• Title/Summary/Keyword: SO2

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DFT Study for the Thermodynamic Stability and Binding Energeticsof SnOn, SnO2n, SnO3n (n = 1~4) (SnOn, SnO2n, SnO3n (n = 1~4)의 열역학적 안정성과 결합에너지에 대한 DFT 이론 연구)

  • Kim, Si-Jo;Kim, Seung-Joon
    • Journal of the Korean Chemical Society
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    • v.53 no.5
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    • pp.512-520
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    • 2009
  • The theoretical calculations for $S_nO_n,\;S_nO_{2n},\;S_nO_{3n}\;(n\;=\;1{\sim}4)$ have been considered at the B3LYP level of theory with various basis sets. The optimized geometries, harmonic vibrational frequencies, and binding energies are evaluated to elucidate the thermodynamic stability and spectroscopic properties. The harmonic vibrational frequencies for the molecules considered in this study show all real numbers implying true minima. The binding energies due to increasing of $S_nO_n,\;S_nO_{2n},\;S_nO_{3n}$ monomers are calculated at the MP2/6-311G** level of theory. For $S_nO_n\;(n\;=\;1{\sim}4)$, the binding energy difference is about 20∼25 kcal/mol by adding SO monomer. For $SO_2\;and\;SO_3\;(n\;=\;1{\sim}4)$, the binding energy differences are relatively small by comparing to $S_nO_n$.

Electrochemical Advanced Oxidation of Lamotrigine at Ti/DSA (Ta2O5-Ir2O5) and Stainless Steel Anodes

  • Meena, Vinod Kumar;Ghatak, Himadri Roy
    • Journal of Electrochemical Science and Technology
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    • v.13 no.2
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    • pp.292-307
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    • 2022
  • The study presents kinetics of degradation and mineralization of an anti-epileptic drug Lamotrigine (LAM) in the aqueous matrix by electrochemical advanced oxidation process (EAOP) on Ti/DSA (Ta2O5-Ir2O5) and Stainless Steel (SS) anodes using sodium sulphate as supporting electrolyte. On both the anodes, kinetic behaviour was pseudo-first-order for degradation as well as mineralization of LAM. On Ti/DSA anode, maximum LAM degradation of 75.42% was observed at an associated specific charge of 3.1 (Ah/litre) at a current density of 1.38 mA/cm2 and 100 ppm Na2SO4 concentration. Maximum mineralization attained was 44.83% at an associated specific charge of 3.1 (Ah/litre) at a current density of 1.38 mA/cm2 and 50 ppm concentration of Na2SO4 with energy consumption of 2942.71 kWh/kgTOC. Under identical conditions on SS anode, a maximum of 98.92% LAM degradation was marked after a specific charge (Q) of 3.1 (Ah/litre) at a current density of 1.38 mA/cm2 and 100 ppm concentration of Na2SO4. Maximum LAM mineralization on SS anode was 98.53%, marked at a specific charge of 3.1 (Ah/litre) at a current density of 1.38 mA/cm2 and 75 ppm concentration of Na2SO4, with energy consumption of 1312.17 kWh/kgTOC. Higher Mineralization Current Efficiency (MCE) values were attained for EAOP on SS anode for both degradation and mineralization due to occurrence of combined electro-oxidation and electro-coagulation process in comparison to EAOP on Ti/DSA anode due to occurrence of lone electro-oxidation process.

Effect of Exogenous Sulfur on Hydrogen Peroxide, Ammonia and Proline Synthesis in White Clover (Trifolium repens L.)

  • Baek, Seon-Hye;Muchamad, Muchlas;Lee, Bok-Rye;Kim, Tae-Hwan
    • Journal of The Korean Society of Grassland and Forage Science
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    • v.42 no.3
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    • pp.195-200
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    • 2022
  • Sulfur is an essential element in plants, including amino acids, vitamin synthesis, and acting as an antioxidant. However, the interaction between endogenous sulfur and proline synthesis has not been yet fully documented. White clover (Trifolium repens L.) is known as a species highly sensitive to sulfate supply. Therefore, this study aimed to elucidate the role of sulfur in regulating proline metabolism in relation to ammonia detoxification and hydrogen peroxide (H2O2) accumulation in white clover. The detached leaves of white clover were immersed in solution containing different concentration of sulfate (0, 10, 100, and 1000 mM MgSO4). As MgSO4 concentrations were increased, the concentration of H2O2 increased up to 2.5-fold compared to control, accompanied with H2O2 detection in leaves. Amino acid concentrations significantly increased only at higher levels (100 and 1000 mM MgSO4). No significant difference was observed in protein concentration. Proline and ∆1-pyrroline-5-carboxylate (P5C) concentrations slightly decreased at 10 and 100 mM MgSO4 treatments, whereas it rapidly increased over 1.9-fold at 1000 mM MgSO4 treatment. Ammonia concentrations gradually increased up to 8.6-fold. These results indicate that exogenous sulfur levels are closely related to H2O2 and ammonia synthesis but affect proline biosynthesis only at a higher level.

Application of Electro-membrane for Regeneration of NaOH and H2SO4 from the Spent Na2SO4 Solutions in Metal Recovery Process (금속회수공정에서 발생되는 Na2SO4 폐액으로 부터 NaOH 및 H2SO4 재생을 위한 Electro-membrane 응용)

  • Cho, Yeon-Chul;Kim, Ki-Hun;Ahn, Jae-Woo
    • Resources Recycling
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    • v.31 no.5
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    • pp.3-19
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    • 2022
  • Electro-membrane technology is a process for separating and purifying substances in aqueous solution by electric energy using an ion exchange membrane with selective permeability, such as electrodialysis (ED) and bipolar electrodialysis (BMED). Electro-membrane technology is attracting attention as an environmental friendly technology because it does not generate by-products during the process and the recovered base or acid can be reused during the process. In this paper, we investigate the principles of ED and BMED technologies and various characteristics and problems according to the cell configuration. In particular, by investigating and analyzing research cases related to the treatment of waste sodium sulfate (Na2SO4), which is generated in large amounts during the metal recovery process.

Effect of MgSO4/MgO on the Synthesis of 5Mg(OH)2·MgSO4·3H2O Whiskers using One-step Ambient Pressure (상압 공정을 이용한 침상형 5Mg(OH)2·MgSO4·3H2O 합성에 대한 MgSO4/MgO 효과)

  • Yu, Ri;Pee, Jae-Hwan;Kim, Hyung Tae;Kim, YooJin
    • Journal of the Korean Ceramic Society
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    • v.50 no.3
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    • pp.201-205
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    • 2013
  • Magnesium hydroxide sulfate hydrate ($5Mg(OH)_2.MgSO_4{\cdot}3H_2O$, abbreviated 513 MHSH) whiskers were synthesized using MgO and $MgSO_4.7H_2O$ as reactants without addition of basic solution. Previously, MHSH whiskers were prepared by hydrothermal method using $MgSO_4$ in aqueous ammonia. In this work, for the first time, we synthesized a high purity MHSH via ambient pressure. In addition, a high molar ratio of $MgSO_4$ : MgO is an important key to the formation of high purity MHSH. Also, it was possible to prepare whiskers with high aspect ratio using an increasing reaction time in the reaction between the remaining $SO_4^{2-}$ ions and the ${Mg(OH)_6}^{4-}$ fragment, finally producing one-dimensional whiskers.

Adsorption Characteristics of Benzene and MEK on Surface Oxidation Treated Adsorbent -Surface Oxidation by HNO3, H2SO4 and (NH4)2S2O8- (표면산화 처리된 흡착제의 Benzene 및 MEK 흡착 특성 - HNO3, H2SO4 및 (NH4)2S2O8에 의한 표면산화-)

  • Shim, Choon-Hee;Lee, Woo-Keun
    • Journal of Korean Society for Atmospheric Environment
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    • v.22 no.1
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    • pp.25-33
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    • 2006
  • The objective of this research is to improve the adsorption capacity of adsorbent made from MSWI (Municipal Solid Waste Incinerator) fly ash by surface oxidation. Used oxidation agents were $HNO_{3}$, $H_{2}SO_{4}$ and $(NH_{4})_{2}S_{2}O_{8}$. These agents can modify the surface property of an adsorbent such as specific surface area, pore volume, and functional group. The surface structure was studied by BET method with $N_{2}$ adsorption. The acid value and base value were determined by Boehm's method. The adsorption properties were investigated with benzene and MEK (Methylethylketone). According to the results, the specific surface area of the adsorbent was increased from 309.2 $m^{2}$/g to 553.2 $m^{2}$/g by $HNO_{3}$ oxidation. But $H_{2}SO_{4}$ and $(NH_{4})_{2}S_{2}O_{8}$ oxidation was decreased slightly. After Oxidation, surface acid value increased, but base value decreased. FAA-N shows the highest acid value. The content of oxygen increased greatly and oxygen group was created on the adsorbent surface. The surface oxidation improved the adsorbing capacity for MEK. The amount of adsorbing MEK was increased from 189 $m^{2}$/g to 639 $m^{2}$/g by $HNO_{3}$ oxidation.

Monitoring Ground-level SO2 Concentrations Based on a Stacking Ensemble Approach Using Satellite Data and Numerical Models (위성 자료와 수치모델 자료를 활용한 스태킹 앙상블 기반 SO2 지상농도 추정)

  • Choi, Hyunyoung;Kang, Yoojin;Im, Jungho;Shin, Minso;Park, Seohui;Kim, Sang-Min
    • Korean Journal of Remote Sensing
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    • v.36 no.5_3
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    • pp.1053-1066
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    • 2020
  • Sulfur dioxide (SO2) is primarily released through industrial, residential, and transportation activities, and creates secondary air pollutants through chemical reactions in the atmosphere. Long-term exposure to SO2 can result in a negative effect on the human body causing respiratory or cardiovascular disease, which makes the effective and continuous monitoring of SO2 crucial. In South Korea, SO2 monitoring at ground stations has been performed, but this does not provide spatially continuous information of SO2 concentrations. Thus, this research estimated spatially continuous ground-level SO2 concentrations at 1 km resolution over South Korea through the synergistic use of satellite data and numerical models. A stacking ensemble approach, fusing multiple machine learning algorithms at two levels (i.e., base and meta), was adopted for ground-level SO2 estimation using data from January 2015 to April 2019. Random forest and extreme gradient boosting were used as based models and multiple linear regression was adopted for the meta-model. The cross-validation results showed that the meta-model produced the improved performance by 25% compared to the base models, resulting in the correlation coefficient of 0.48 and root-mean-square-error of 0.0032 ppm. In addition, the temporal transferability of the approach was evaluated for one-year data which were not used in the model development. The spatial distribution of ground-level SO2 concentrations based on the proposed model agreed with the general seasonality of SO2 and the temporal patterns of emission sources.

Thermodynamic Evaluation of Sulfate-Roasting Process for the Vanadium Extraction from Korean VTM Ore (국내부존 VTM으로부터 바나듐 회수를 위한 황화배소 공정의 열역학적 평가)

  • Kim, Youngjae;Choi, Kyungsob;Park, Hyunsik;Chung, Kyeong Woo
    • Resources Recycling
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    • v.31 no.2
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    • pp.49-55
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    • 2022
  • In the present study, the thermodynamic evaluation of the sulfate-roasting process was conducted to extract vanadium from the Korean vanadium titano-magnetite ore. The leaching efficiency of vanadium and other impurities was analyzed for varying roasting temperatures and addition of Na2SO4. In the case of sulfate roasting, the roasting temperature was 200 ℃ higher than that previously observed Na2CO3 roasting. However, the higher leaching efficiency of vanadium and lower leaching efficiency of other impurities, such as aluminum and silicon, were observed. The high selectivity for the extraction of vanadium in sulfate roasting would result from the reaction mechanism between SO2 gas and vanadium concentrate.

Microwave-assisted Preparation, Structures, and Photoluminescent Properties of [Ln(NO3)2(H2O)3(L)2](NO3)(H2O) {Ln=Tb, Eu;L=2-(4-pyridylium)ethanesulfonate, (4-pyH)+-CH2CH2-SO3-}

  • Zheng, Zhen Nu;Lee, Soon-W.
    • Bulletin of the Korean Chemical Society
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    • v.32 no.6
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    • pp.1859-1864
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    • 2011
  • Two lanthanide complexes, $[Ln(NO_3)_2(H_2O)_3(L)_2](NO_3)(H_2O)$ {Ln = Eu (1), Tb (2); L = 2-(4-pyridylium)-ethanesulfonate, $(4-pyH)^+-CH_2CH_2-SO_3^-)$}, were prepared from lanthanide nitrate and 4-pyridineethanesulfonic acid in $H_2O$ under microwave-heating conditions. Complexes 1 and 2 are isostructural, and the lanthanide metal in both complexes is coordinated to nine oxygen atoms. The pyridyl nitrogen in the ligand is protonated to give a zwitter ion that possesses an $NH^+$ (pyridyl) positive end and an $SO_3^-$ negative end. All O-H and N-H hydrogen atoms participate in hydrogen bonds to generate a two-dimensional (complex 1) or a three-dimensional network (complex 2). Complex 1 exhibits an intense red emission, whereas complex 2 exhibits an intense green emission in the solid state at room temperature.