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Oxide-dispersion-strengthened (ODS)alloys have been identified as one promising candidate alloy type for high temperature reactor applications. Understanding irradiation stability of ODS alloys relies on atomic scale modeling such as molecular dynamics simulations. In this study, yttrium and oxygen charges in Y2O3 oxide particles, which are embedded in pure Fe matrix, are optimized to achieve stabilities observed in experiments. Deviation from the optimized charges causes self-explosion and instability of oxide particles. Molecular dynamics simulations further show that under such optimized charge conditions, damage cascade creation and defect developments can be appropriately modeled.

Abstract-In this research, palm kernel powder (PKP) was utilized as a bioadsorbent for the removal of Cr(VI) and Cu(II) ions from aqueous solutions. Batch studies were preformed to evaluate the effect of various experimental parameters on Cr(VI) and Cu(II) adsorption onto PKP. The adsorption equilibrium was reached after 70 min. The adsorption capacity of Cr(VI) and Cu(II) was pH-dependent showing a maximum at equilibrium pH 2 and 5, respectively. The percentage removal of heavy metals by PKP varied in order unmodified adsorbents>HNO3>H3PO4. The adsorption isotherm and kinetics of Cr(VI) and Cu(II) were also investigated using Langmuir and Freundlich adsorption isotherm models and pseudo-first order (LSO) and pseudo-second-order (PSO) kinetic models. The data was better described by Freundlich adsorption isotherm model and PSO kinetics in the concentration range studied. For environmental study, it was found that the adsorption capacity for heavy metals decreased in the raw waste water sample in comparison with the synthetic waste water system.

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