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Binding of radionuclide and surrogate to 18-crown-6 ether by density functional theory

Friday May 24, 2024

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 […]

Phase-field model of char oxidation in ablative thermal protection materials

Friday May 24, 2024

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 […]

Effects of misfit dislocations and dislocation mobility on thermal boundary resistance of PbTe/PbSe interfaces

Friday May 24, 2024

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 […]

Microstructure, adsorption site energetics, and formation enthalpy control FAU-zeolite Cs+ exchange

Friday May 24, 2024

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 […]

Friends or Foes: Fundamental Principles of Th-Organic Scaffold Chemistry Using Zr-analogs as a Guide

Friday May 24, 2024

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 […]

Preferential interlayer adsorption sites in phyllosilicate clay edge models by molecular dynamics simulation

Friday May 24, 2024

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 […]

Intercalation of Ferrocene into vanadyl phosphate by density functional theory

Friday May 24, 2024

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

Friday May 24, 2024

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. […]

Seaton Ullberg Awarded Ph.D.

Friday May 10, 2024

R. Seaton Ullberg received his PhD.in Materials Science and Engineering in May 2024.

Linyuan Shi Passes PhD Defense

Wednesday April 14, 2021

Linyuan Shi, a student in Dr. Simon Phillpot’s research group successfully defended his PhD dissertation on February 1st 2021 and will official graduate in May 2021. His dissertation is entitled “Application of Atomistic Scale Simulations to Zirconium Hydride and Carbon-based Materials” and is available at the following link:  2021_Shi_Dissertation
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