Category: Recent Publications

Y. Liu, A. T. Ta, K. C. Park, S. Hu, N. B. Shustova and S. R. Phillpot, Microporous and Mesoporous Materials, 364, 12282 (2024). https://doi.org/10.1016/j.micromeso.2023.112882 We use density functional theory to investigate the interactions of cerium, americium, and curium cations with crown ethers. Our calculations reveal that the modeled structure of cerium integrated within the […]

M. Sessim, L. Shi, T. J, Calvert, S. R. Phillpot and M. R. Tonks, Computational Materials Science, 233, 112713 (2024). https://doi.org/10.1016/j.commatsci.2023.112713 We develop a phase field model of char oxidation during atmospheric entry in the ablation zone of the Phenolic Impregnated Carbon Ablator (PICA). The phase field model is coupled to a model of heat […]

N. Taormina, Y. Li, S. R. Phillpot and Y. Chen, Computational Materials Science, 235, 112828 (2024). https://doi.org/10.1016/j.commatsci.2024.112828 We present a molecular dynamics study of the thermal transport properties of PbTe/PbSe (111) and PbTe/PbSe (100) interfaces at room temperature. The PbTe/ PbSe heterostructures are obtained through simulations of the kinetic processes of direct bonding of PbTe […]

N. Birkner, V. Proust, J. Schaeperkoetter, A. T. Ta, A. Gossard, M. Badawi, A. Daouli, N. Cassell, S. Misture, S. R.  Phillpot, A. Grandjean, H.-C. zur Loye and K. S. Brinkman, Microporous and Mesoporous Materials, 373, 11310 (2024). https://www.sciencedirect.com/science/article/pii/S138718112400132X?via%3Dihub Cs-137 is a radionuclide fission product that poses a significant risk to life, making it crucial […]

J. Lim, K.C. Park, G. C. Thaggard, Y. Liu, B. K. P. Maldeni Kankanamalage, D. J. Toler, A. T. Ta, P. Kittikhunatham, M. D. Smith, S. R. Phillpot and N. B. Shustova, Journal of American Chemical Society 146, 12155 (2024). https://doi.org/10.1021/jacs.4c02327 The fundamental interest in actinide chemistry, particularly for the development of thorium-based materials, is […]

R. S. Ullberg, A. T. Ta and S. R. Phillpot, Applied Clay Sciences 254, 107401 (2024). https://doi.org/10.1016/j.clay.2024.107401 Phyllosilicate clay minerals have been proposed as a possible buffer material to be used in deep geological repositories containing high-level waste and used nuclear fuel. This work precisely characterizes ion interactions with two types of adsorption sites present […]

Liu, A. T. Ta, R. S. Ullberg, J. Liu, D. R. Talham and S. R. Phillpot, Journal of Materials Chemistry A. https://doi.org/10.1039/D3TA07097B

A. T. Ta, A. Daouli, R. S. Ullberg, E. Fonseca, V. Proust, A. Grandjean, R. G. Hennig H.-C. zur Loye, M. Badawi and S. R. Phillpot, Physical Chemistry Chemical Physics 26, 14561 (2024). DOI: https://doi.org/10.1039/D4CP00467A Zeolites are versatile materials renowned for their extra-framework cation exchange capabilities, with applications spanning diverse fields, including nuclear waste treatment. […]

Michael Tonks, David Andersson, Ram Devanathan, Roland Dubourg, Anter El-Azab, Michel Freyss, Fernando Iglesias, Katalin Kulacsy, Giovanni Pastore, Simon R. Phillpot, Michael Welland Journal of Nuclear Materials 504, 300-317 (2018) gap properties. While gaseous fission product behavior has been investigated with bulk reactor experiments and simplified analytical models, recent improvements in experimental and modeling approaches […]