Advertisement

Computational and Experimental Studies on Novel Materials for Fission Gas Capture

  • Shenli Zhang
  • Haoyan Sha
  • Erick Yu
  • Maria Perez Page
  • Ricardo Castro
  • Pieter Stroeve
  • Joseph Tringe
  • Roland FallerEmail author
Conference paper
Part of the The Minerals, Metals & Materials Series book series (MMMS)

Abstract

Materials in nuclear power system can suffer from thermal/hydrothermal, radiation and chemical degradation due to the high-temperature, high-pressure operation condition along with the presence of water steam and radiation. One particular topic we are addressing is understanding and optimizing materials for fission gas capture. Computational modeling is an efficient tool to investigate materials behaviour in such extreme environment. Westudied a number of materials. One of these is mesoporous silica. We used a combination of Molecular Dynamics (MD) simulation and Monte Carlo (MC) simulation which were validated by detailed experiments. MD simulations reveal the porous structure transformation under high-temperature treatment up to 2885 K, suggesting the pore closure process is kinetically dependent. Based on this mechanism, we predict with the presence of water, the pore closure activation energy will be decreased due to the high reactivity between water and Si-O bond, and the materials become more susceptible to high temperature. A fundamental improvement of the material hydrothermal stability thus lies in bond strengthening. MC simulations then were used to study the the adsorption and selectivity for thermally treated MCM-41, for a variety o f gases in a large pressure range. Relative to pristine MCM-41, we observe that high temperature treated MCM 41 with its surface roughness and decreasing pore size amplifies the selectivity of gases. In particular, we find that adsorption of strongly interacting molecules can be enhanced in the low-pressure region while adsorption of weakly interacting molecules is inhibited. We have also investigated alumina as an example of a ceramic material that can be directly incorporated into the nuclear fuel itself. Unlike uranium oxide fuel, certain phases of alumina have appreciable capacity for gas absorption. The limited diffusion distance of helium and other fission product gases in the fuel may be addressed by coating micron-sized fuel particles with alumina, prior to sintering, using a unique atomic layer deposition process suitable for particles. We have investigated the feasibility of this approach using a combination of helium-focused experiments on fuel surrogate particles, together with analytical calculations of gas production rates and diffusion distances in uranium oxide. Additional studies of nanotubes of carbon and boronitride elucidated fundamental mechanisms of the influence of curvature on gas adsorption.

Keywords

Molecular simulation Noble gases Adsorption 

Notes

Acknowledgements

This research was partially supported by the U.S. Department of Energy, Office of Nuclear Energy, Nuclear Energy University Program under Grant No. DE–NE0000704. Parts of this work were performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

References

  1. 1.
    H. Stehle, Performance of oxide nuclear fuel in water-cooled power reactors. J. Nucl. Mater. 153, 3–15 (1988)CrossRefGoogle Scholar
  2. 2.
    R.E. Stoller, The influence of helium on microstructural evolution: implications for dt fusion reactors. J. Nucl. Mater. 174(2), 289–310 (1990)CrossRefGoogle Scholar
  3. 3.
    C. Walker, W. Goll, T. Matsumura, Further observations on OCOM MOX fuel: microstructure in the vicinity of the pellet rim and fuel-cladding interaction. J. Nucl. Mater. 245(23), 169–178 (1997)CrossRefGoogle Scholar
  4. 4.
    I. Zacharie, S. Lansiart, P. Combette, M. Trotabas, M. Coster, M. Groos, Microstructural analysis and modelling of intergranular swelling of an irradiated UO2 fuel treated at high temperature. J. Nucl. Mater. 255(23), 92–104 (1998)CrossRefGoogle Scholar
  5. 5.
    I. Zacharie, S. Lansiart, P. Combette, M. Trotabas, M. Coster, M. Groos, Thermal treatment of uranium oxide irradiated in pressurized water reactor: swelling and release of fission gases. J. Nucl. Mater. 255(23), 85–91 (1998)CrossRefGoogle Scholar
  6. 6.
    H. Sha, R. Faller, Molecular simulation of adsorption and separation of pure noble gases and noble gas mixtures on single wall carbon nanotubes. Comput. Mater. Sci. 114, 160–166 (2016)CrossRefGoogle Scholar
  7. 7.
    M.P. Allen, D.J. Tildesley, Computer Simulation of Liquids (Oxford University Press, Oxford, UK, 1989)Google Scholar
  8. 8.
    D. Frenkel, B. Smit, Understanding Molecular Simulation: From Algorithms to Applications (Academic Press, San Diego, CA, 2001)Google Scholar
  9. 9.
    J. Jiang, S.I. Sandler, Nitrogen adsorption on carbon nanotube bundles: role of the external surface. Phys. Rev. B 68(24), 245412 (2003)Google Scholar
  10. 10.
    A. Thess, R. Lee, P. Nikolaev, H. Dai, P. Petit, J. Robert, C. Xu, Y.H. Lee, S.G. Kim, A.G. Rinzler, D.T. Colbert, G.E. Scuseria, D. Tomanek, J.E. Fischer, R.E. Smalley, Crystalline ropes of metallic carbon nanotubes. Science 273(5274), 483–487 (1996)CrossRefGoogle Scholar
  11. 11.
    C. Journet, W.K. Maser, P. Bernier, A. Loiseau, M.L. de la Chapelle, S. Lefrant, P. Deniard, R. Lee, J.E. Fischer, Large-scale production of single-walled carbon nanotubes by the electric-arc technique. Nature 388(6644), 756–758 (1997)CrossRefGoogle Scholar
  12. 12.
    G. Stan, M.J. Bojan, S. Curtarolo, S.M. Gatica, M.W. Cole, Uptake of gases in bundles of carbon nanotubes. Phys Rev B 62(3), 2173–2180 (2000)CrossRefGoogle Scholar
  13. 13.
    M.D. Zeidler, R.O. Watts, I.J. McGee, Liquid State Chemical Physics (Wiley, New York, 1976)Google Scholar
  14. 14.
    M.G. Martin, MCCCS Towhee: a tool for monte carlo molecular simulation. Mol. Simul. 39(14–15), 1212–1222 (2013)CrossRefGoogle Scholar
  15. 15.
    B. Widom, Some topics in the theory of fluids. J. Chem. Phys. 39(11), 2808–2812 (1963)CrossRefGoogle Scholar
  16. 16.
    H. Sha, R. Faller, A quantum chemistry study of curvature effects on boron nitride nanotubes/nanosheets for gas adsorption. Phys. Chem. Chem. Phys. 18, 19944–19949 (2016)CrossRefGoogle Scholar
  17. 17.
    C.Y. Chen, H.X. Li, M.E. Davis, Studies on mesoporous materials: I. Synthesis and characterization of MCM-41. Microporous Mater. 2(1), 17–26 (1993)CrossRefGoogle Scholar
  18. 18.
    L.Y. Chen, S. Jaenicke, G.K. Chuah, Thermal and hydrothermal stability of framework-substituted MCM-41 mesoporous materials. Microporous Mater. 12(4–6), 323–330 (1997)CrossRefGoogle Scholar
  19. 19.
    J.T. Tompkins, R. Mokaya, Steam stable mesoporous silica MCM-41 stabilized by trace amounts of Al. ACS Appl. Mater. Interfaces 6(3), 1902–1908 (2014)CrossRefGoogle Scholar
  20. 20.
    S. Plimpton, Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117(1), 1–19 (1995)CrossRefGoogle Scholar
  21. 21.
    S. Zhang, M. Perez-Page, K. Guan, E. Yu, J. Tringe, R.H.R. Castro, R. Faller, P. Stroeve, Response to extreme temperatures of mesoporous silica MCM-41: porous structure transformation simulation and modification of gas adsorption properties. Langmuir 32(44), 11422–11431 (2016)CrossRefGoogle Scholar
  22. 22.
    S. Munetoh, T. Motooka, K. Moriguchi, A. Shintani, Interatomic potential for SiO systems using Tersoff parameterization. Comput. Mater. Sci. 39(2), 334–339 (2007)CrossRefGoogle Scholar
  23. 23.
    J. Tersoff, New empirical approach for the structure and energy of covalent systems. Phys. Rev. B 37(12), 6991 (1988)CrossRefGoogle Scholar
  24. 24.
    H. Kissinger, Reaction kinetics in differential thermal analysis. Anal. Chem. 29(11), 1702–1706 (1957)CrossRefGoogle Scholar
  25. 25.
    S. Zumdahl, Chemistry, 5th edn. (Houghton Mifflin, Boston, MA, 2004)Google Scholar
  26. 26.
    M. Waldman, A. Hagler, New combining rules for rare gas van der waals parameters. J. Comput. Chem. 14(9), 1077–1084 (1993)CrossRefGoogle Scholar
  27. 27.
    D.M. King, J.A. Spencer II, X. Liang, L.F. Hakim, A.W. Weimer, Atomic layer deposition on particles using a fluidized bed reactor with in situ mass spectrometry. Surf. Coat. Technol. 201(22–23), 9163–9171 (2007)CrossRefGoogle Scholar
  28. 28.
    A. van Veen, R.J.M. Konings, A.V. Fedorov, Helium in inert matrix dispersion fuels. J. Nucl. Mater. 320(1–2), 77–84 (2003)CrossRefGoogle Scholar
  29. 29.
    K.W. Lay, H.S. Rosenbaum, J.H. Davies, M.O. Marlowe, Nucl. Fuel. US Patent 4869866 A (1989)Google Scholar

Copyright information

© The Minerals, Metals & Materials Society 2019

Authors and Affiliations

  • Shenli Zhang
    • 1
  • Haoyan Sha
    • 2
  • Erick Yu
    • 1
  • Maria Perez Page
    • 2
  • Ricardo Castro
    • 1
  • Pieter Stroeve
    • 2
  • Joseph Tringe
    • 3
  • Roland Faller
    • 2
    Email author
  1. 1.Department of Materials Science and EngineeringUC DavisDavisUSA
  2. 2.Department of Chemical EngineeringUC DavisDavisUSA
  3. 3.Lawrence Livermore National LaboratoryLivermoreUSA

Personalised recommendations