rock Mechanics and Rock Engineering, 56(11), pp. 8041-8059. https://doi.org/10.1007/s00603-023-03453-6 Publication ID: 107028
  • Hurlock, M.J., Christian, M.S., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2023). Type 3 Porous Liquid Design Based on Pore Accessibility and Framework Stability [Poster]. https://doi.org/10.2172/2430583 Publication ID: 125988
  • Gupta, S., West, G., Wilson, M.A., Grutzik, S.J., Warner, D.H., & Warner, D.H. (2023). Identifying crack tip position and stress intensity factors from displacement data. International Journal of Fracture, 243(1), pp. 47-63. https://doi.org/10.1007/s10704-023-00729-4 Publication ID: 123260
  • Hurlock, M.J., Christian, M.S., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2023). Solvent Infiltration in ZIF-based Type 3 Porous Liquids: Effects on Pore Accessibility and CO2 adsorption [Conference Poster]. https://doi.org/10.2172/2430685 Publication ID: 126360
  • Rimsza, J.M., Tuinukuafe, A.A., Akula, P., Bastola, A., & Bastola, A. (2023). Development of Low-Carbon Building Products Using CO2 Sequestered into Chemically Stabilized Soils [Conference Poster]. https://doi.org/10.2172/2430585 Publication ID: 125996
  • Hurlock, M.J., Christian, M.S., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2023). Solvent-MOF Interactions in Type 3 Porous Liquids: Effect on Pore Accessibility and CO2 adsorption [Conference Presenation]. https://doi.org/10.2172/2430509 Publication ID: 125724
  • Janicki, T.D., Chacon, C.M., Chiu, E., Gibson, J., Grutzik, S.J., Hattar, K., Hennig, R., Parkin, C., Podlevsky, J., Rezwan, A.A., Bishop, C., Lane, J.M.D., & Lane, J.M.D. (2023). Characterizing silicon nitride crystallization with empirical potentials in LAMMPS [Conference Presenation]. https://doi.org/10.2172/2430454 Publication ID: 125560
  • Rimsza, J.M., Duwal, S., Root, H.D., & Root, H.D. (2023). Compression of Porous Organic Cages for Gas Capture [Conference Presenation]. https://doi.org/10.2172/2430433 Publication ID: 125492
  • Knight, A.W., Ilgen, A.G., Harvey, J.A., & Harvey, J.A. (2023). Development of crystal graph neural networks for the prediction of defect energies in calcite [Conference Presenation]. https://doi.org/10.2172/2430408 Publication ID: 125408
  • Janicki, T.D., Chacon, C.M., Chiu, E., Gibson, J., Grutzik, S.J., Hattar, K., Hennig, R., Parkin, C., Podlevsky, J., Rezwan, A.A., Bishop, C., Lane, J.M.D., & Lane, J.M.D. (2023). Atomistic mechanisms of silicon nitride crystallization elucidated by molecular dynamics [Conference Presenation]. https://doi.org/10.2172/2430401 Publication ID: 125384
  • Harvey, J.A., Ilgen, A.G., & Ilgen, A.G. (2023). Identifying predictive structural characteristics of metal-organic frameworks for the transport and separation of rare-earthed elements using machine learning [Conference Presenation]. https://doi.org/10.2172/2430397 Publication ID: 125368
  • Kuhlman, K.L., Mills, M.M., Jayne, R., Matteo, E.N., Herrick, C., Nemer, M., Xiong, Y., Choens, R.C., Paul, M.J., Downs, C., Stauffer, P., Boukhalfa, H., Guiltinan, E., Rahn, T., Otto, S., Davis, J., Eldridge, D., Stansberry, A., Rutqvist, J., … Wang, J. (2023). Brine Availability Test in Salt (BATS) FY23 Update. https://doi.org/10.2172/2369628 Publication ID: 124732
  • Hurlock, M.J., Nenoff, T.M., Rimsza, J.M., Fritzsching, K.J., Rademacher, D.X., Christian, M.S., & Christian, M.S. (2023). Experimental and Computational Mechanisms that Govern Long-Term Stability of CO2-Adsorbed ZIF-8-Based Porous Liquids. ACS Applied Materials and Interfaces, 15(27), pp. 32792-32802. https://doi.org/10.1021/acsami.3c06177 Publication ID: 123660
  • Rimsza, J.M., Tuinukuafe, A.A., Akula, P., Bastola, A., & Bastola, A. (2023). Development of Low-Carbon Building Products Using CO2 Sequestered into Chemically Stabilized Soils [Conference Paper]. https://www.osti.gov/biblio/2430919 Publication ID: 127160
  • Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2023). Carbon Capture in Fully Hydrated Cement-Mordenite [Conference Presenation]. https://doi.org/10.2172/2430819 Publication ID: 126808
  • Rimsza, J.M., Ilgen, A.G., & Ilgen, A.G. (2023). Structural and Fracture Properties of Anhydrous Amorphous Calcium Carbonate [Conference Presenation]. https://doi.org/10.2172/2431032 Publication ID: 127572
  • Frederick, J.M., Bull, D.L., Mota, A., Tezaur, I.K., Jones, B., Bristol, E., Choens, R.C., Flanary, C., Jones, C., Ward Jones, M., & Ward Jones, M. (2023). Development of the Arctic Coastal Erosion Model with a Demonstration at Drew Point, AK [Conference Presenation]. https://doi.org/10.2172/2431003 Publication ID: 127468
  • Tuinukuafe, A.A., Rimsza, J.M., & Rimsza, J.M. (2023). Stability of Synthetic Zeolites in Portland Cement [Conference Presenation]. https://doi.org/10.2172/2430949 Publication ID: 127276
  • Nenoff, T.M., Rimsza, J.M., Hurlock, M.J., & Hurlock, M.J. (2023). Experimental and Computational Mechanisms that govern Long-term Stability of CO2 adsorbed ZIF-8 Based Porous Liquids [Conference Presenation]. https://doi.org/10.2172/2430816 Publication ID: 126796
  • Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2023). Design of enhanced porous organic cage solubility in Type 2 porous liquids. Journal of Molecular Liquids, 377. https://doi.org/10.1016/j.molliq.2023.121536 Publication ID: 123512
  • Rimsza, J.M., Nenoff, T.M., Christian, M.S., & Christian, M.S. (2023). Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal-Organic Frameworks. Journal of Physical Chemistry A, 127(13), pp. 2881-2888. https://doi.org/10.1021/acs.jpca.2c07751 Publication ID: 123344
  • Hurlock, M.J., Nenoff, T.M., Rimsza, J.M., Christian, M.S., & Christian, M.S. (2023). Solvent Composition Influence on CO2 Reactivity and Stability in Aqueous ZIF-8 Type 3 Porous Liquids [Conference Poster]. https://doi.org/10.2172/2431640 Publication ID: 129636
  • Christian, M.S., Fritzsching, K.J., Harvey, J.A., Sava Gallis, D.F., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2023). Stabilization of Rare-Earth (RE) MOFs by Fluorine [Conference Presenation]. https://doi.org/10.2172/2431599 Publication ID: 129488
  • Strong, K.T., Rogers, T.J., Grutzik, S.J., Bachman, W.B., & Bachman, W.B. (2023). Predicting Tensile Failure Stress of Soldered Ceramics [Conference Presenation]. https://doi.org/10.2172/2431434 Publication ID: 129024
  • Knight, A.W., Harvey, J.A., Shohel, M., Lu, P., Cummings, D.P., Ilgen, A.G., & Ilgen, A.G. (2023). The combined effects of Mg2+ and Sr2+ incorporation during CaCO3 precipitation and crystal growth. Geochimica et Cosmochimica Acta, 345(N/A), pp. 16-33. https://doi.org/10.1016/j.gca.2023.01.021 Publication ID: 123832
  • Buche, M.R., Grutzik, S.J., Silberstein, M.N., & Silberstein, M.N. (2023). An asymptotic approach for the statistical thermodynamics of certain model systems [Conference Presenation]. https://doi.org/10.2172/2431858 Publication ID: 130432
  • Lane, J.M.D., Grutzik, S.J., Hattar, K., Lim, H., Podlevsky, J., Bishop, C., Janicki, T.D., & Janicki, T.D. (2023). Understanding Silicon Nitride Crystallization from Amorphous Deposited Layers with Molecular Dynamics [Conference Presenation]. https://doi.org/10.2172/2431777 Publication ID: 130112
  • Christian, M.S., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2023). Effect of Linker Structure and Functionalization on Secondary Gas formation in Metal-Organic Frameworks [Conference Presenation]. https://doi.org/10.2172/2431765 Publication ID: 130068
  • Hurlock, M.J., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2023). Structure-property Relationships of ZIF-based Porous Liquids for CO2 Adsorption [Conference Presenation]. https://doi.org/10.2172/2431711 Publication ID: 129868
  • Christian, M.S., Hurlock, M.J., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2023). Salvation Structure and CO2 Capture Mechanisms in a Simulated ZIF-8 Porous Liquid [Conference Poster]. https://doi.org/10.2172/2431622 Publication ID: 129568
  • Clarke, B.D., Flicek, R.C., Bachman, W.B., Huber, T., Delrio, F.W., Grutzik, S.J., & Grutzik, S.J. (2023). Experiments and Modeling of Viscoelastic Delamination Through a Transition in Validity of Small-Scale Yielding [Conference Presenation]. https://doi.org/10.2172/2431974 Publication ID: 130836
  • Abdellatef, M., Murcia, D.H., al Shanti, S., Hamidi, F., Rimsza, J.M., Yoon, H., Gunawan, B., Taha, M.R., & Taha, M.R. (2023). Development and Characterization of a Sustainable Bio-Polymer Concrete with a Low Carbon Footprint. Polymers, 15(3). https://doi.org/10.3390/polym15030628 Publication ID: 106712
  • Grutzik, S.J., Diebold, T.W., Strong, K.T., & Strong, K.T. (2023). Statistical Modeling of Mechanical Lifetime in Glass and Ceramic [Conference Presenation]. https://doi.org/10.2172/2432127 Publication ID: 131312
  • Rimsza, J.M., Jones, R.E., & Jones, R.E. (2023). Fracture mechanisms of sodium silicate glasses. International Journal of Applied Glass Science, 14(1), pp. 27-37. https://doi.org/10.1111/ijag.16594 Publication ID: 80878
  • Frederick, J.M., Bull, D.L., Mota, A., Tezaur, I.K., Choens, R.C., & Choens, R.C. (2022). Demonstration of the ACE (Arctic Coastal Erosion) model at Drew Point, AK during a permafrost bluff block collapse event in summer 2018 [Conference Poster]. https://doi.org/10.2172/2006338 Publication ID: 122040
  • Yoon, H., Williams, M., Choens, R.C., & Choens, R.C. (2022). Geomechanical and geophysical properties of gypsum-based 3D printed geomaterials [Conference Poster]. https://doi.org/10.2172/2006329 Publication ID: 122004
  • Kuhlman, K.L., Mills, M.M., Choens, R.C., Herrick, C., Jayne, R., & Jayne, R. (2022). Brine Availability Test in Salt (BATS) Heater Test at WIPP – First Phase Results and Update – 23358 [Conference Paper]. https://www.osti.gov/biblio/2006295 Publication ID: 121892
  • Choens, R.C., Ilgen, A.G., & Ilgen, A.G. (2022). Surface chemistry controls on crack growth in plagioclase feldspars [Conference Poster]. https://doi.org/10.2172/2006292 Publication ID: 121880
  • Kibikas, W., Choens, R.C., & Choens, R.C. (2022). Impact of thermo-mechanical properties on deformation behavior of potential host rock for nuclear waste disposal [Conference Presenation]. https://doi.org/10.2172/2006269 Publication ID: 121788
  • Kuhlman, K.L., Mills, M.M., Heath, J.E., Paul, M.J., Good, F.T., Wilson, J.E., Broome, S.T., & Broome, S.T. (2022). Multiporosity Parameter Estimation of Multiphase Flow from Imbibition in Tuff [Conference Poster]. https://doi.org/10.2172/2006218 Publication ID: 121584
  • Nenoff, T.M., Rimsza, J.M., Sava Gallis, D.F., Vogel, D.J., Christian, M.S., Hurlock, M.J., Fritzsching, K.J., Henkelis, S., & Henkelis, S. (2022). Design, Realization, Applications of Gas and Ion Separations Materials [Conference Presenation]. https://doi.org/10.2172/2006154 Publication ID: 121332
  • Kibikas, W., Choens, R.C., Wilson, J.E., Homel, M., Achour, S., Huang, J., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2022). Borehole Stability in the Ghareb Formation [Conference Presenation]. https://doi.org/10.2172/2006091 Publication ID: 121092
  • Christian, M.S., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2022). Discovery of Complex Binding and Reaction Mechanisms from Ternary Gases in Rare Earth Metal–Organic Frameworks. Chemistry – A European Journal, 28(58). https://doi.org/10.1002/chem.202201926 Publication ID: 80106
  • Christian, M.S., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2022). Effect of Linker Structure and Functionalization on Secondary Gas Formation in Metal-Organic Frameworks [Conference Presenation]. https://doi.org/10.2172/2006061 Publication ID: 120972
  • Hernandez-Sanchez, B.A., Boyle, T., Rimsza, J.M., Boissiere, J., Chackerian, S., Romero, M., Salinas, P.A., Padilla, N., & Padilla, N. (2022). Development of Metal Boride/Carbide Precursors for CVD Applications [Conference Poster]. https://doi.org/10.2172/2005895 Publication ID: 120332
  • Abdellatef, M., Gunawan, B., Rimsza, J.M., Yoon, H., Taha, M.R., al Shani, S., & al Shani, S. (2022). Development and characterization of a sustainable bio-based polymer concrete with a low carbon footprint [Conference Presenation]. https://doi.org/10.2172/2005726 Publication ID: 120040
  • Clarke, B.D., Flicek, R.C., Bachman, W.B., Huber, T., Delrio, F.W., Grutzik, S.J., & Grutzik, S.J. (2022). Experiments and Modeling of Viscoelastic Delamination Through a Transition in Validity of Small-Scale Yielding [Conference Presenation]. https://doi.org/10.2172/2005716 Publication ID: 120000
  • Rogers, T.J., Strong, K.T., Grutzik, S.J., Bachman, W.B., Wheeling, R., & Wheeling, R. (2022). Soldered Tensile Failure Stress of Ceramics in Multilayered Ceramic Capacitors [Conference Poster]. https://doi.org/10.2172/2005673 Publication ID: 119832
  • Hurlock, M.J., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2022). Design and Realization of Nanoporous Materials for Acid Gas Separations and Sensing [Conference Presenation]. https://doi.org/10.2172/2005668 Publication ID: 119812
  • Hurlock, M.J., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2022). Structure-property relationships of ZIF-based porous liquids for CO2 adsorption [Conference Presenation]. https://doi.org/10.2172/2005368 Publication ID: 118920
  • Abdellatef, M., Ho, C.K., Kobos, P., Gunawan, B., Rimsza, J.M., Yoon, H., Taha, M.M.R., & Taha, M.M.R. (2022). Biopolymer Concrete. https://doi.org/10.2172/1888878 Publication ID: 106616
  • Rimsza, J.M., Nenoff, T.M., Christian, M.S., Hurlock, M.J., & Hurlock, M.J. (2022). Carbon Capture in Novel Porous Liquids. https://doi.org/10.2172/1888616 Publication ID: 80250
  • Delrio, F.W., Grutzik, S.J., Mook, W.M., Dickens, S.M., Kotula, P.G., Hintsala, E.D., Stauffer, D.D., Boyce, B.L., & Boyce, B.L. (2022). In-situ, nanoscale fracture toughness measurements for improved mechanical interfaces. https://doi.org/10.2172/1885209 Publication ID: 80127
  • Christian, M.S., Fritzsching, K.J., Harvey, J.A., Sava Gallis, D.F., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2022). Novel Rare Earth-DOBDC MOFs: Enhanced Framework Stability via Cluster Fluorination for Acid Gas Separations [Conference Poster]. https://doi.org/10.2172/2004790 Publication ID: 117988
  • Yoon, H., Kucala, A., Chang, K.W., Martinez, M., Bachman, W.B., Kadeethum, T., Warren, M., Wilson, J.E., Broome, S.T., Stewart, L.K., Estrada, D., Bouklas, N., Fuhg, J.N., & Fuhg, J.N. (2022). Computational Analysis of Coupled Geoscience Processes in Fractured and Deformable Media. https://doi.org/10.2172/1890064 Publication ID: 80248
  • Rimsza, J.M., Strong, K.T., Buche, M.R., Jones, R.E., Nakakura, C.Y., Weyrauch, N., Brow, R., Duree, J.M., Stephens, K.S., Grutzik, S.J., & Grutzik, S.J. (2022). Stress Intensity Thresholds for Development of Reliable Brittle Materials. https://doi.org/10.2172/1888358 Publication ID: 80238
  • Christian, M.S., Fritzsching, K.J., Harvey, J.A., Sava Gallis, D.F., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2022). Dramatic Enhancement of Rare-Earth Metal-Organic Framework Stability Via Metal Cluster Fluorination. JACS Au, 2(8), pp. 1889-1898. https://doi.org/10.1021/jacsau.2c00259 Publication ID: 80068
  • Ilgen, A.G. (2022). Vibrational properties of water confined in mesoporous silica and lanthanide adsorption in silica and alumina nanopores [Conference Presenation]. https://doi.org/10.2172/2006380 Publication ID: 122204
  • Rimsza, J.M., Kuhlman, K.L., Torrence, C., Rigali, M.J., Nenoff, T.M., & Nenoff, T.M. (2022). Modeling for nuclear waste disposal: from materials to minerals [Conference Presenation]. https://doi.org/10.2172/2004471 Publication ID: 117072
  • Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2022). Gas Interactions with CC13-based Type 2 Porous Liquids [Conference Presenation]. https://doi.org/10.2172/2004459 Publication ID: 117024
  • Christian, M.S., Fritzsching, K.J., Harvey, J.A., Sava Gallis, D.F., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2022). Stabilization of Rare Earth (RE) DOBDC MOFs by Fluorine [Conference Presenation]. https://doi.org/10.2172/2004347 Publication ID: 116604
  • Rimsza, J.M., Henkelis, S., Rohwer, L.E.S., Sava Gallis, D.F., Nenoff, T.M., & Nenoff, T.M. (2022). Crystal Prediction and Design of Tunable Light Emission in BTB-Based Metal-Organic Frameworks. Advanced Optical Materials, 10(16). https://doi.org/10.1002/adom.202200058 Publication ID: 80856
  • Buche, M.R., Silberstein, M.N., Grutzik, S.J., & Grutzik, S.J. (2022). Freely jointed chain models with extensible links. Physical Review E, 106(2). https://doi.org/10.1103/physreve.106.024502 Publication ID: 80094
  • Ruggles, T., Grutzik, S.J., Michael, J.R., & Michael, J.R. (2022). Local stress measurements in microelectronic devices using HREBSD [Conference Presenation]. https://doi.org/10.2172/2004152 Publication ID: 115860
  • Ilgen, A.G., Greathouse, J., Thompson, W., Senanayake, H., & Senanayake, H. (2022). Hydrogen-bonding networks in nanoconfined water [Conference Presenation]. https://doi.org/10.2172/2004088 Publication ID: 115604
  • Torrence, C.E., Trageser, J., Jones, R.E., Rimsza, J.M., & Rimsza, J.M. (2022). Sensitivity of the strength and toughness of concrete to the properties of the interfacial transition zone. Construction and Building Materials, 336. https://doi.org/10.1016/j.conbuildmat.2022.126875 Publication ID: 80774
  • Rimsza, J.M., Ilgen, A.G., & Ilgen, A.G. (2022). Water Weakening of Calcium Oxide. Journal of Physical Chemistry C, 126(22), pp. 9493-9501. https://doi.org/10.1021/acs.jpcc.2c01343 Publication ID: 80827
  • Rimsza, J.M., Christian, M.S., Nenoff, T.M., & Nenoff, T.M. (2022). Gas Interactions with CC3-based Type 2 Porous Liquids [Conference Poster]. https://doi.org/10.2172/2003796 Publication ID: 114476
  • Rimsza, J.M., Chapman, K., Nenoff, T.M., & Nenoff, T.M. (2022). Energetics and Structure of Ag-Water Clusters formed in Si/Al-Mordenite [Conference Presenation]. https://doi.org/10.2172/2003794 Publication ID: 114468
  • Kibikas, W., Bauer, S.J., Choens, R.C., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2022). Thermal-hydrological-mechanical characterization of the Ghareb formation at conditions of high-level nuclear waste disposal [Conference Presenation]. https://doi.org/10.2172/2003740 Publication ID: 114252
  • Choens, R.C., Kuhlman, K.L., Herrick, C., Otto, S., & Otto, S. (2022). Acoustic Emission Monitoring of Thermal Cycling in Salt at the Waste Isolation Pilot Plant [Conference Poster]. https://doi.org/10.2172/2003690 Publication ID: 114056
  • Christian, M.S., Vogel, D.J., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2022). Mechanisms of Competitive Adsorption and Reactivity of Acid Gases in DOBDC MOFs [Conference Poster]. https://doi.org/10.2172/2003666 Publication ID: 113968
  • Spoerke, E.D., Rempe, S.B., Bachand, G.D., Percival, S.J., Peretti, A.S., Small, L.J., Hilmas, K., Ilgen, A.G., Xu, G., Ren, P., Gourary, J., & Gourary, J. (2022). Bio-Inspired Harvesting of Rare Earth Metals [Conference Presenation]. https://doi.org/10.2172/2003593 Publication ID: 113688
  • Delrio, F.W., Grutzik, S.J., Mook, W.M., Dickens, S.M., Kotula, P.G., Hintsala, E., Stauffer, D., Boyce, B.L., & Boyce, B.L. (2022). In-situ, nanoscale fracture toughness measurements of single-crystal silicon [Conference Presenation]. https://doi.org/10.2172/2003509 Publication ID: 113356
  • Ho, C.K., Quiroz-Arita, C.E., George, A., Hertz, K., Rimsza, J.M., Spoerke, E.D., Ambrosini, A., & Ambrosini, A. (2022). A Lifecycle Framework for Industrial Decarbonization (poster) [Conference Poster]. https://doi.org/10.2172/2003398 Publication ID: 112924
  • Rimsza, J.M., Strong, K.T., Nakakura, C.Y., Duree, J.M., Stephens, K.S., Grutzik, S.J., & Grutzik, S.J. (2022). Slow Crack Growth in Sodium-Modified Silicate Glasses [Conference Presenation]. https://doi.org/10.2172/2003287 Publication ID: 112528
  • Warren, M., Bachman, W.B., Choens, R.C., Martinez, M., Kucala, A., Yoon, H., & Yoon, H. (2022). Coupled poro-elasto-plasticity of geomaterials: Simulation and validation [Conference Presenation]. https://doi.org/10.2172/2003273 Publication ID: 112472
  • Ho, C.K., Quiroz-Arita, C.E., George, A., Hertz, K., Rimsza, J.M., Spoerke, E.D., Ambrosini, A., & Ambrosini, A. (2022). A Lifecycle Framework for Industrial Decarbonization [Conference Paper]. https://doi.org/10.1007/978-3-031-08786-8_19 Publication ID: 112284
  • Choens, R.C. (2022). Predicting the Occurrence of Mixed Mode Failure during Hydraulic Fracturing [Presentation]. https://www.osti.gov/biblio/2003008 Publication ID: 111512
  • Senanayake, H., Greathouse, J.A., Ilgen, A.G., Thompson, W., & Thompson, W. (2022). Simulations of vibrational and solvation properties of nano-confined electrolyte solutions [Conference Presenation]. https://doi.org/10.2172/2002074 Publication ID: 109272
  • Nenoff, T.M., Henkelis, S., Rimsza, J.M., Percival, S.J., Rademacher, D.X., Valdez, N.R., Rodriguez, M.A., Vogel, D.J., & Vogel, D.J. (2022). Kinetically Controlled Linker Binding in Rare Earth-DOBDC MOFs, and its Effects on Acid Gas Adsorption [Conference Paper]. https://www.osti.gov/biblio/2002070 Publication ID: 109256
  • Ilgen, A.G., Kabengi, N., & Kabengi, N. (2022). Nanoconfinement-driven changes of lanthanide adsorption energetics and coordination environment [Conference Presenation]. https://doi.org/10.2172/2002067 Publication ID: 109244
  • Yoon, H., Martinez, M., Ilgen, A.G., & Ilgen, A.G. (2022). Microfluidics applications for reactive transport and flow behavior along mineral-fluid interfaces [Conference Presenation]. https://doi.org/10.2172/2002066 Publication ID: 109240
  • Choens, R.C., Kuhlman, K.L., Herrick, C., Otto, S., & Otto, S. (2022). Acoustic Emission Monitoring of Thermal Cycling in Salt at the Waste Isolation Pilot Plant [Conference Paper]. https://doi.org/10.56952/ARMA-2022-0296 Publication ID: 109088
  • Rimsza, J.M., Henkelis, S., Sava Gallis, D.F., Rohwer, L.E.S., Nenoff, T.M., & Nenoff, T.M. (2022). Ligand-based tunable light emission in non-REE MOF structures [Conference Presenation]. https://doi.org/10.2172/2002005 Publication ID: 109016
  • Rimsza, J.M., Ilgen, A.G., & Ilgen, A.G. (2022). Chemically Assisted Weakening of CaO [Conference Presenation]. https://doi.org/10.2172/2002001 Publication ID: 109000
  • Kuhlman, K.L., Mills, M.M., Heath, J.E., Paul, M.J., Wilson, J.E., Bower, J.E., & Bower, J.E. (2022). Parameter estimation from spontaneous imbibition into volcanic tuff. Vadose Zone Journal, 21(2). https://doi.org/10.1002/vzj2.20188 Publication ID: 79959
  • Kibikas, W., Bauer, S.J., Choens, R.C., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2022). Thermal-Hydrological-Mechanical Characterization of the Ghareb Formation at Conditions of High-Level Nuclear Waste Disposal [Conference Paper]. 56th U.S. Rock Mechanics/Geomechanics Symposium. https://doi.org/10.56952/ARMA-2022-0291 Publication ID: 108984
  • Ilgen, A.G., Grutzik, S.J., Rimsza, J.M., Choens, R.C., Wilson, J.E., Buche, M.R., Davis, H., & Davis, H. (2022). Chemical Controls on the Propagation and Healing of Subcritical Fractures [Presentation]. https://www.osti.gov/biblio/2001693 Publication ID: 107860
  • Kibikas, W., Bauer, S., Choens, R.C., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2021). Mechanical and hydrologic characterization of the Ghareb formation to support high level nuclear waste disposal [Conference Poster]. https://doi.org/10.2172/2001574 Publication ID: 107408
  • Rimsza, J.M., Kuhlman, K.L., & Kuhlman, K.L. (2021). Temperature and Pressure Dependence of Salt-Brine Dihedral Angles in the Subsurface. Langmuir, 37(45), pp. 13291-13299. https://doi.org/10.1021/acs.langmuir.1c01836 Publication ID: 76596
  • Rimsza, J.M., Chapman, K.W., Nenoff, T.M., & Nenoff, T.M. (2021). Influence of Al location on formation of silver clusters in mordenite. Microporous and Mesoporous Materials, 327. https://doi.org/10.1016/j.micromeso.2021.111401 Publication ID: 75831
  • Bauer, S.J., Choens, R.C., Kibikas, W., Wilson, J.E., Homel, M.A., Achour, S., Huang, J., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2021). Borehole stability in the Ghareb formation [Presentation]. https://www.osti.gov/biblio/1897921 Publication ID: 76619
  • Grutzik, S.J. (2021). Kinetic model for environmentally assisted crack growth threshold [Conference Presenation]. https://doi.org/10.2172/1900107 Publication ID: 76914
  • Rimsza, J.M., Nakakura, C.Y., Grutzik, S.J., Strong, K.T., & Strong, K.T. (2021). Atomistic Fracture Mechanisms in Sodium Silicates [Conference Presenation]. https://doi.org/10.2172/1900356 Publication ID: 76983
  • Rimsza, J.M., Henkelis, S., Sava Gallis, D.F., Rohwer, L.E.S., Nenoff, T.M., & Nenoff, T.M. (2021). Ligand-Based Tunable White Light Emissions in Non-REE MOF Structures [Conference Paper]. https://www.osti.gov/biblio/1890895 Publication ID: 76090
  • Christian, M.S., Vogel, D.J., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2021). Competitive Adsorption and Reactivity of Acid Gases in Rare Earth Metal Organic Frameworks [Conference Paper]. https://www.osti.gov/biblio/1890889 Publication ID: 76092
  • Rimsza, J.M., Ilgen, A.G., & Ilgen, A.G. (2021). Chemically Assisted Weakening of Calcium Oxide [Conference Paper]. https://www.osti.gov/biblio/1891071 Publication ID: 76124
  • Nenoff, T.M., Henkelis, S., Rodriguez, M.A., Vogel, D.J., Rademacher, D.X., Rimsza, J.M., Valdez, N.R., Percival, S.J., & Percival, S.J. (2021). Kinetically Controlled Linker Binding in Rare Earth-DOBDC MOFs, and its Effects on Acid Gas Adsorption [Conference Paper]. https://www.osti.gov/biblio/1891597 Publication ID: 76170
  • Frederick, J.M., Eymold, W., Mota, A., Tezaur, I.K., Jones, B.M., Flanary, C., Jones, C.A., Thomas, M.A., Bristol, E.M., Choens, R.C., Jones Ward, M.K., Kasper, J., Brown, E.J., McClelland, J.W., Bull, D.L., & Bull, D.L. (2021). Demonstration of the ACE (Arctic Coastal Erosion) model at Drew Point, AK during a permafrost bluff block collapse event in summer 2018 [Conference Poster]. https://doi.org/10.2172/1891599 Publication ID: 76178
  • Delrio, F.W., Grutzik, S.J., Mook, W.M., Dickens, S.M., Boyce, B.L., Hintsala, E., Stauffer, D., Cook, R., & Cook, R. (2021). In-situ, Nanoscale Fracture Toughness Measurements of Single-crystal Silicon [Conference Presenation]. https://doi.org/10.2172/1891971 Publication ID: 76217
  • Lee, H., Vallejos, A., Rimsza, J.M., Marissa, R., Davis-Wheeler Chin, C., la Treadwell, R., & la Treadwell, R. (2021). Synthesis, Characterization, and Performance of Coated Copper Nanoparticles in High Humidity and H2S Environments [Conference Presenation]. https://doi.org/10.2172/1895017 Publication ID: 76483
  • Rimsza, J.M., Jones, R.E., Trageser, J., Hogancamp, J., Bachman, W.B., Mitts, C., Mitchell, C.A.M., Taha, M.R., Raby, P., Regueiro, R.A., Jadaan, D., & Jadaan, D. (2021). Integrated Multiphysics Modeling of Environmentally Assisted Brittle Fracture. https://doi.org/10.2172/1821258 Publication ID: 75778
  • Matteo, E.N., Conley, D., Verzi, S.J., Roberts, B.L., Doyle, C.L., Sobolik, S., Gilletly, S.D., Bauer, S.J., Pyrak-Nolte, L.J., Reda Taha, M.M., Stormont, J.C., Crandall, D., Moriarty, D., John, E.W.L., Wilson, J.E., Bettin, G., Hogancamp, J., Fernandez, S.G., Anwar, I., … Bland, J. (2021). Advanced Detection of Wellbore Failure for Safe and Secure Utilization of Subsurface Infrastructure. https://doi.org/10.2172/1820250 Publication ID: 75660
  • Ilgen, A.G., Choens, R.C., Knight, A.W., Harvey, J.A., Martinez, M., Yoon, H., Wilson, J.E., Mills, M.M., Wang, Q., Gruenwald, M., Newell, P., Schuler, L., and Davis, H.J., & and Davis, H.J. (2021). Isotopic fractionation as in-situ sensor of subsurface reactive flow and precursor for rock failure. https://doi.org/10.2172/1820526 Publication ID: 75701
  • Rimsza, J.M., Vogel, D.J., Christian, M., Nenoff, T.M., & Nenoff, T.M. (2021). Mechanisms of Competitive Adsorption and Reactivity of Acid Gases in RE-DOBDC MOFs [Conference Poster]. https://doi.org/10.2172/1889570 Publication ID: 75739
  • Henkelis, S., Vogel, D.J., Metz, P., Rademacher, D.X., Valdez, N.R., Rodriguez, M.A., Rimsza, J.M., Page, K., Nenoff, T.M., & Nenoff, T.M. (2021). Kinetically Controlled Linker Binding in RE-DOBDC MOFs, and its Predicted Effects on Acid Gas Adsorption [Conference Poster]. https://doi.org/10.2172/1888717 Publication ID: 75853
  • Rimsza, J.M., Grutzik, S.J., & Grutzik, S.J. (2021). Viscoelastic Relaxation in Silica via Reactive Molecular Dynamic Simulations [Conference Presenation]. https://doi.org/10.2172/1890846 Publication ID: 75993
  • Kuhlman, K.L., Mills, M.M., Jayne, R., Matteo, E.N., Herrick, C., Nemer, M., Xiong, Y., Choens, R.C., Paul, M.J., Stauffer, P., Boukhalfa, H., Guiltinan, E., Rahn, T., Weaver, D., Otto, S., Davis, J., Rutqvist, J., Wu, Y., Hu, M., Wang, J., & Wang, J. (2021). Brine Availability Test in Salt (BATS) FY21 Update. https://doi.org/10.2172/1821547 Publication ID: 75508
  • Knight, A.W., Harvey, J.A., Ilgen, A.G., & Ilgen, A.G. (2021). The Combined Effects of Mg2+ and Sr2+ on Calcite Crystallization, Growth, and Incorporation Behavior [Conference Presenation]. https://doi.org/10.2172/1883459 Publication ID: 75229
  • Ilgen, A.G., Choens, R.C., Wilson, J.E., & Wilson, J.E. (2021). Subcritical Fracturing of Calcite Single Crystals and Grain Packs [Conference Presenation]. https://doi.org/10.2172/1883052 Publication ID: 75292
  • Grutzik, S.J., Emery, J., Appelhans, L., Moore, C., Subia, S.R., & Subia, S.R. (2021). Multi-physics prediction of dielectric breakdown with a defect tolerant mindset [Presentation]. https://www.osti.gov/biblio/1888671 Publication ID: 75383
  • Kuhlman, K.L., Mills, M.M., Heath, J.E., Paul, M.J., Wilson, J.E., Bower, J.E., & Bower, J.E. (2021). Spontaneous Imbibition Tests and Parameter Estimation in Volcanic Tuff. https://doi.org/10.2172/1815348 Publication ID: 79751
  • Trageser, J., Rimsza, J.M., Jones, R.E., Hogancamp, J., & Hogancamp, J. (2021). A peridynamic model of degradation in concrete [Conference Presenation]. https://doi.org/10.2172/1883520 Publication ID: 79523
  • Warren, M., Kucala, A., Martinez, M., Bachman, W.B., Broome, S.T., Wilson, J.E., Yoon, H., & Yoon, H. (2021). Computational and Experimental Study of Permeability Changes under Confinement in Fractured Porous Media [Conference Presenation]. https://doi.org/10.2172/1884222 Publication ID: 79521
  • Ilgen, A.G., Choens, R.C., Wilson, J.E., & Wilson, J.E. (2021). Subcritical Fracturing of Calcite Single Crystals and Grain Packs [Conference Presenation]. https://doi.org/10.2172/1877509 Publication ID: 79101
  • Greathouse, J.A., Duncan, T.J., Ilgen, A.G., Harvey, J.A., Criscenti, L., Knight, A.W., & Knight, A.W. (2021). Effects of nanoconfinement and surface charge on iron adsorption on mesoporous silica. Environmental Science: Nano, 8(7), pp. 1992-2005. https://doi.org/10.1039/d1en00066g Publication ID: 78696
  • Jones, R.E., Rimsza, J.M., Trageser, J., Hogancamp, J., & Hogancamp, J. (2021). Simulation of hardened cement degradation and estimation of uncertainty in predicted failure times with peridynamics. Construction and Building Materials, 286. https://doi.org/10.1016/j.conbuildmat.2021.122927 Publication ID: 77906
  • Bauer, S.J., Choens, R.C., Kibikas, W., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2021). Characterization and borehole analysis of the Ghareb Formation for nuclear waste disposal in Israel [Conference Presenation]. https://doi.org/10.2172/1874554 Publication ID: 78933
  • Rimsza, J.M., Chapman, K., Nenoff, T.M., & Nenoff, T.M. (2021). Energetics and Structure of Ag-Water Clusters Formed in Mordenite [Conference Presenation]. https://doi.org/10.2172/1884179 Publication ID: 78798
  • Bachman, W.B., Rimsza, J.M., Jones, R.E., Trageser, J., & Trageser, J. (2021). Determination of Influential Parameters on Concrete Fracture using Peridynamics [Conference Presenation]. https://doi.org/10.2172/1873465 Publication ID: 78894
  • Vogel, D.J., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2021). Prediction of Reactive Nitrous Acid Formation in Rare-Earth MOFs via ab initio Molecular Dynamics. Angewandte Chemie – International Edition, 60(20), pp. 11514-11522. https://doi.org/10.1002/anie.202102956 Publication ID: 77886
  • Rimsza, J.M., Chackerian, S.C.B., Boyle, T., Hernandez-Sanchez, B.A., & Hernandez-Sanchez, B.A. (2021). Stability Evaluation of Candidate Precursors for Chemical Vapor Deposition of Hafnium Diboride (HfB2). ACS Omega, 6(17), pp. 11404-11410. https://doi.org/10.1021/acsomega.1c00391 Publication ID: 75440
  • Choens, R.C., Bauer, S.J., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2021). Modelling yield cap evolution in sandstone based on brittle creep experiments. International Journal of Rock Mechanics and Mining Sciences, 141. https://doi.org/10.1016/j.ijrmms.2021.104706 Publication ID: 77696
  • Bachman, W.B., Rimsza, J.M., Jones, R.E., Trageser, J., & Trageser, J. (2021). Relationships between concrete morphology and fracture behavior [Presentation]. https://www.osti.gov/biblio/1870094 Publication ID: 78584
  • Bauer, S.J., Choens, R.C., Kibikas, W., E Shale, V., & E Shale, V. (2021). Characterization and borehole analysis of the Ghareb Formation for nuclear waste disposal [Conference Presenation]. https://doi.org/10.2172/1870575 Publication ID: 78636
  • Heath, J.E., Kuhlman, K.L., Broome, S.T., Wilson, J.E., Malama, B., & Malama, B. (2021). Heterogeneous multiphase flow properties of volcanic rocks and implications for noble gas transport from underground nuclear explosions. Vadose Zone Journal, 20(3). https://doi.org/10.1002/vzj2.20123 Publication ID: 77813
  • Ilgen, A.G., Leung, K., Kabengi, N., & Kabengi, N. (2021). Adsorption of lanthanides at nanoconfined silica- and alumina-water interfaces [Conference Presenation]. https://doi.org/10.2172/1863188 Publication ID: 78021
  • Senanayake, H.S., Greathouse, J.A., Ilgen, A.G., Thompson, W.H., & Thompson, W.H. (2021). Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores [Conference Presenation]. https://doi.org/10.2172/1877812 Publication ID: 78043
  • Trageser, J., Jones, R.E., Rimsza, J.M., Hogancamp, J., & Hogancamp, J. (2021). Modeling of concrete degradation with peridynamics [Conference Presenation]. https://doi.org/10.2172/1863520 Publication ID: 78086
  • Ilgen, A.G. (2021). Environmental Interfaces [Presentation]. https://www.osti.gov/biblio/1866325 Publication ID: 78300
  • Grutzik, S.J., Diebold, T.W., Strong, K.T., & Strong, K.T. (2021). Statistical Prediction of Static Fatigue Lifetime in Ceramic and Glass [Conference Presenation]. https://doi.org/10.2172/1866549 Publication ID: 78322
  • Senanayake, H.S., Greathouse, J.A., Ilgen, A.G., Thompson, W.H., & Thompson, W.H. (2021). Simulations of the IR and Raman spectra of water confined in amorphous silica slit pores. Journal of Chemical Physics, 154(10). https://doi.org/10.1063/5.0040739 Publication ID: 77445
  • Leung, K., Ilgen, A.G., & Ilgen, A.G. (2021). Interplay of physically different properties leading to challenges in separating lanthanide cations – anab initiomolecular dynamics and experimental study. Physical Chemistry Chemical Physics, 23(10), pp. 5750-5759. https://doi.org/10.1039/d1cp00031d Publication ID: 77422
  • Bauer, S.J., Choens, R.C., Kibikas, W., Shalev, E., Lyakhosky, V., & Lyakhosky, V. (2021). Characterization and borehole analysis of the Ghareb Formation for nuclear waste disposal [Conference Paper]. https://www.osti.gov/biblio/1855708 Publication ID: 77594
  • Bauer, S.J., Choens, R.C., Kibikas, W., Shalev, E., Lyakhosky, V., & Lyakhosky, V. (2021). Characterization and borehole analysis of the Ghareb Formation for nuclear waste disposal [Conference Paper]. https://www.osti.gov/biblio/1854318 Publication ID: 77459
  • Alam, T.M., Rimsza, J.M., Walder, B.J., & Walder, B.J. (2021). Influence of Polymorphs and Local Defect Structures on NMR Parameters of Graphite Fluorides. Journal of Physical Chemistry C, 125(4), pp. 2699-2712. https://doi.org/10.1021/acs.jpcc.0c09957 Publication ID: 75104
  • Grutzik, S.J., Aduloju, S., Truster, T., Bachman, W.B., & Bachman, W.B. (2021). Residually Stressed Bimaterial Beam Specimen for Measuring Environmentally Assisted Crack Growth. Experimental Mechanics, 61(2), pp. 411-418. https://doi.org/10.1007/s11340-020-00659-5 Publication ID: 74953
  • Ilgen, A.G. (2021). Chemical controls on the propagation and healing of subcritical fractures [Presentation]. https://www.osti.gov/biblio/1854677 Publication ID: 75063
  • Rimsza, J.M., Sorte, E., Alam, T.M., & Alam, T.M. (2020). Computational and Experimental Characterization of Intermediate Amorphous Phases in Geological Materials. https://doi.org/10.2172/1734484 Publication ID: 59045
  • Heath, J.E., Bower, J.E., Wilson, J.E., Kuhlman, K.L., Broome, S.T., & Broome, S.T. (2020). X-ray Computed Tomography on UNESE Core: FY2020 Data Report to Support Fracture and Multiphase Fluid Flow Studies. https://doi.org/10.2172/1763567 Publication ID: 103064
  • Rimsza, J.M., Trageser, J., Jones, R.E., Mitchell, C.A.M., Pyrak-Nolte, L., & Pyrak-Nolte, L. (2020). Modeling Drying of Cement-Clay Composites with Non-Local Peridynamics [Conference Presenation]. https://doi.org/10.2172/1834681 Publication ID: 72059
  • Kuhlman, K.L., Mills, M.M., Jayne, R., Herrick, C., Choens, R.C., Nemer, M., Heath, J.E., Matteo, E.N., Xiong, Y., Otto, S., Dozier, B., Weaver, D., Stauffer, P., Guiltinan, E., Boukhalfa, H., Rahn, T., Wu, Y., Rutqvist, J., Hu, M., Crandall, D., & Crandall, D. (2020). First-Round Testing of the Brine Availability Test in Salt (BATS) at the Waste Isolation Pilot Plant (WIPP) [Conference Poster]. https://doi.org/10.2172/1832669 Publication ID: 71838
  • Trageser, J., Rimsza, J.M., Jones, R.E., Pyrak-Nolte, L., Mitchell, C.A.M., & Mitchell, C.A.M. (2020). Evaluation of Fracture in Cement-Clay Systems trhough Application of Non-Local Peridynamics [Conference Presenation]. https://doi.org/10.2172/1882332 Publication ID: 71807
  • Bauer, S.J., Choens, R.C., Homel, M.A., Antoun, T., Shalev, E., Lyakhovsky, V., & Lyakhovsky, V. (2020). WM1: Borehole Mechanical Stability [Presentation]. https://www.osti.gov/biblio/1830095 Publication ID: 71653
  • Nenoff, T.M., Rimsza, J.M., Chapman, K., & Chapman, K. (2020). IN-SITU PDF/DRIFTS STUDY OF THE ROLE OF WATER IN AG PARTICLE FORMATION IN ZEOLITES [Conference Presenation]. https://doi.org/10.2172/1830076 Publication ID: 71645
  • Choens, R.C., Kuhlman, K.L., Herrick, C., Otto, S., Dozier, B., & Dozier, B. (2020). Thermally induced acoustic emissions in salt at the Waste Isolation Pilot Plant [Conference Poster]. https://doi.org/10.2172/1832671 Publication ID: 71859
  • Bull, D.L., Frederick, J.M., Mota, A., Jones, B., Tezaur, I.K., Flanary, C., Choens, R.C., Ward Jones, M., Eymold, W., Jones, C., Kasper, J., Bristol, E., McClelland, J., Brown, E., & Brown, E. (2020). Initial Validation Results for the Arctic Coastal Erosion (ACE) Model [Conference Presenation]. https://doi.org/10.2172/1832733 Publication ID: 71913
  • Warren, M., Bachman, W.B., Martinez, M., Kucala, A., Broome, S.T., Wilson, J.E., Yoon, H., & Yoon, H. (2020). Computational simulation of coupled poromechanical processes in deformable fractured and porous media [Conference Poster]. https://doi.org/10.2172/1833170 Publication ID: 71950
  • Ilgen, A.G., Kabengi, N., Leung, K., & Leung, K. (2020). Interfacial chemistry in geologic nanopores [Conference Presenation]. https://doi.org/10.2172/1833506 Publication ID: 71977
  • Ilgen, A.G., Kabengi, N., Leung, K., & Leung, K. (2020). Interfacial chemistry in geologic nanopores (condensed version) [Conference Presenation]. https://doi.org/10.2172/1833507 Publication ID: 71978
  • Bauer, S.J., Choens, R.C., & Choens, R.C. (2020). Preliminary Reporting of Thermophysical Property Measurements for the Ghareb Formation. https://doi.org/10.2172/1669736 Publication ID: 99956
  • Newell, P., Schuler, L., Ilgen, A.G., & Ilgen, A.G. (2020). Understanding Chemically-Assisted Fracture in Porous Media Using Phase-Filed Fracture Technique [Conference Proceeding]. https://www.osti.gov/biblio/1826984 Publication ID: 71327
  • Walder, B.J., Alam, T.M., Rimsza, J.M., & Rimsza, J.M. (2020). Penetrating the layers: (CF)n and lithium electrochemistry [Conference Presenation]. https://doi.org/10.2172/1829236 Publication ID: 71502
  • Bull, D.L., Bristol, E.M., Brown, E., Choens, R.C., Connolly, C.T., Flanary, C., Frederick, J.M., Jones, B.M., Jones, C.A., Ward Jones, M., McClelland, J.W., Mota, A., Tezaur, I.K., & Tezaur, I.K. (2020). Arctic Coastal Erosion: Modeling and Experimentation. https://doi.org/10.2172/1670531 Publication ID: 100068
  • Trageser, J., Jones, R.E., Rimsza, J.M., Hogancamp, J., & Hogancamp, J. (2020). Modeling Degradation in Concrete via Peridynamics [Conference Poster]. https://www.osti.gov/biblio/1823238 Publication ID: 71032
  • Feldman, J., Paul, M.J., Xu, G., Rademacher, D.X., Wilson, J.E., Nenoff, T.M., & Nenoff, T.M. (2020). Effects of natural zeolites on field-scale geologic noble gas transport. Journal of Environmental Radioactivity, 220-221. https://doi.org/10.1016/j.jenvrad.2020.106279 Publication ID: 73408
  • Rimsza, J.M. (2020). Resiliency of Degraded Built Infrastructure. https://doi.org/10.2172/1661753 Publication ID: 99640
  • Rimsza, J.M., Mahadevan, T., Deng, L., du, J., & du, J. (2020). Atomistic Computer Simulations of Glass-Water Interactions. https://www.osti.gov/biblio/1737522 Publication ID: 74881
  • Kuhlman, K.L., Mills, M.M., Jayne, R., Matteo, E.N., Herrick, C., Nemer, M., Heath, J.E., Xiong, Y., Choens, R.C., Stauffer, P., Boukhalfa, H., Guiltinan, E., Rahn, T., Weaver, D., Dozier, B., Otto, S., Rutqvist, J., Wu, Y., Hu, M., … Wang, J. (2020). FY20 Update on Brine Availability Test in Salt. Revision 4. https://doi.org/10.2172/1657890 Publication ID: 99516
  • Grutzik, S.J., Strong, K.T., Diebold, T.W., Carmichael, J., Diantonio, C., Chavez, T.P., & Chavez, T.P. (2020). R-Curve Measurements of silicon nitride glass ceramic and PZT [Conference Poster]. https://www.osti.gov/biblio/1814111 Publication ID: 74555
  • Nenoff, T.M., Rimsza, J.M., Chapman, K., Chen, Z., & Chen, Z. (2020). In-situ PDF/DRIFTS Study of Nanoparticle Formation in Zeolites [Conference Poster]. https://www.osti.gov/biblio/1813914 Publication ID: 74532
  • Ilgen, A.G., Harvey, J.A., Knight, A.W., Yoon, H., Martinez, M., & Martinez, M. (2020). Fractionation of stable strontium isotopes 86Sr/87Sr/88Sr during adsorption on aluminum and iron oxides and clay minerals [Conference Poster]. https://www.osti.gov/biblio/1812587 Publication ID: 74414
  • Bull, D.L., Frederick, J.M., Mota, A., Jones, B., Tezaur, I.K., Flanary, C., Choens, R.C., Jones, M.W., Eymold, W., Jones, C., Kasper, J., Bristol, E., McClelland, J., Brown, E., & Brown, E. (2020). Initial Validation Results for the Arctic Coastal Erosion (ACE) Model [Conference Poster]. https://www.osti.gov/biblio/1811816 Publication ID: 74293
  • Rimsza, J.M., du, J., & du, J. (2020). Atomistic computer simulations of dissolution of inorganic glasses [Conference Poster]. https://www.osti.gov/biblio/1811430 Publication ID: 74235
  • Song, B., Sanborn, B., Susan, D.F., Johnson, K.L., Dabling, J., Carroll, J.D., Brink, A.R., Grutzik, S.J., Kustas, A.B., & Kustas, A.B. (2020). Dynamic Tensile Response of a Fe–49Co–2V Alloy at Various Strain Rates and Temperatures. Journal of Dynamic Behavior of Materials, 6(2), pp. 224-235. https://doi.org/10.1007/s40870-020-00240-0 Publication ID: 69594
  • Leung, K., Ilgen, A.G., & Ilgen, A.G. (2020). Ab initio Molecular Dynamics Simulations of Rare Earth (III) Ions Desorption from Silica Surfaces [Conference Poster]. https://www.osti.gov/biblio/1807333 Publication ID: 73678
  • Thomas, M.A., Mota, A., Jones, B.M., Choens, R.C., Frederick, J.M., Bull, D.L., & Bull, D.L. (2020). Geometric and Material Variability Influences Stress States Relevant to Coastal Permafrost Bluff Failure. Frontiers in Earth Science, 8. https://doi.org/10.3389/feart.2020.00143 Publication ID: 103284
  • Boyle, T., Rimsza, J.M., Farrell, J., Robinson, X.J., Guerrero, F., Cramer, R., Perales, D., Renehan, P., & Renehan, P. (2020). Synthesis, characterization, and computational modeling of 6,6′-(((2-hydroxyethyl)azanediyl)bis(methylene))bis(2,4-di-tert-butylphenol) modified group 4 metal alkoxides. Journal of Coordination Chemistry, 73(9), pp. 1389-1406. https://doi.org/10.1080/00958972.2020.1786074 Publication ID: 103584
  • Rimsza, J.M., Jones, R.E., Trageser, J., Hogancamp, J., & Hogancamp, J. (2020). Peridynamics Modeling of Cement Fracture During Degradation [Presentation]. https://www.osti.gov/biblio/1783735 Publication ID: 73500
  • Mota, A., Frederick, J.M., Choens, R.C., Bull, D.L., Tezaur, I.K., & Tezaur, I.K. (2020). Development of a strongly-coupled thermo-mechanical model of permafrost for the simulation of Arctic coastal erosion [Conference Poster]. https://www.osti.gov/biblio/1783653 Publication ID: 73533
  • Rimsza, J.M., Kuhlman, K.L., & Kuhlman, K.L. (2020). Surface Energies and Structure of Salt-Brine Interfaces. Langmuir, 36(9), pp. 2482-2491. https://doi.org/10.1021/acs.langmuir.9b03172 Publication ID: 73326
  • Walder, B.J., Rimsza, J.M., Alam, T.M., & Alam, T.M. (2020). Characterization of structural heterogeneity in carbon fluorides [Conference Poster]. https://www.osti.gov/biblio/1769553 Publication ID: 72912
  • Henkelis, S., Vogel, D.J., Huber, D.L., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2020). Unique Optical and Electronic Effects of RE-DOBDC MOFs with Acid Gas Adsorption [Presentation]. https://www.osti.gov/biblio/1770831 Publication ID: 73021
  • Henkelis, S., Vogel, D.J., Rimsza, J.M., Huber, D.L., Nenoff, T.M., & Nenoff, T.M. (2020). Selectivity and Stability of RE-DOBDC MOFs and their use in the Optical and Magnetic Detection of Acid Gases [Conference Poster]. https://doi.org/10.1021/scimeetings.0c01580 Publication ID: 73022
  • Rimsza, J.M., Vogel, D.J., Henkelis, S., Nenoff, T.M., & Nenoff, T.M. (2020). DFT and AIMD Simulation of Rare Earth (RE) – DOBDC MOFs [Presentation]. https://www.osti.gov/biblio/1770847 Publication ID: 73035
  • Nenoff, T.M., Rimsza, J.M., Heneklis, S., & Heneklis, S. (2020). Rare Earth (RE) – DOBDC MOFs [Presentation]. https://www.osti.gov/biblio/1772209 Publication ID: 73093
  • Nenoff, T.M., Henkelis, S., Vogel, D.J., Rimsza, J.M., Page, K., Lively, R., & Lively, R. (2020). Mixed Caustic Acid Gas Stability and Selectivity in Rare Earth DOBDC MOFs [Conference Poster]. https://www.osti.gov/biblio/1772210 Publication ID: 73094
  • Nenoff, T.M., Rimsza, J.M., Chapman, K., & Chapman, K. (2020). IN-SITU STUDY OF NANOPARTICLE FORMATION IN ZEOLITES [Conference Poster]. https://www.osti.gov/biblio/1772211 Publication ID: 73095
  • Sorte, E., Rimsza, J.M., Alam, T.M., & Alam, T.M. (2020). Computational and experimental 1H-NMR study of hydrated Mg-based minerals. Molecules, 25(4). https://doi.org/10.3390/molecules25040933 Publication ID: 72664
  • Rimsza, J.M., Chapman, K.W., Nenoff, T.M., & Nenoff, T.M. (2020). Energetics and Structure of Ag–Water Clusters Formed in Mordenite. Journal of Physical Chemistry. C, 124(8), pp. 4517-4524. https://doi.org/10.1021/acs.jpcc.9b08983 Publication ID: 73325
  • Choens, R.C., Ilgen, A.G., Espinoza, N., Aman, M., Wilson, J.E., Dewers, T., & Dewers, T. (2020). Impacts on mechanical strength of chemical reactions induced by hydrous supercritical CO2 in Boise Sandstone. International Journal of Greenhouse Gas Control, 95(C). https://doi.org/10.1016/j.ijggc.2020.102982 Publication ID: 72622
  • Rimsza, J.M., Vogel, D.J., Henkelis, S., Sava Gallis, D.F., Nenoff, T.M., & Nenoff, T.M. (2020). Control of Optical Response of Rare Earth Metal Organic Frameworks [Presentation]. https://www.osti.gov/biblio/1807191 Publication ID: 72894
  • Vogel, D.J., Henkelis, S., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2020). Atomistic Characterization and Design of Rare Earth Metal-Organic Frameworks for Acid-Gas Separation [Conference Poster]. https://www.osti.gov/biblio/1764781 Publication ID: 72424
  • Vogel, D.J., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2020). Tuned Hydrogen Bonding in Rare-Earth Metal-Organic Frameworks for Design of Optical and Electronic Properties: An Exemplar Study of Y-2,5-Dihydroxyterephthalic Acid. ACS Applied Materials and Interfaces, 12(4), pp. 4531-4539. https://doi.org/10.1021/acsami.9b20513 Publication ID: 72425
  • Henkelis, S., Vogel, D.J., Huber, D.L., Rimsza, J.M., Nenoff, T.M., & Nenoff, T.M. (2020). Unique Optical and Electronic Effects of RE-DOBDC MOFs with Acid Gas Adsorption [Conference Poster]. https://www.osti.gov/biblio/1763270 Publication ID: 70879
  • Vogel, D.J., Henkelis, S., Nenoff, T.M., Rimsza, J.M., & Rimsza, J.M. (2020). Structural and Optical Response of Complex Mixed Gas Dynamics in Rare Earth Metal-Organic Frameworks [Conference Poster]. https://doi.org/10.1021/scimeetings.0c05236 Publication ID: 70881
  • Nenoff, T.M., Henkelis, S., Vogel, D.J., Rimsza, J.M., Small, L.J., Lively, R., Page, K., & Page, K. (2020). Acid Gas Stability Selectivity and Sensing with Rare Earth DOBDC MOFs [Conference Poster]. https://www.osti.gov/biblio/1762561 Publication ID: 70798
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June 8, 2023