• 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.

• Journal of the Mineralogical Society of Korea
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• v.27 no.4
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• pp.271-281
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• 2014

The physicochemical properties of clay minerals have been investigated at the atomistic to nano scale. The microscopic studies are often challenging to perform by using experimental approaches alone. In particular, hydroxyl groups of octahedral sheets in 2:1 clay minerals have been hypothesized to impact the sorption process of metal cations; however, X-ray based techniques alone, a common tool for mineral structure examination, cannot properly test the hypothesis. The current study has examined whether computational mineralogy techniques can be applied to examine the hydroxyl structures of clay minerals. Based on quantum-mechanics and molecular-mechanics computational methods, geometry optimizations were carried out for representative dioctahedral and trioctahedral phyllosilicate minerals. Both methods well reproduced the experimental lattice parameters; however, for structural distortion occurring in the tetrahedral or octahedral sheets, molecular mechanics showed significant deviations from experimental data. The orientation angle of the hydroxyl with respect to (001) basal plane is determined by the balance of repulsion between the hydroxyl proton and Si cations of tetrahedral sites; the quantum-mechanics method predicted $25-26^{\circ}$ for the angle, whereas the angle predicted by the molecular-mechanics method was much higher by $10^{\circ}$ (i.e., $35^{\circ}$). These results demonstrate that computational mineralogy techniques are a reliable tool for clay mineral studies and can be used to further elucidate the roles of hydroxyls in metal sorption process.

• Journal of the Mineralogical Society of Korea
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• v.4 no.2
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• pp.90-98
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• 1991

This study introduces a new structural model of 1M 2:1 trioctahedral clay minerals or, more generally, 2:1 trioctahedral phyllosilicates. The structural model requires only the chemical formulae of the clay minerals as an input and uses the regression relation (Radoslovich, 1962) to calculate the a- and b-dimensions of the phyllosilicates with the given chemical formulae. The atomic coordinates of the constituent atoms are geometrically calculated for C2/m space group under the assumption that the interatomic distances are constant. To determine the c-dimension, this study calculates the binding energies of 1M 2:1 trioctahedral phyllosilicates as a function of d(001) and find the minimum energy producing d(001). The structural model generates the cell dimensions, interaxial angles, interatomic distances, octahedral, tetrahedral and interlayer thickness, polyhedron deformation angles and atomic coordinates in the unit cell. The simulated structural parameters of phlogopite and annite are very close to the reported data by Hazen and Burnham (1973), suggesting that the structure simulation using only the chemical formule is successful, and thus, that the structural model of this study overcomes the difficulties in the previous models by other investigators.

• 한국해양학회지
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• v.26 no.4
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• pp.313-323
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• 1991

Fine-grained sediments of the Han River and adjacent Kyonggi Bay have been studied using the powder x-ray diffractometer in order to study the distributional characteristics of clay minerals in the bottom and suspended sediments. The result of the XRD analyse shows that the major clay minerals in the lower Han River are composed of illite (57.1%), kaolinite (22.9%), and chlorite (19.6%) and that those of the Han River Estuary are composed of illite (67.2%), chlorite (16.5%), kaolinite 915.5%), and smectite (1.3%). The variation of mineral content shows distinct distributional characteristics depending on sedimentary environments. The illite content increases gradually approaching the Kyonggi Bay and kaolinite content decreases toward the sea within the range between 11% and 23%. The trend of chlorite is similar to that of kaolinite, the amount of which ranges between 14% and 19%. Smectite content is lower than 3%. Analysis of illite using peak-intensity ratio (001/002) indicates that two types of illites occur in the study area. Dioctahedral-type illite occurs as an indicator of the marine sediments. The illites distributed between the Kyonggi Bay and the Han River are mixtures of dioctahedral- and trioctahedral-types. This study indicates that the distribution of illite, kaolimite, and chlorite has been influenced mainly by the supply from the Han River and redistributed by estuarine circulation, such as tidal circulation and seasonal variation of river discharge. However, smectite is apparently supplied from other sources such as Yellow Sea or China. This study suggests that estuarine mixing system and seasonal variations of river discharge are the major factors controlling the distribution pattern of clay minerals in the study area.

• Journal of the Mineralogical Society of Korea
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• v.13 no.3
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• pp.121-137
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• 2000

Weathering profiles which were developed under a temperate, humid environment and relatively steep geography, show a thick saprolite and soil horiaon in the Precambrian granitic gneiss of the Yoogoo area. In the weathering profiles, secondary minerals such as interstratified biotite/vermiculite, tri- or di-octahedral vermiculite, halloysite, kaolinite, illite, smectite, gibsite and geothite were observed. Kaolinization of biotite is the most prevalent mechanism but vermiculitization is a minor from all ofweathering profiles. Biotite altered to B/V mixed layer-vermiculite, to illite and to halloysite, kaolinite and gibbsite. Halloysite is the most frequently observed weathering product of biotite in these profiles. Goethite is observed at the around or opened fissures of altered biotite. Tubular halloysite aggregates was fDrmed from dissolution-precipitation of plagioclase. The occurrence of halloysite aggregates is divided into a preferentially oriented type and a wrinkled one which were resulted from the dissolved type of plagioclase. Fe-bearing minerals have also been subjected to dissolution leaving the precipitation of geothite along dissolution voids. The profile of granitic gneiss is a typical weathering pattern showing a clay minerals increase toward the surface. Weathering of minerals were controlled by locally acidic and good-drainage environment, and formed a various and complicated secondary minerals in this study area.

• Journal of the Mineralogical Society of Korea
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• v.29 no.3
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• pp.103-111
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• 2016

Li-bearing hectorite, one member of trioctahedral smectite, occurred large in quantity and confirmed in Turkey western sedimentary boron deposit. Li-bearing hectorite attracted a particular attention because it is one of potential lithium resources. There have been no consensus for the change of hectorite due to heat and acid treatment although it is very important to use in industrial application. In this study, we examined changes of hectorite after heat and acid treatment as well as acid treatement followed by heating. We used clay ores collected in Bigadic deposit, which contained the highest $Li_2O$ content in Turkey boron deposits. Hectorite showed a strong endothermic reaction at $84^{\circ}C$ due to dehydration of absorbed water and interlayer water and a weak endothermic reaction above $600^{\circ}C$ owing to dehydration of crystallization water. The first endothermic reaction accompanied a large weight loss about 6%. Hectorite decomposed into enstatite, cristobalite and amorphous Fe material at $762^{\circ}C$ with exothermic reaction. When hectorite reacted with 3 kinds of 0.1 M acid during 1 hours, it had a good dissolution efficiency with $H_2SO_4{\geq}HCl$ > $HNO_3$ in order.