• Journal of the Mineralogical Society of Korea
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• v.29 no.4
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• pp.209-220
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• 2016

Clay minerals are a major player to determine geochemical cycles of trace metals and carbon in the critical zone which covers the atmosphere down to groundwater aquifers. Molecular dynamics (MD) simulations can examine the Earth materials at an atomic level and, therefore, provide detailed fundamental-level insights related to physicochemical properties of clay minerals. In the current study, we have applied classical MD simulations with clayFF force field to dioctahedral clay minerals (i.e., gibbsite, kaolinite, and pyrophyllite) to analyze and compare structural parameters (lattice parameter, atomic pair distance) with experiments. We further calculated vibrational power spectra for the hydroxyls of the minerals by using the MD simulations results. The MD simulations predicted lattice parameters and interatomic distances respectively deviated less than 0.1~3.7% and 5% from the experimental results. The stretching vibrational wavenumber of the hydroxyl groups were calculated $200-300cm^{-1}$ higher than experiment. However, the trends in the frequencies among different surface hydroxyl groups of each mineral was consistent with experimental results. The angle formed by the surface hydroxyl group with the (001) plane and hydrogen bond distances of the surface hydroxyls were consistent with experimental result trends. The inner hydroxyls, however, showed results somewhat deviated from reported data in the literature. These results indicate that molecular dynamics simulations with clayFF can be a useful method in elucidating the roles of surface hydroxyl groups in the adsorption of metal ions to clay minerals.

• Steel and Composite Structures
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• v.37 no.5
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• pp.621-632
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• 2020

This research deals with the study of vibrational behavior of armchair and zigzag single-walled carbon nanotubes invoking extended Love shell theory. The effects of different physical and material parameters on the fundamental frequencies are investigated. By using volume fraction for power law index, the fundamental natural frequency spectra for two forms of single-walled carbon nanotubes are calculated. The influence of frequencies against length-to-diameter ratios with varying power law index are investigated in detail for these tubes. To discretize the governing equation in eigen-value form, wave propagation approach is developed. Complex exponential functions have been used and the axial model depends on boundary condition that has been described at the edges of carbon nanotubes to calculate the axial modal dependence. Computer software MATLAB is utilized for the frequencies of single-walled carbon nanotubes and current results shows a good stability with comparison of other studies.

• Journal of the Mineralogical Society of Korea
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• v.30 no.4
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• pp.161-172
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• 2017

Clay minerals play a major role in the geochemical cycles of metals in the Critical Zone, the Earth surface-layer ranging from the groundwater bottom to the tree tops. Atomistic scale research of the very fine particles can help understand the fundamental mechanisms of the important geochemical processes and possibly apply to development of hybrid nanomaterials. Molecular dynamics (MD) simulations can provide atomistic level insights into the crystal structures of clay minerals and the chemical reactivity. Classical MD simulations use a force field which is a parameter set of interatomic pair potentials. The ClayFF force field has been widely used in the MD simulations of dioctahedral clay minerals as the force field was developed mainly based on dioctahedral phyllosilicates. The ClayFF is often used also for trioctahedral mineral simulations, but disagreement exits in selection of the interatomic potential parameters, particularly for Mg atom-types of the octahedral sheet. In this study, MD simulations were performed for trioctahedral clay minerals such as brucite, lizardite, and talc, to test how the two different Mg atom types (i.e., 'mgo' or 'mgh') affect the simulation results. The structural parameters such as lattice parameters and interatomic distances were relatively insensitive to the choice of the parameter, but the vibrational power spectra of hydroxyls were more sensitive to the choice of the parameter particularly for lizardite.

• The Bulletin of The Korean Astronomical Society
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• v.35 no.1
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• pp.69.1-69.1
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• 2010

IC 443 is famous for its interaction with nearby molecular clouds and intense H2 emission lines in infrared. Therefore, it has been studied extensively for the understanding of molecular shocks. We observed H2 mission lines toward the shock-cloud interaction regions of IC 443, known as clumps B, C, and G. The observations were performed with the InfraRed Camera (IRC) onboard a satellite AKARI over 2.5-5.0 um, where previous space observations, e.g. Infrared Space Observatory (ISO) and Spitzer, do not cover. Our AKARI observations provide spectra of sequential pure-rotational and ro-vibrational H2 emission lines. For the clumps C and G, combining with previous mid-infrared observational results, we found that the H2 level populations show a significant separation between v=0 and v=1 levels; v=1 levels are under-populated than v=0 levels, therefore, the population cannot be described by two temperature LTE model, as many people have analyzed for the shocked H2 gas. We also applied the thermal admixture model, dN(H2; T)~T^(-b) dT, with varying ortho-to-para ratios according to the temperature, to describe the level population, and obtained plausible ranges of the H2 gas density and power-law index b.

• Korean Journal of Materials Research
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• v.29 no.12
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• pp.741-746
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• 2019

New triple tungstate phosphors NaPbLa(WO₄)₃:Yb³⁺/Ho³⁺ (x = Yb³⁺/Ho³⁺ = 7, 8, 9, 10) are successfully fabricated by microwave assisted sol-gel synthesis and their structural and frequency upconversion (UC) characteristics are investigated. The compounds crystallized in the tetragonal space group I4₁/a and the NaPbLa(WO₄)₃ host have unit cell parameters a = 5.3927(1) and c = 11.7961(3) Å, V = 343.05(2) ų, Z = 4. Under excitation at 980 nm, the phosphors have yellowish green emissions, which are derived from the intense ⁵S₂/⁵F₄→⁵I₈ transitions of Ho³⁺ ions in the green spectral range and strong ⁵F₅→⁵I₈ transitions in the red spectral range. The optimal Yb³⁺:Ho³⁺ ratio is revealed to be x = 9, which is attributed to the quenching effect of Ho³⁺ ions, as indicated by the composition dependence. The UC characteristics are evaluated in detail under consideration of the pump power dependence and Commission Internationale de L'Eclairage chromaticity. The spectroscopic features of Raman spectra are discussed in terms of the superposition of Ho³⁺ luminescence and vibrational lines. The possibility of controlling the spectral distribution of UC luminescence by the chemical content of tungstate hosts is demonstrated.