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… Read More
Recent PublicationsRecent Publications
Phase-field model of char oxidation in ablative thermal protection materials
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… Read More
Effects of misfit dislocations and dislocation mobility on thermal boundary resistance of PbTe/PbSe interfaces
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/… Read More
Microstructure, adsorption site energetics, and formation enthalpy control FAU-zeolite Cs+ exchange
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… Read More
Friends or Foes: Fundamental Principles of Th-Organic Scaffold Chemistry Using Zr-analogs as a Guide
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).… Read More
Preferential interlayer adsorption sites in phyllosilicate clay edge models by molecular dynamics simulation
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… Read More
Intercalation of Ferrocene into vanadyl phosphate by density functional theory
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
Incorporating solvent effects in DFT: Insights from cation exchange in faujasites
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… Read More
Unit mechanisms of fission gas release: Current understanding and future needs
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… Read More