• Title/Summary/Keyword: Water chemistry

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Density Functional Theory for Calculating the OH Stretching Frequency of Water Molecules

  • Jeon, Kiyoung;Yang, Mino
    • Journal of the Korean Chemical Society
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    • v.60 no.6
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    • pp.410-414
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    • 2016
  • The anharmonic frequency of a local OH stretching mode of a water monomer and dimer was calculated using various levels of density functional theory. The quantum chemical potential energy curves as a function of the OH bond distance were calculated, and they were fitted with the Morse potential function to analytically obtain the fundamental transition frequency. By comparing those values with the frequencies similarly calculated using an ab initio quantum chemical method, the coupled cluster theory including both single and double excitations with the perturbative inclusion of triple excitation in the complete basis limit, the accuracy of various density functional methods in the calculation of anharmonic vibration frequency of water molecules was assessed. For a water monomer, X3LYP and B3LYP methods give the best accuracy, whereas for a water dimer, B972, LCBLYP, ${\omega}B97X$, ${\omega}B97$ methods show the best performance.

Antioxidant Properties of Water Extract from Acorn

  • Yin, Yu;Heo, Seong-Il;Jung, Mee-Jung;Wang, Myeong-Hyeon
    • Journal of Applied Biological Chemistry
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    • v.50 no.2
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    • pp.70-73
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    • 2007
  • Antioxidant and anti-diabetic activities of acorn were evaluated by its potential for scavenging stable DPPH free radical, inhibition of lipid peroxidation, reducing power, and inhibiton of ${\alpha}-glucosidase\;and\;{\alpha}-amylase$. The water extract of acorn exhibited strong antioxidant and antidiabetic related activities in the tested model systems. Solvent fractionation of the water extract revealed that the water fraction and the EtOAc fraction had strong antioxidant activity, and inhibitory activity on ${\alpha}-glucosidase\;and\;{\alpha}-amylase$. The water fraction exhibited higher DPPH radical scavenging activity ($EC_{50}=7.19{\mu}g/mL$) than that of ${\alpha}-tocopherol\;(EC_{50}=7.59{\mu}g/mL)$. It is considered that water extract of acorn has the potential for natural antioxidant and anti-diabetic products.

Determination of the Chemical Constituents to Affect the Health and Taste in Bottled Drinking Waters (먹는샘물 중의 건강과 맛에 영향을 미치는 화학성분의 분석)

  • Lee, Nam-Rae;Kim, Young-Man;Choi, Beom-Suk
    • Analytical Science and Technology
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    • v.10 no.6
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    • pp.459-467
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    • 1997
  • Due to the growing demand for bottled mineral waters, a study was undertaken to determine the quality of the twenty six brands of domestic and imported drinking waters. The quality of water was evaluated by analyzing the twenty four elements including minerals, essential and/or toxic trace elements, and the analytical items to affect the taste of water. The contribution of drinking water to the mineral nutrition of human was calculated in order to investigate the health effect of drinking water. The taste of water was evaluated in terms of minerals, anions, TDS, alkalinity, hardness and pH.

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A Statistical Termodynamic Study of Phase Equilibria in Microemulsions

  • Kyung-Sup Yoo;Hyungsuk Park
    • Bulletin of the Korean Chemical Society
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    • v.12 no.3
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    • pp.334-342
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    • 1991
  • To investigate the phase equilibria and structural properties of microemulsions, we study a simple phenomenological model on the basis of the cubic lattice cell with which the oil- and water-filled cells are connected one another, respectively. The surfactant is assumed to be insoluble in both oil and water, and to be adsorbed at the oil-water interface. The Schulman condition, according to which the lateral pressure of the surfactant layer is compensated by the oil-water interfacial tension, is found to hold to good approximation in the middle-phase microemulsion. Our results show that the oil- and water-filled domains in that microemulsion are about 50-150 $\AA$ across, and depend sensitively on the curvature parameters. The phase diagram is not symmetric in this model. It may be asymmetrized intrinsically by non-equivalency of oil and water. The two- and tree-phase equilibria including critical points and critical endpoints are found.

Recent Advances in Catalyst Materials for PEM Water Electrolysis

  • Paula Marielle Ababao;Ilwhan Oh
    • Journal of the Korean Electrochemical Society
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    • v.26 no.2
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    • pp.19-34
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    • 2023
  • Due to the intermittency of renewable energy sources, a need to store and transport energy will increase. Hydrogen production through water electrolysis will provide an excellent way to supplement the intermittency of renewable energy sources. While alkaline water electrolysis is currently the most mature technology, it has drawbacks of low current density, large footprint, gas crossover, etc. The PEM water electrolysis has potential to replace the alkaline electrolysis. However, expensive catalyst material used in the PEM electrolysis has been the bottleneck of widespread use. In this review, we have reviewed recent efforts to reduce catalyst loading in PEM water electrolysis. In core-shell nanostructures, the precious metal catalyst forms a shell while heteroatoms form a core. In this way, the catalyst loading can be significantly reduced while maintaining the catalytic activity. In another approach, a corrosion-resistant support is utilized, which provides a stable platform to impregnate precious metal catalyst.

Assessing the Dehydration Pervaporation Performance for Purification of Industrially Significant 1, 2 Hexanediol/Water Mixtures Using Crosslinked PVA Membrane (가교된 PVA 분리막을 이용한 1, 2 hexanediol/water 혼합물의 투과증발 탈수 특성 연구)

  • Shivshankar Chaudhari;Se Wook Jo;Min Young Shon
    • Membrane Journal
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    • v.33 no.6
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    • pp.369-376
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    • 2023
  • In this study, the alternative to the energy-intensive conventional vacuum distillation process, an eco-friendly and energy-efficient pervaporation separation was employed in 1,2 hexane diol/water (HDO/water) mixture. The crosslinked PVA-glutaraldehyde was coated inside the alumina hollow fiber membrane (Al-HF). In the HDO/IPA pervaporation separation, optimization of the membrane concerning PVA/GA ratio, curing temperature, and pervaporation operating condition were performed. In the long-term stability test, the sustainable pervaporation separation performance giving flux in the range of 1.90~2.16 kg/m2h, and water content in permeate was higher than 99.5% (separation factor = 68) was obtained from the PVA/GA (molar ratio = 0.08, curing temperature = 80℃) coated Al-HF membrane from HDO/water (25/75, w/w, %) mixture at 40℃. Therefore, this work provides potential and inspiration for PVA-based membranes to mitigate excessive energy requirements in HDO/water separation by pervaporation.

Aqueous Electrolytes Based Dye-sensitized Solar Cells using I-/I3- Redox Couple to Achieve ≥ 4% Power Conversion Efficiency

  • Choi, Hyeju;Han, Jinjoo;Kang, Moon-Sung;Song, Kihyung;Ko, Jaejung
    • Bulletin of the Korean Chemical Society
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    • v.35 no.5
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    • pp.1433-1439
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    • 2014
  • We report on the influence of water as an electrolyte on the photovoltaic performances. The photovoltaic performance was shown to be quite sensitive to the substituent on the donor group. An optimized efficiency of 4.41% in the presence of 100% water content using $I^-/I{_3}^-$ redox couple was obtained using the D21L6 organic dye.