• Korean Journal of Mineralogy and Petrology
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• v.33 no.3
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• pp.143-152
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• 2020

Birnessite is a layered manganese oxide mineral with ~7 Å of d-spacing. Because of its high cation exchange capacity, birnessite greatly impacts the chemical compositions of ground water and fluids in sediment pores. Understanding the cation exchange mechanisms requires atomistic investigations of the crystal structures and coordination environments of hydrated cations in the interlayer. In this study, we conducted classical molecular dynamics (MD) simulations, an atomistic simulation method of computational mineralogy, for triclinic Na-birnessite and K-birnessite whose chemical formula are from previous experiments. We report our MD simulation results of the crystal structures, coordination environments of Na⁺ and K⁺, and the polytypes of birnessite and compare them with available experimental results. The simulation results well reproduced experimental lattice parameters and provided atomic level information for the interlayer cation and water molecule sites that are difficult to distinguish in X-ray experiments. We also report that the polytype of the Mn octahedral sheets is identical between Na- and K-birnessite, but the cation positions differ from each other, demonstrating a correlation between the coordination environment of the interlayer cations and the crystal lattice parameters. This study shows that MD simulations are very promising in elucidating ion exchange reactions of birnessite.

• Journal of the Mineralogical Society of Korea
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• v.15 no.1
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• pp.33-43
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• 2002

Mineral composition and chemical properties of Hwangto (reddish residual soil) that used in feeding of cattles at Iksan, Jeollabuk-do, Korea were examined according to particle size separation such as gravel, sand, silt, coarse clay and fine clay. Mineral composition analyses reveal that gravel and sand are mainly composed of quartz and feldspars and that kaolin mineral and illite are dominant in clay and silt. Iron oxides are mainly included in fine clay. According to chemical analyses of major elements, Al, Fe and $H_2O$ contents are increased with decreasing of particle size. This trend well agrees with increase of clay minerals in smaller particles, Chemical analyses of trace elements indicate that contents of Zn, Rb, Sr, Ba, Pb significantly differ with particle sizes. Ba and Sr are included in feldspars since these elements are abundant in sand containing abundant feldspars. Pb and Sm are abundant in sample before particle size separation, but the contents are significantly decreased after separation. Therefore, most of these elements appear to be existed as removable phase. Nb, La, Th, Ce are more abundant in silt. The contents of all the other trace elements tend to be increased in smaller particles containing more clay minerals. The contents of changeable cations and teachable elements in acid and alkali solutions are high in clay samples. All the above results indicate that using the portion of smaller particle of Hwangto for livestock feed rather than bulk Hwangto can improve cation exchangeable capacity, ion leaching capacity and sorption properties.

• Journal of the Mineralogical Society of Korea
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• v.28 no.2
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• pp.147-163
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• 2015

Chemical and mineralogical properties of coal ash samples from the nine thermal power plants of Korea were investigated to acquire basic data for estimating the potential of rare metal recovery. Chemical compositions of coal ash were consistent with those of average shale and foreign coal ashes. However, there were small differences between the metal contents of domestic anthracitic and imported bituminous coal ashes. Unburned coal particles were much abundant in the ash of domestic anthracitic coal. Chalcophile elements were relatively enriched in the fly ash compared to bottom ash. Silicate glass was the major component of coal ash with minor minerals such as quartz, illite (muscovite), mullite, magnetite, lime, and anhydrite. Al and Si were the major components of the glass with varying contents of Ca, Fe, K, and Mg. Glass occurred in a form of porous sphere and irregular pumace-like grain often fused with iron oxide spheres or other glass grains. Iron oxide spheres were fine intergrowth of fast-grown iron oxide crystals in the matrix of silicate glass. Chemical, microstructural, and mineralogical properties would guide successful rare metal recovery from coal ash.

• Economic and Environmental Geology
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• v.31 no.4
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• pp.297-310
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• 1998

Geochemical characteristics of environmental toxic elements at the Narim mine area were investigated on the basis of major, minor, rare earth element geochemistry and mineralogy. Ratios of $Al_2O_3/Na_2O$ and $K_2O/Na_2O$ in soils and sediments range from 11.57 to 22.21 and from 1.86 to 3.93, and are partly negative and positive correlation against $SiO_2/Al_2O_3$ (3.41 to 4.78), respectively. These suggested that sediment source of host granitic gneiss could be due to rocks of high grade metamorphism originated by sedimentary rocks. Characteristics of some trace and rare earth elements of V/Ni (0.33 to 1.95), Ni/Co (2.00 to 6.50), Zr/Hf (11.27 to 53.10), La/Ce (0.44 to 0.55), Th/Yb (4.07 to 7.14), La/Th (2.35 to 3.93), $La_N/Yb_N$ (6.58 to 13.67), Co/Th (0.63 to 2.68), La/Sc (3.29 to 5.94) and Sc/Th (0.49 to 1.00) are revealed a narrow range and homogeneous compositions may be explained by simple source lithology. Major elements in all samples are enriched $Al_2O_3$, MgO, $TiO_2$ and LOI, especially $Fe_2O_3$ (mean=7.36 wt.%) in sediments than the composition of host granitic gneiss. The average enrichment indices of major and rare earth elements from the mining drainage are 2.05 and 2.91 of the sediments and are 2.02 and 2.60 of the soils, normalizing by composition of host granitic gneiss, respectively. Average composition (ppm) of minor and/or environmental toxic elements in sediments and soils are Ag=14 and 1, As=199 and 14, Cd=22 and 1, Cu=215 and 42, Pb=1770 and 65, Sb=18 and 3, Zn=3333 and 170, respectively, and extremely high concentrations are found in the subsurface sediments near the ore dump. Environmental toxic elements were strongly enriched in all samples, especially As, Cd, Cu, Pb, Sb and Zn. The level of enrichment was very severe in mining drainage sediments, while it was not so great in the soils. Based on the EPA value, enrichment index of toxic elements is 8.63 of mining drainage sediments and 0.54 of soils on the mining drainage. Mineral composition of soils and sediments near the mining area were partly variable being composed of quartz, mica, feldspar, amphibole, chlorite and clay minerals. From the gravity separated mineralogy, soils and sediments are composed of some pyrite, arsenopyrite, chalcopyrite, sphalerite, galena, goethite and various hydroxide minerals.

• The Journal of the Petrological Society of Korea
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• v.15 no.2 s.44
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• pp.90-105
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• 2006

The Cretaceous volcanic rocks in the study area represented by andesitic rocks occupy eastern part of the Kyeongsan Caldera. The volcanic rocks comprise andesite I, andesitic tuff, andesite II, and andesitic tuff breccia in their stratigraphic succession, and andesitic porphyry. Andesite I is distinguished from andesite II in their color, texture, phenocryst mineralogy and petrochemisty. In outcrops, andesite I is compact and dark-green, and andesite II is brick red in color and porphyritic in texture. In their phenocryst mineralogy, andesite I contains olivine phenocryst in addition to plagioclase and pyroxene which occur in both of andesites. Compared to andesite II, andesite I is higher in $SiO_2$ and $K_2O$ contents and lower in CaO, MgO, MnO, $TiO_2,\;Fe_2O_3$, and $P_2O_5$. Major elements petrochemistry shows that magma series of the volcanic rocks spread widely from calc-alkaline to alkaline series. On the other hand, immobile trace elements petrochemistry shows that the magma series is calc-alkaline without exception, suggesting that the volcanics has experienced more or less alkali enrichment after their eruption. Trace element diagrams for discrimination of tectonic setting show that the volcanics of the study area might be originated from calc-alkaline continental volcanic arc.

• Journal of the Mineralogical Society of Korea
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• v.21 no.1
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• pp.27-35
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• 2008

Characterization of mineralogy and nanocrystals of ingredient materials of $Lumilite^{(R)}$ used for water treatment was made using optical microscopy, XRD, SEM, FTIR, and XRF analyses. Constituent minerals identified by XRD and microscope are clinoptilolite, illite, quartz, and albite, characterized by dense and fine texture. The cross section of nanocrystals with the size $70{$\sim}100\;nm$ is generally round or subround. Numerous spheroids with few nanometers in diameter are extensively formed on the surface of nanocrystals. Bulk chemistry is $SiO_2$ $74.22{\sim}75.65\;wt.%$, $Al_2O_3$ $13.25{\sim}13.72\;wt.%$, CaO $4.23{\sim}5.15\;wt.%$, with other major elements being minimal. When heated to $700^{\circ}C$, the crystal structure was mostly destroyed, though it persisted to $500^{\circ}C$. It is likely that high capacity and applications of $Lumilite^{(R)}$ for water treatment are originated from its structural properties such as development of nanocrystals and various tiny pores.

• Journal of the Mineralogical Society of Korea
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• v.31 no.1
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• pp.13-22
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• 2018

Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

• Journal of the Korean Society of Groundwater Environment
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• v.5 no.4
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• pp.192-202
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• 1998

We investigated the geochemistry and environmental isotopes of granite-bedrock groundwater in the Yeongcheon diversion tunnel which is located about 300 m below the land surface. The hydrochemistry of groundwaters belongs to the Ca-HCO$_3$type, and is controlled by flow systems and water-rock interaction in the flow conduits (fractures). The deuterium and oxygen-18 data are clustered along the meteoric water line, indicating that the groundwater are commonly of meteoric water origin and are not affected by secondary isotope effects such as evaporation and isotope exchange. Tritium data show that the groundwaters were mostly recharged before pre-thermonuclear period and have been mixed with younger surface water flowing down rapidly into the tunnel along fractured zones. Based on the mass balance and reaction simulation approaches, using both the hydrochemistry of groundwater and the secondary mineralogy of fracture-filling materials, we have modeled the low-temperature hydrogeochemical evolution of groundwater in the area. The results of geochemical simulation show that the concentrations of Ca$\^$2＋/, Na$\^$＋/ and HCO$_3$and pH of waters increase progressively owing to the dissolution of reactive minerals in flow paths. The concentrations of Mg$\^$2＋/ and K$\^$＋/ frist increase with the dissolution, but later decrease when montmorillonite and illitic material are precipitated respectively. The continuous adding of reactive minerals, namely the progressively larger degrees of water/rock interaction, causes the formation of secondary minerals with the following sequence: first hematite, then gibbsite, then kaolinite, then montmorillonite, then illtic material, and finally microcline. During the simulation all the gibbsite is consumed, kaolinite precipitates and then the continuous reaction converts the kaolinite to montmorillonite and illitic material. The reaction simulation results agree well with the observed, water chemistry and secondary mineralogy, indicating the successful applicability of this simulation technique to delineate the complex hydrogeochemistry of bedrock groundwaters.

• Journal of the Mineralogical Society of Korea
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• v.5 no.1
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• pp.22-31
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• 1992

The Sancheong kaolin was fractionated into 9 size fractions by wet sieving, sedimentation, and centrifugation. The systematic X-ray diffraction combined with electron microscopy shows that the clay mineral composition of each size fraction is related to the original fabric of kaolin. Minerals such as halloysite (10${\AA}$), kaolinite, illite, and goethite which were formed by procipitation from solution are generally concentrated in the finer fractions, whereas verniculite which was formed by pseudomorphic transformation from other primary minerals are concentrated in the coarser factions. Kaolinits of various types which were formed by precipitation or transformation show a wide size range but they are generally concentrated in the coarser fractions. Halloysite or halloysite-kaolinite clusters in coarse fractions are the fragmentation products of the walls of original boxwork clusters in coarse fractions are the fragmentation products of the walls of original boxwork kaolin which escaped the complete dispersion even through the grinding, ultrasonic agitation, and chemical treatment. Separation of fully hydrated halloysite and kaolinite was possible by systematic wet size fractionation. The coarse-grained minerals such as vermiculite and kaolinite are usually removed during the preparation of clay fraction smaller than 2${\mu}m$, whereas the fine-grained minerals such as illite and goethite are overlooked in X-ray diffraction of the bulk samples because of their minor contents. The systematic wet size fractionation is needed for understanding of the exact mineralogy of kaolin of weathering origin.

• Journal of the Mineralogical Society of Korea
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• v.19 no.3 s.49
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• pp.163-169
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• 2006

Mineralogy and geochemistry of the sediment core from the seamount (2710 m below the sea level) just south of the Antarctic Polar Front were examined to draw paleoceanographic information in glacial-interglacial cycles. Smectite was most abundant clay mineral associated with illite and chlorite. Its content was slightly higher below 170 cm, suggesting a boundary between isotope stage 4 and 5. Si, Zr, Cs, Th, REE, $K_{2}O$, and $Al_{2}O_{3}$ show complete antithetical distribution with respect to $CaCO_{3}$ through the core. $SiO_{2}$ maxima and $CaCO_{3}$ minima at depths of 24, 136, and 176 cm are probably correlated with massive influx of ice-rafted debris during the advance of Antarctic ice shelves. Ni, Cu, and Ba show rather little correlation with $SiO_{2}$, suggesting their relation to biogenic debris, precipitation from seawater, or hydrothermal input. Particularly, Ba maxima tend to lag $10{\sim}20cm$ after $SiO_{2}$ maxima, probably due to rapid increase of productivity following deglaciation.