• Title/Summary/Keyword: Tetrahedral

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Hydro-Mechanical Modeling of Fracture Opening and Slip using Grain-Based Distinct Element Model: DECOVALEX-2023 Task G (Benchmark Simulation) (입자기반 개별요소모델을 이용한 암석 균열의 수리역학 거동해석: 국제공동연구 DECOVALEX-2023 Task G (Benchmark Simulation))

  • park, Jung-Wook;Park, Chan-Hee;Lee, Changsoo
    • Tunnel and Underground Space
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    • v.31 no.4
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    • pp.270-288
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    • 2021
  • We proposed a numerical method to simulate the hydro-mechanical behavior of rock fracture using a grain-based distinct element model (GBDEM) in the paper. As a part of DECOVALEX-2023 Task G, we verified the method via benchmarks with analytical solutions. DECOVALEX-2023 Task G aims to develop a numerical method to estimate the coupled thermo-hydro-mechanical processes within the crystalline rock fracture network. We represented the rock sample as a group of tetrahedral grains and calculated the interaction of the grains and their interfaces using 3DEC. The micro-parameters of the grains and interfaces were determined by a new methodology based on an equivalent continuum approach. In benchmark modeling, a single fracture embedded in the rock was examined for the effects of fracture inclination and roughness, the boundary stress condition and the applied pressure. The simulation results showed that the developed numerical model reasonably reproduced the fracture slip induced by boundary stress condition, the fracture opening induced by fluid injection, the stress distribution variation with fracture inclination, and the fracture roughness effect. In addition, the fracture displacements associated with the opening and slip showed good agreement with the analytical solutions. We expect the numerical model to be enhanced by continuing collaboration and interaction with other research teams of DECOVALEX-2023 Task G and validated in further study experiments.

Complete Genome Analysis of Hyphantria cunea Nucleopolyhedrovirus Isolated in Korea (한국에서 분리한 미국흰불나방 핵다각체병 바이러스의 전장 유전체 분석)

  • Choi, Jae-Bang;Kim, Hyun-Soo;Woo, Soo-Dong
    • Korean Journal of Organic Agriculture
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    • v.31 no.4
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    • pp.395-412
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    • 2023
  • The morphology and whole genome sequence of Hyphantria cunea nucleopolyhedrovirus W1 (HycuNPV-W1) isolated in Korea were analyzed for the use as an eco-friendly control agent against H. cunea. The HycuNPV-W1 had irregular tetrahedral polyhedra with a size of 1.5-2.2 ㎛ which is similar to that of previously reported HycuNPV isolated in Korea. As a result of whole viral genome analysis, HycuNPV-W1 was composed of 131,353 bp, which is 1,606 bp shorter than that of the previously reported HycuNPV. The G+C content was 45% and six of the homologous repeated regions were found, so there was no significant difference from the previous report. As a result of ORF analysis, HycuNPV-W1 contains total of 145 ORFs which is three ORFs less than the previous report, while two ORFs were exclusively found in HycuNPV-W1. The functions of these ORFs remains unclear and are not considered to have a significant influence on the characteristics of the HycuNPV. The genome vista analysis showed that the overall sequence identity between HycuNPV-W1 and the previously reported HycuNPV was very high. The whole genome of HycuNPV-W1 analyzed was found to be similar to those of the previously reported HycuNPV, however, it is supposed to be a novel resource in Korea with different isolate.

A study on the crystallographic and magnetic Properties of Ce doped Garnet (Ce이 치환된 YIG garnet의 결정학적 및 자기적 성질 연구)

  • Kum, Jun-Sig;Kim, Sam-Jin;Shim, In-Bo;Kim, Chul-Sung
    • Journal of the Korean Magnetics Society
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    • v.14 no.1
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    • pp.46-50
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    • 2004
  • Compounds of $Y_{3-x}Ce_{x}Fe{5}O_{12}$(x=0.0, 0.1, 0.2, and 0.3) were prepared using the sol-gel method. The XRD measurements show that these samples have only a single phase of the garnet structure regardless of the amount of Ce substitution. The lattice constants of x = 0.0 and x = 0.3 were found to be a$_0$ = 12.3758 ${\pm}$0.0005 ${\AA}$ and 12.4062 ${\pm}$0.0005 ${\AA}$, respectively. The lattice constant increases linearly with increasing Ce concentration. The saturation magnetization was not changed flirty, with increasing Ce concentration, but coercivity decreased form 18.3 Oe to 5.8 Oe as x increased form x = 0.0 to x = 0.1. Mossbauer spectra of $Y_{3-x}Ce_{x}Fe{5}O_{12}$ were measured at various absorber temperatures from 13 K to Neel temperature. The Mossbauer spectra were fitted by least-squares technique with two subpatterns of Fe sites in the structure and corresponding to the 16a and 24d site. The temperature dependence of the magnetic hyperfine field in $^{57}$/Fe nuclei at the tetrahedral 240 and octahedral 16a sites were analyzed based on the Neel theory of ferrirnagnetism. The result of the Debye temperatures indicated that the inter-atomic binding force for the 24d site was larger than that for the 16a site.

Rietveld Structure Refinement of Biotite Using Neutron Powder Diffraction (중성자분말회절법을 이용한 흑운모의 Rietveld Structure Refinement)

  • 전철민;김신애;문희수
    • Economic and Environmental Geology
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    • v.34 no.1
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    • pp.1-12
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    • 2001
  • The crystal structure of biotite-1M from Bancroft, Ontario, was determined by Rietveld refinement method using high-resolution neutron powder diffraction data at -26.3$^{\circ}C$, 2$0^{\circ}C$, 30$0^{\circ}C$, $600^{\circ}C$, 90$0^{\circ}C$. The crystal structure has been refined to a R sub(B) of 5.06%-11.9% and S (Goodness of fitness) of 2.97-3.94. The expansion rate of a, b, c unit cell dimensions with elevated temperature linearly increase to $600^{\circ}C$. The expansivity of the c dimension is $1.61{\times}10^{40}C^{-1}$, while $2.73{\times}10^{50}C^{-1}$ and $5.71{\times}10^{-50}C^{-1}$ for the a and b dimensions, respectively. Thus, the volume increase of the unit cell is dominated by expansion of the c axis as increasing temperature. In contrast to the trend, the expansivity of the dimensions is decreased at 90$0^{\circ}C$. It may be attributed to a change in cation size caused by dehydroxylation-oxidation of $Fe^{2+}$ to $Fe^{3+}$ in vacuum condition at such high temperature. The position of H-proton was determined by the refinement of diffraction pattern at low temperature (-2.63$^{\circ}C$). The position is 0.9103${\AA}$ from the O sub(4) location and located at atomic coordinates (x/a=0.138, y/b=0.5, z/c=0.305) with the OH vector almost normal to plane (001). According to the increase of the temperature, $\alpha$* (tetrahedral rotation angle), $t_{oct}$ (octahedral sheet thickness), mean distance increase except 90$0^{\circ}C$ data. But the trend is less clearly relative to unit cell dimension expansion because the expansion is dominant to the interlayer. Also, ${\Psi}$ (octahedral flattening angle) shows no trends as increasing temperature and it may be because the octahedron (M1, M2) is substituted by Mg and Fe.

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Cation Exchange Capacities, Swelling, and Solubility of Clay Minerals in Acidic Solutions : A Literature Review

  • Park, Won Choon
    • Economic and Environmental Geology
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    • v.12 no.1
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    • pp.41-49
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    • 1979
  • A literature review is made on the physical and chemical characteristics of clay minerals in acidic solutions from the mineralogical and hydrometallurgical viewpoints. Some of the important characteristics of clays are their ability to cation exchange, swelling, and incongruent dissolution in acidic solutions. Various clay minerals can take up metallic ions from solution via cation exchange mechanism. Generally, cation exchange capacity increases in the following order : kaolinite, halloysite, illite, vermiculite, and montmorillonite. In acidic solutions, the cation uptake such as copper by clay minerals is strongly inhibited by hydrogen and aluminum ions and thus is not economically significant factor for recovery of metals such as uranium and copper. In acidic solutions, the cation uptake is substial. Swelling is minimal at lower pH, possibly due to lattice collapse. Swelling may be controllable with montmorillonite type clays by exchanging interlayer sodium with lithium and/or hydroxylated aluminum species. The effect of add on clay minerals are : 1. Division of aggregates into smaller plates with increase in surface area and porosity. 2. Clay-acid reactions occur in the following order: (i) $H^+$ replacement of interlayer cations, (ii) removal of octahedral cations, such as Al, Fe, and Mg, and (iii) removal of tetrahedral Al ions. Acid attack initiates, around the edges of the clay particles and continued inward, leaving hydrated silica gel residue around the edges. 3. Reaction rates of (ii) and (iii) are pseudo-1st order and proportional to acid concentration. Rate doubles for every temperature increment of $10^{\circ}C$. Implications in in-situ leaching of copper or uranium with acid are : 1. Over the life span of the operation for a year or more, clays attacked by acid will leave silica gel. If such gel covers the surface of valuable mineral surfaces being leached, recovery could be substantially delayed. 2. For a copper deposit containing 0.5% each of clay minerals and recoverable copper, the added cost due to clay-acid reaction is about 1.5c/lb of copper (or 0.93 lbs of $H_2SO_4/1b$ of copper). This acid consumption by clay may be a factor for economic evaluation of in-situ leaching of an oxide copper deposit.

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Kinetics and mechanism of hydrolysis of insecticidal buprofezin (살충제 buprofezin의 가수분해 반응 메카니즘)

  • Sung, Nack-Do;Yu, Seong-Jae;Choi, Kyung-Sub;Kwon, Ki-Sung
    • The Korean Journal of Pesticide Science
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    • v.2 no.1
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    • pp.46-52
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    • 1998
  • The hydrolysis rate of insecticidal buprofezin(IUPAC : tert-butylimino-3-isopropyl-5-phenylperhydro-1,3,5-thiadiazin-4-one) in the range of pH 2.0 and 12.0 have been examined in 15%(v/v) aqueous dioxane at $45^{\circ}C$. The hydrolysis mechanism of buprofezin is proposed from the pH-effect, solvent effect(${\ell}{\gg}m$), thermodynamic parameter(${\Delta}H^{\neq}$=11.12 $Kcal{\cdot}mol^{-1}$ &, ${\Delta}S^{\neq}=5.0e.u.$), rate equation and hydrolysis product, l-isopropyl-3-phenyl urea. General acid catalyzed hydrolysis and specific acid catalyzed($k_{H3O+}$) hydrolysis through $A-S_{E}2$ and A-2(or $A_{AC}2$) reaction mechanism with orbital-control reaction proceed below pH 8.0 and above pH 9.0, the nucleophilic addition-elimination, $Ad_{N}-E$ mechanism via tetrahedral($sp^{3}$) intermediate is initiation by general base catalyzed($k_{H2O}$) reaction. Buprofezin was more stable in alkaline ($k=10^{-8}sec.^{-1}$) than acid solutions from the sigmoid pH-rate profile. And the half-life($t=\frac{1}{2}$) of hydrolysis reaction in neutral aqueous solution(pH 7.0) at $45^{\circ}C$ was about 3 months.

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Synthesis of Fe­Garnet for tile Immobilization of High Level Radioactive Waste (고준위 방사성폐기물의 고정화를 위한 Fe­석류석 합성 연구)

  • ;;;Yudintsev, S. V.
    • Journal of the Mineralogical Society of Korea
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    • v.16 no.4
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    • pp.307-320
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    • 2003
  • Garnet has been considered as a possible matrix for the immobilization of radioactive actinides. It is expected that Fe­based garnet be able to have the high substitution ability of actinide elements because ionic radius of Fe in tetrahedral site is larger than that of Si of Si­based garnet. Accordingly, we synthesized Fe­garnet with the batch composition of $Ca_{2,5}$C $e_{0.5}$Z $r_2$F $e_3$ $O_{12}$ and $Ca_2$CeZrFeF $e_3$ $O_{12}$ and studied their phase relations and properties. Mixed samples were fabricated in pellet forms under the pressure of 400 kg/$\textrm{cm}^2$ and were sintered in the temperature range of 1100∼140$0^{\circ}C$ in atmospheric conditions. Phase identification and chemical composition of synthesized samples were analyzed by XRD and SEM/EDS. In results, where the compounds were sintered at 130$0^{\circ}C$, we optimally obtained Fe­garnets as the main phase, even though some minor phases like perovskite were included. The compositions of Fe­garnets synthesized from the batch compositions of $Ca_{2,5}$C $e_{0.5}$Z $r_2$F $e_3$ $O_{12}$ and $Ca_2$CeZrFeF $e_3$ $O_{12}$, are $Ca_{2.5­3.2}$C $e_{0.3­0.7}$Z $r_{1.8­2.8}$F $e_{1.9­3.2}$ $O_{12}$ and $Ca_{2.2­2.5}$C $e_{0.8­1.0}$Z $r_{1.3­1.6}$ F $e_{0.4­.07}$ F $e_{3­3.2}$ $O_{12}$, respectively. Ca contents were exceeded and Ce contents were exceeded or depleted in 8­coodinated site, comparing to the initial batch composition. These results were caused by the compensation of the difference of ionic radius between Ca and Ce.

Mineralogy and Genesis of Bentonites from the Tertiary Formations in Geumgwangdong Area, Korea (제(第)3기층(紀層)에 부존(賦存)하는 점토광물(粘土鑛物)에 대(對)한 광물학적(鑛物學的) 및 성인적(成因的) 연구(硏究))

  • Kim, Soo Jin;Noh, Jin Hwan;Yu, Jae Young
    • Economic and Environmental Geology
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    • v.18 no.4
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    • pp.399-410
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    • 1985
  • Bentonites from the Janggi Group of the Lower Miocene age from the Geumgwangdong area, Korea, have been studied for mineralogical and genetic characterization. The Janggi Group is subdivided, in ascending order, into the Janggi Conglomerate, the Nuldaeri Tuff, the Geumgwangdong Shale, the Lower Coal-bearing Formation, the Basaltic Tuff, and the Upper Coalbearing Formation. Bentonites occur as thin or thick beds in all sedimentary units of the Janggi Group, except for the Janggi Conglomerate. Significant bentonite deposits are found in the Nuldaeri Tuff, the Lower Coal-bearing Formation and the Basaltic Tuff. Bentonites consist mainly of smectite (mainly montmorillonite), with minor quartz, cristobalite, opal-CT and feldspar. Occasionally, kaolinite, clinoptilolite or gypsum is associated with bentonites. Bentonites were studied by the methods of petrographic microscopy, X-ray diffraction, thermal analysis (DT A and TG), infrared absorption spectroscopic analysis, SEM, intercalation reaction, and chemical analysis. Smectites commonly occur as irregular boxwork-like masses with characteristic curled thin edges, but occasionally as smoothly curved to nearly flat thin flakes. Most of smectites have layer charge of 0.25-0.42, indicating typical montmorillonite. Crystal-chemical relations suggest that Fe is the dominant substituent for Al in the octahedral layer and there are generally no significant substituents for Si in the tetrahedral layer. Ca is the dominant interlayer cation in montmorillonite. Therefore, montmorillonite from the study area is dioctahedral Ca-montmorillonite. Occurrence and fabrics of bentonites suggest that smectites as well as cristobalite, opal-CT and zeolites have been formed diagenetically from tuffaceous materials. The precursor of smectites is trachytic or basaltic tuff. Smectites derived from the former contain relatively more $Al_2O$ a and less $Fe_2O_3$ than those from the latter.

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The Spin-Rotation Interaction of the Proton and the Fluorine Nucleus in the Tetrahedral Spherical Top Molecules

  • Lee, Sang-Soo;Ozier, Irving;Ramsey, N.F.
    • Nuclear Engineering and Technology
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    • v.5 no.1
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    • pp.38-43
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    • 1973
  • The spin-rotation constants of the proton and tile fluorine nucleus in C $H_4$, Si $H_4$, Ge $H_4$, C $F_4$, Si $F_4$ and Ge $F_4$ were determined experimentally by the molecular beam magnetic resonance method. From the Hamiltonian and the high field approximation, the quantized energy level is given by the following equation. W $m_{I}$ $m_{J}$=- $g_{I}$ $m_{I}$H- $g_{J}$ $m_{J}$H- $C_{av}$ $m_{I}$ $m_{J}$, where $c_{av}$ is one third of the trace of the C tensor. In the nuclear resonance experiment, the proton and the fluorine nuclear resonance curves consist of many unresolved lines given by v=- $g_{J}$H- $C_{av}$ $m_{I}$, and a Gaussian approximation is made to correlate $c_{av}$ to the experimentally obtained half-width of the resonance curve. In the rotational resonance experiment, the five resonance peaks as predicted by v=- $g_{I}$H- $c_{av}$ $m_{I}$, $m_{I}$=0, $\pm$1 and $\pm$2, were all observed. The magnitude of car was determined by measuring the frequency distance between two adjacent peaks. The sign of $c_{av}$ was determined by the side peak suppression technique. The technique is described, and the sign and magnitude of the spin-rotation constant cav are summarized as following: for C $H_4$ -10.3$\pm$0.4tHz(from the rotational resonance), for SiH +3.71$\pm$0.08kHz(from the nuclear resonance), for Ge $H_4$+3.79$\pm$0.13kHz(from the nuclear resonance), for C $F_4$, -6.81$\pm$0.08kHz(from the rotational resonance), for Si $F_4$, -2.46$\pm$0.06kHz(from the rotational resonance), and finally for Ge $F_4$-1.84$\pm$0.04kHz(from the rotational resonance).onal resonance).esonance).

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Three Crystal Structures of Dehydrated Partially $Co^{2+}-Exchanged$ Zeolite A Treated with Potassium Vapor (부분적으로 코발트 이온으로 치환한 제올라이트 A를 진공 탈수한 후 칼륨 증기로 반응시킨 3개의 결정구조)

  • Jeong Mi Suk;Jang Se Bok
    • Korean Journal of Crystallography
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    • v.15 no.2
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    • pp.59-68
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    • 2004
  • Three crystal structures of dehydrated partially $Co^{2+}-exchanged$ zeolite A treated with 0.6 Torr of K at $300^{\circ}C$ (for 12 hrs, 6 hrs, and 2 hrs) vapor have been determined by single-crystal X-ray diffraction techniques in the cubic space group Pm3m at 21(1)$^{\circ}C(a=12.181(1)\;{\AA},\;a=12.184(1)\;{\AA},\;and\;a=12.215(1)\;{\AA})\;respectively)$. Their structures were refined to the final error indices, R(weight) of 0.090 with 10 reflections, 0.091 with 82 reflections, and 0.090 with 80 reflections, respectively, for which $1>\sigma(I)$. In each structure, all four $Co^{2+}$ and four $Na^+$ ions to be reduced by K atoms. The cobalt and sodium atoms produced are no longer found in the zeolite. K species are found at five different crystallographic sites: three $K^+$ ions lie at the planes of 8-rings, filling that position, ca. 11.5 K^+$ ions lie on threefold axes, ca. 4.0 in the large cavity and ca. 4.0 in the sodalite cavity, and ca. 0.5 $K^+$ ion is found near a 4-ring. ca. three $K^0$ atoms are found deep into the large cavity on threefold axes. In these structures, crystallographic results show that cationic tetrahedral $K_4$ (and/or triangular $K_3$) clusters have formed in the sodalites of zeolite A. The $K_4$ and/or $K_3$ clusters coordinate trigonally to three oxygens of a six-oxygen ring. The partially reduced ions of these clusters interact primarily with oxygen atoms of the zeolite structure rather than with each other. ca. 14.5K species are found per unit cell, more than the twelve $K^+$ ions needed to balance the anionic charge of zeolite framework, indicating that sorption of $K^0$ has occurred. The three $K^0$ atoms in the large cavity are closely associated with three out of four $K^+$ ions in the large cavity to form $K_7^{4+}$ clusters. The $K_7^{4+}$ cluster not interacts primarily with framework oxygens.