Recent Publications

Below you find recent publications that our center has generated.

  1. Transient Covalency in Molten Uranium(III) Chloride, Dmitry S. Maltsev, Darren M. Driscoll, Yuanpeng Zhang, Joerg C. Neuefeind, Benjamin Reinhart, Can Agca, Debmalya Ray, Phillip Halstenberg, Mina Aziziha, Juliano Schorne-Pinto, Theodore M. Besmann, Vyacheslav S. Bryantsev*, Sheng Dai, Santanu Roy*, and Alexander S. Ivanov, for submission to J. American Chem. Soc.
  2. Thermodynamic modeling of CsF with LiF-NaF-KF for molten fluoride-fueled reactors, Clara M. Dixon, Juliano Schorne-Pinto, Mina Aziziha, Jacob A. Yingling,Ronald E. Booth, Theodore M. Besmann, Journal of Molecular Liquids, 406 (2024) 125056, https://doi.org/10.1016/j.molliq.2024.125056
  3. Thermophysical Properties for 2LiF-BeF2 (FLiBe) with Uncertainty Quantification, Juliano Schorne-Pinto, Anthony Birri, Theodore M. Besmann, J. Chem Ref. Data. https://papers.ssrn.com/sol3/papers.cfm?abstract_id=4767341
  4. Effect of XC functionals and dispersion corrections on the DFT-computed structural and vibrational properties of SrCl2–NaCl and ZrF4–LiF, Amir M. Mofrad, Matthew S. Christian, Juliano Schorne-Pinto, Jorge P. S. Palma, Theodore M. Besmann, J. Raman Spectrosc. 2024;1–14. https://doi.org/10.1002/jrs.6670
  5. Thermal Property Modeling and Assessment of the Physical Properties of FLiNaK, Schorne-Pinto, Juliano; Aziziha, Mina; Tisdale, Hunter; Mofrad, Amir; Birri, Anthony; Christian, Matthew; Ard, Johnathan ; Booth, Ronald; Yingling, Jacob; Palma, Jorge; Dixon, Clara; zur Loye, Hans-Conrad; Besmann, Theodore, ACS Applied Energy Materials, 2024, 7, 9, 4016–4029, https://pubs.acs.org/doi/10.1021/acsaem.4c00321?ref=PDF
  6. A‑site occupancy effects on structure, ionic conductivity, and thermodynamic stability of KxMgx/2Ti8−x/2O16, Nakeshma S. Cassell, Nancy Birkner, A. K. Mishra, Shraddha Jadhav, Amir M. Mofrad, Theodore M. Bessmann, Jake W. Amoroso, Yuhan Li, Lumin Wang, Kyle S. Brinkman, MRS Advances https://doi.org/10.1557/s43580-024-00790-8
  7. Phase equilibria of advanced technology uranium silicide-based nuclear fuel, Tashiema L. Ulrich and Theodore M. Besmann, Front. Nucl. Eng., 2:1340426 (2023) https://doi.org/10.3389/fnuen.2023.1340426
  8. Applications of Thermochemical Modeling in Molten Salt Reactors, Theodore M. Besmann, Juliano Schorne-Pinto, Mina Aziziha, Amir M. Mofrad, Ronald E. Booth, Jacob A. Yingling, Jorge Paz Soldan Palma, Clara M. Dixon, Jack A. Wilson, Donny Hartanto, Materials 17(2) (2024) 495; https://doi.org/10.3390/ma17020495
  9. Rb2Ln[Si2O6]F (Ln = Y, Eu–Lu): Flux Synthesis, Structure Determination, and DFT-Calculated Formation Enthalpies of a Series of Mixed-Anion Rare Earth Cyclosilicates, Tisdale, Hunter; Mofrad, Amir; Morrison, Gregory; Besmann, Theodore; zur Loye, Hans-Conrad, Inorganic Chemistry, Inorg. Chem., 62(45) (2023) 18440–18448; https://doi.org/10.1021/acs.inorgchem.3c02530
  10. Identification and Decomposition of Uranium Oxychloride Phases in Oxygen-Exposed UCl3 Salt Compositions, Benjamin W. Tuffy, Nancy R. Birkner, Juliano Schorne-Pinto, Ryan C. Davis, Amir M. Mofrad, Clara M. Dixon, Mina Aziziha, Matthew S. Christian, Timothy J. Lynch, Maxwell T. Bartlett, Theodore M. Besmann, Kyle S. Brinkman, and Wilson K. S. Chiu, J. Phys. Chem. B, 127(27) (2023) 6091–6101.
  11. Purification of Uranium Tetrafluoride Using Ammonium Bifluoride, Kyle R. Foste, Juliano Schorne-Pinto, Mina Aziziha, Hunter B. Tisdale,Bernie W. N. Fitzpatrick, Hans-Conrad zur Loye, Markus H. A. Piro and Theodore M. Besmann (submitted to J. Fluorine Chemistry)
  12. DFT-guided flux synthesis of a family of layered titanates crystallizing in the lepidocrocite structure type, Mohammad Usman, Matthew Christian, Mark D. Smith, Theodore Besmann, Hans-Conrad zur Loye, Solid State Sciences 139 (2023) 107161. https://doi.org/10.1016/j.solidstatesciences.2023.107161
  13. Developing Waste Forms for Transuranic Elements: Quaternary Neptunium Fluorides of the Type NaxMNp6F30 (M = Ti, V, Cr, Mn, Fe, Co, Ni, Al, Ga) Travis K. Deason, Gregory Morrison, Amir Mofrad, Hunter B. Tisdale, Jake Amoroso, David DiPrete, Gary Was, Kai Sun, Theodore M. Besmann, and Hans-Conrad zur Loye, J. Am. Chem. Soc.  https://doi.org/10.1021/jacs.2c10669
  14. Thermodynamic Assessment of CrCl2 with NaCl–KCl–MgCl2–UCl3–UCl4 for Molten Chloride Reactor Corrosion Modeling, Jacob A. Yingling, Mina Aziziha, Juliano Schorne-Pinto, Jorge Paz Soldan Palma, Johnathan C. Ard, Ronald E. Booth, Clara M. Dixon, and Theodore M. Besmann, ACS Appl. Energy Mater. 2023, 6, 5868−5882 https://doi.org/10.1021/acsaem.3c00306
  15. Thermodynamic Measurements and Assessments for the LiCl-NaCl-KCl-UCl3 systems, J.A. Yingling, J. Schorne-Pinto, M. Aziziha, J.C. Ard, A.M. Mofrad, M.S. Christian, C.M. Dixon, T.M. Besmann, J. Chem. Thermo., 179 (2023) 106974 https://doi.org/10.1016/j.jct.2022.106974
  16. Effect of Charge and Anisotropic Diffusivity on Ion Exchange Kinetics in Nuclear Waste Form Materials, Yulan Li, Shenyang Hu, Robert Montgomery, Agnes Grandjean, Theodore Besmann, Hans-Conrad zur Loye, J. Nucl. Matls., 2022, 154077 https://doi.org/10.1016/j.jnucmat.2022.154077
  17. Flux crystal growth of rubidium–iron silicates and germanates and their ion-exchange using alkali nitrate salts, Mohammad Usman, Matthew S. Christian, Gregory Morrisona, Mark D. Smith, Weiguo Zhang, Theodore M. Besmann, P. Shiv Halasyamanic, Hans-Conrad zur Loye, Solid State Sciences 132 106995 https://doi.org/10.1016/j.solidstatesciences.2022.106995
  18. Thermodynamic Assessments or Reassessments of 30 Pseudo-Binary and -Ternary Salt Systems, Johnathan C. Ard, Juliano Schorne-Pinto, Mina Aziziha, Jacob A. Yingling, Kaitlin E. Johnson, Clara M. Dixon, Theodore M. Besmann, J. Chem. Thermodynamics 177 (2023) 106931  https://doi.org/10.1016/j.jct.2022.106931
  19. Development and Application of a Thermochemical Database (MSTDB-TC) for Modeling Corrosion In Molten Salt Reactors, Theodore M. Besmann, Jacob A. Yingling, Johnathan C. Ard, Matthew S. Christian, Amir M. Mofrad, Juliano Schorne-Pinto, Mahmoud A. A. Aslani, Proceedings of the 20th International Environmental Degradation of Materials in Nuclear Power Systems, paper ED2021-17137, Association for Materials Protection and Performance, July 18–21, 2022, Snowmass Village, Colorado, USA.
  20. Thermodynamic Assessment of Lithium Halide Reciprocal Salt Systems for Energy Applications, Mina Aziziha, Juliano Schorne-Pinto, Jacob A. Yingling, Clara M. Dixon, Johnathan C. Ard, Mahmoud A. A. Aslani, Amir M. Mofrad, and Theodore M. Besmann, J. Mol. Liq., 364 (2022) 119973. https://doi.org/10.1016/j.molliq.2022.119973
  21. Modeling Metallic Halide Local Structures in Salt Melts Using a Genetic Algorithm, Matthew Christian, Timothy Lynch, Juliano Schorne-Pinto, Amir Mofrad, Nancy Birkner, Kyle Brinkman, Wilson Chiu, Theodore Besmann, J. Phys. Chem. C, 126 22, (2022) 9239-9247. DOI: 10.1021/acs.jpcc.2c00747
  22. Development of the Molten Salt Thermal Properties Database − Thermochemical (MSTDB−TC), example applications, and LiCl−RbCl and UF3−UF4 system assessments Johnathon C. Ard, Jacob A. Yingling, Kaitlin E. Johnson, Juliano Schorne-Pinto, Mina Aziziha, Clara M. Dixon, Matthew S. Christian, Jacob W. McMurray, Theodore M. Besmann, J. Nucl. Matls. 563 (2022) 153631. https://doi.org/10.1016/j.jnucmat.2022.153631
  23. Investigation of Rare Earth Containing Double Phosphates of the Type A3Ln(PO4)2 (Ln = Y, La, Pr, Nd, Sm-Lu) as Potential Nuclear Waste Forms Hunter Tisdale, Matthew Christian, Gregory Morrison, Theodore Besmann, Kai Sun, Gary Was, Hans-Conrad zur Loye, Chemistry of Materials, accepted.
  24. Durable Cr-substituted (Ba,Cs)1.33(Cr,Ti)8O16 hollandite waste forms with high Cs loading Mingyang Zhao, Nancy Birkner, Joseph Schaeperkoetter, Robert J. Koch, Patrick Russell, Scott T. Misture, Theodore Besmann, Jake Amoroso, Kyle S. Brinkman, J Am Ceram Soc. 2022;1–13. https://doi.org/10.1111/jace.18419