• 대한금속재료학회지
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• 제49권12호
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• pp.977-982
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• 2011

Migration and interaction of multi-protons in a zinc-doped barium zirconate (Zn-doped $BaZrO_3$) super cell were investigated using a density functional theory. O ions in the super cell form interconnected octahedrons with Zr or Zn ions positioned in their centers and Ba ions positioned among the eight octahedrons. When one proton was added to the super cell, the energy barrier of 0.80 eV for proton transfer from the first to second nearest O ion sites from the Zn ion reached its highest value. When two protons were added to the super cell, the two protons preferred the first nearest O ions from the Zn ion. The two protons were accommodated by pushing the neighboring Zn ion further away from the center of the octahedron. Energy barriers for proton transfer from the Zn-octahedron to the neighboring Zr-octahedron were spread in the range of 0.36 ~ 1.02 eV.

• Korean Chemical Engineering Research
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• 제55권5호
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• pp.652-659
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• 2017

In the present research, in order to predict activity coefficient of inorganic ions in electrolyte solution of a petroleum system, we studied 13 components in the electrolyte solution, including $H_2O$, $CO_2$ (aq), $H^+$, $Na^+$, $Ba^{2+}$, $Ca^{2+}$, $Sr^{2+}$, $Mg^{2+}$, $SO_4$, $CO_3$, $OH^-$, $Cl^-$, and $HCO_3$. To predict the activity coefficient of the components of the petroleum system (a solid/liquid equilibrium system), activity coefficient model of Extended UNIQUAC was studied, along with its adjustable parameters optimized based on a genetic algorithm. The total calculated error associated with optimizing the adjustable parameters of Extended UNIQUAC model considering the 13 components under study at three temperature levels (298.15, 323.15, and 373.15 K) using the genetic algorithm is found to be 0.07.

• Nano
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• 제13권10호
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• pp.1850116.1-1850116.14
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• 2018

In this study, we report the mercury ions ($Hg^{2+}$) mediated phosphorus-containing carbon dots (PCDs) as a selective "off-on" fluorescence probe for glutathione (GSH), cysteine (Cys) and homocysteine (Hcys). PCDs obtained by hydrothermal reaction are sensitive to $Hg^{2+}$ ions and its fluorescence can be significantly quenched owing to the electron transfer from the lowest unoccupied molecular orbital (LUMO) of PCDs to $Hg^{2+}$. Interestingly, the weak fluorescence of $Hg^{2+}$-mediated PCDs could be gradually recovered with the addition of GSH, Cys and Hcys. This can be attributed to the formation of $Hg^{2+}-S$ complex due to the super affinity of $Hg^{2+}$-sulfydryl bond. The formation of $Hg^{2+}-S$ complex extremely reduces the oxidation ability of $Hg^{2+}$ that inhibits the electron transfer from LUMO of PCDs to $Hg^{2+}$ and re-opens the native electron transition from LUMO to the highest occupied molecular orbital (HOMO) of PCDs. Thus, the green fluorescence of PCDs is switched on. Furthermore, the present $Hg^{2+}$-mediated PCDs assay exhibits a high selectivity for GSH, Cys and Hcy and has been successfully used to detect the total biothiols content in human urine samples.

• Bulletin of the Korean Chemical Society
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• 제15권3호
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• pp.256-260
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• 1994

Perovskite type oxides of the $Sr_xHo_{1-x}FeO_{3-y}$ system with compositions of x=0.00, 0.25, 0.50, 0.75, and 1.00 have been prepared at 1200$^{\circ}$C in air. X-ray powder diffraction assigns the compositions with x=0.00 and 0.25 to the orthorhombic crystal system and those with x=0.50, 0.75, and 1.00 to the cubic one. The unit cell volumes of solid solutions increase with x in the system. Nonstoichiometric chemical formulas were determined by Mohr salt titration. The mole ratio of $Fe^{4+}$ ions to total iron ions and the concentration of oxygen ion vacancies increase with x. Mossbauer spectra for the compositions of x= 0.00, 0.25, and 0.50 show six lines indicating the presence of $Fe^{3+}$ ions in the octahedral site. However, the presence of $Fe^{4+}$ ions may also be detected in the spectra for the compositions with x=0.25 and x=0.50. In the compositions with x=0.75 and 1.00, single line patterns show also the mixed valence state of $Fe^{3+}$ and $Fe^{4+}$ ions. The electrical conductivity in the temperature range of -100$^{\circ}$C to 100$^{\circ}$C under atmospheric air pressure increases sharply with x but the activation energy decreases with the mole ratio of $Fe^{4+}$ ion. The conduction mechanism of the perovskite system seems to be hopping of the conduction electrons between the mixed valence iron ions.

• 공업화학
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• 제27권6호
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• pp.633-638
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• 2016

본 연구에서는 상용화된 양이온교환수지, 음이온교환수지, 혼합이온교환수지 각각 3종을 이용하여 Cs과 I 등의 방사성이온을 포함하고 있는 오염수 중 방사성 이온을 분리하는 연구를 하였다. 실험은 상온에서 회분식으로 진행하였으며, 이온교환수지의 양을 달리하여 각각의 이온교환수지에 대한 Cs와 I의 제염성능을 비교하였다. 이온크로마토그라피 기기로 농도분석을 한 결과, D사의 이온교환수지의 대체적으로 이온교환능력이 높은 결과 값을 가졌으며, 공통적으로 이온교환수지의 양이 적을 때, 이온교환수지 질량 대비 제염성능이 높은 것을 알 수 있었다. D사의 양이온교환수지의 질량이 적을 때, Cs 이온에 대한 이온교환용량은 0.199 meq/g, 음이온교환수지의 I 이온에 대한 이온교환용량은 0.344 meq/g의 결과 값을 확인할 수 있었으며, 혼합이온수지를 사용했을 때에는 I 이온에 대한 이온교환용량이 0.33 meq/g으로, D사의 이온교환수지가 다른 이온교환수지에 비해 특히 I에 대한 이온교환능력이 높은 것을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제22권1호
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• pp.30-36
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• 2001

The crystal structures of fully dehydrated $Pd^{2+}$ - and $TI^{+}$ -exchanged zeolite X, $Pd_{18}TI_{56}Si_{100}Al_{92}O_{384}(Pd_{18}TI_{50-}X$, a = $24.935(4)\AA$ and $Pd_{21}TI_{50}Si_{100}Al_{92}O_{384}(Pd_{21}TI_{50-}X$ a = $24.914(4)\AA)$, have been determined by single-crystal X-ray diffraction methods in the cubic space group Fd3 at $21(1)^{\circ}C.$ The crystals were prepared using an exchange solution that had a $Pd(NH_3)_4Cl_2\;:TINO_3$ mole ratio of 50 : 1 and 200 : 1, respectively, with a total concentration of 0.05M for 4 days. After dehydration at $360^{\circ}C$ and 2 ${\times}$$10^{-6}$ Torr in flowing oxygen for 2 days, the crystals were evacuated at $21(1)^{\circ}C$ for 2 hours. They were refined to the final error indices $R_1$ = 0.045 and $R_2$ = 0.038 with 344 reflections for $Pd_{18}Tl_{56-}X$, and $R_1$ = 0.043 and $R_2$ = 0.045 with 280 reflections for $Pd_{21}Tl_{50-}X$; I > $3\sigma(I).$ In the structure of dehydrated $Pd_{18}Tl_{56-}X$, eighteen $Pd^{2+}$ ions and fourteen $TI^{+}$ ions are located at site I'. About twenty-seven $TI^{+}$ ions occupy site II recessed $1.74\AA$ into a supercage from the plane of three oxygens. The remaining fifteen $TI^{+}$ ions are distributed over two non-equivalent III' sites, with occupancies of 11 and 4, respectively. In the structure of $Pd_{21}Tl_{50-}X$, twenty $Pd^{2+}$ and ten $TI^{+}$ ions occupy site I', and one $Pd^{2+}$ ion is at site I. About twenty-three $TI^{+}$ ions occupy site II, and the remaining seventeen $TI^{+}$ ions are distributed over two different III' sites. $Pd^{2+}$ ions show a limit of exchange (ca. 39% and 46%), though their concentration of exchange was much higher than that of $TI^{+}$ ions. $Pd^{2+}$ ions tend to occupy site I', where they fit the double six-ring plane as nearly ideal trigonal planar. $TI^{+}$ ions fill the remaining I' sites, then occupy site II and two different III' sites. The two crystal structures show that approximately two and one-half I' sites per sodalite cage may be occupied by $Pd^{2+}$ ions. The remaining I' sites are occupied by $TI^{+}$ ions with Tl-O bond distance that is shorter than the sum of their ionic radii. The electrostatic repulsion between two large $TI^{+}$ ions and between $TI^{+}$ and $Pd^{2+}$ ions in the same $\beta-cage$ pushes each other to the charged six-ring planes. It causes the Tl-O bond to have some covalent character. However, $TI^{+}$ ions at site II form ionic bonds with three oxygens because the super-cage has the available space to obtain the reliable ionic bonds.

• Korean Chemical Engineering Research
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• 제55권5호
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• pp.685-689
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• 2017

We studied the removal of zinc ions from synthetic brackish water by an adsorption method using natural Algerian Bentonite (NAB). The effect of the main physico chemical parameters-contact time, pH, temperature, ionic strength, clay weight and initial metal ion concentrations on the removal of $Zn^{+2}$-were investigated. The results showed that equilibrium was attained within 10 min of stirring time. The retention capacity of $Zn^{+2}$ increased with the increase of pH, the adsorbent dose and ionic strength. A modelization study showed that the adsorption follows Langmuir isotherm, while its kinetics was pseudo-second-order. Based on the results, it was concluded that NAB, which is natural and available, could be used as an alternative for the removal of zinc from saline aqueous solutions.

• 대한화학회지
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• 제21권1호
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• pp.60-66
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• 1977

m-Phenylenediamine(以下 MPD로 略함)과 resorcinol(以下 RES로 略함)을 몰比를 달리하면서 포름알데히드와 酸化觸媒 존재하에서 反應시켜 生成되는 附加共縮合型 樹脂를 流動파라핀을 사용하여 서스펜젼重合시켜 60∼80 mesh의 粒狀重合體를 合成하고 이를 精製한후 5, 10, 15, 20, $25{\%}$의 水酸化 나트륨 水溶液으로 처리한후, 原樹脂와 이들 알칼리 處理樹脂의 金屬이온들에 대한 吸着性을 檢討하였다. $Cd^{2+}$이온에 대한 흡착성은 原樹脂보다 水酸化나트륨水溶液을 처리한 경우 현저히 吸着性은 向上되지만 MPD : RES의 몰比 가 增加함에 따라 原樹脂의 경우와는 달리 減少하는 경향을 나타내며 $Pb^{2+}와\;Al^{3+}$이온들은 알칼리처리로 吸着能增加와 더불어 MPD : RES의 몰比가 2 : 1에서 最大値를 나타내며 $Ca^{2+}$이온의 경우는 MPD : RES의 몰比가 1 : 1에서 최대치를 나타내고 있다. $Mg^{2+}과\;Co^{2+}$이온들은 거의 類似한 傾向을 나타내어 MPD : RES의 몰比增加와 더불어 吸着能은 減少하는 傾向을 나타낸다. $Hg^{2+}$이온의 경우는 特異하며 MPD : RES의 몰比가 減少함에 따라 吸着能은 현저히 增加하는 경향을 나타내어 窒素含宥킬레이트와의 結合性이 强한 一般性과 잘 一致하고 있다. 이 系의 樹脂들은 輕金屬 이온(例 $Ca^{2+},\;Mg^{2+}$) 들보다 重金屬이온(例 $Cd^{2+},\;Hg^{2+}$)들에 對한 吸着力이 현저히 優秀하다.

• Membrane and Water Treatment
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• 제13권4호
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• pp.201-208
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• 2022

Emulsion Liquid Membrane (ELM) is a prominent technique for the separation of heavy metal ions from wastewater due to the fast extraction and is a single-stage operation of stripping-extraction. The selection of the components (Surfactant and Carrier) of ELM is a very significant step for its preparation. In the ELM technique, the primary water- in-oil (W/O) emulsion is emulsified in water to produce water-in-oil-in-water (W/O/W) emulsion. The water in oil emulsion was prepared by mixing the membrane phase and internal phase. To prepare the membrane phase, the extractant D2EHPA (di-2-ethylhexylphosphoric acid) was used as a mobile carrier, Span-80 as a surfactant, and Paraffin as a diluent. Moreover, the internal (receiving) phase was prepared by dissolving sulphuric acid in water. Di-(2- ethylhexyl) phosphoric acid such as surfactant concentration, carrier concentration, sulphuric acid concentration in the receiving (internal) phase, agitation time (emulsion phase and feed phase), the volume ratio of the membrane phase to the receiving phase, the volume ratio of the external feed phase to the primary water-in-oil emulsion and pH of feed were studied on the percentage extraction of metal ions at 20℃. The results show that it is possible to remove 78% for As(V), 98% for Cd(II), and 99% for Pb(II). Emulsion Liquid Membrane (ELM) is a well-known technique for separating heavy metal ions from wastewater due to the fast extraction and is a single-stage operation of stripping-extraction. The selection of ELM components (Surfactant and Carrier) is a very significant step in its preparation. In the ELM technique, the primary water-in-oil (W/O) emulsion is emulsified to produce water-in-oil-in-water (W/O/W) emulsion. The water in the oil emulsion was prepared by mixing the membrane and internal phases. The extractant D2EHPA (di-2-ethylhexylphosphoric acid) was used as a mobile carrier, Span-80 as a surfactant, and Paraffin as a diluent. Moreover, the internal (receiving) phase was prepared by dissolving sulphuric acid in water. Di-(2-ethylhexyl) phosphoric acid such as surfactant concentration, carrier concentration, sulphuric acid concentration in the receiving (internal) phase, agitation time (emulsion phase and feed phase), the volume ratio of the membrane phase to the receiving phase, the volume ratio of the external feed phase to the primary water-in-oil emulsion and pH of feed were studied on the percentage extraction of metal ions at 20℃. The results show that it is possible to remove 78% for As(V), 98% for Cd(II), and 99% for Pb(II).

• 대한화학회지
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• 제42권2호
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• pp.197-202
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• 1998

1-(2-Pyridylazo)-2-Naphthol (PAN)은 많은 금속이온들과 착색된 착물을 형성함으로 분광시약 또는 금속지시약으로 널리 사용된다. 본 연구는 PAN을 이동상에 첨가하여 Cu(II), Ni(II) , Zn(II), Co(II) , 및 Fe(III)이온들과 착물을 형성시켜 역상 액체크로마토그래피법으로 분리하였다. 이들 금속착물들은 570nm에서 분광광도 검출기로 검출되었고, 이들 금속이온의 머무름을 조사하기 위하여 이동상의 pH, 이온세기 및 유기용매 조성의 변화에 따른 크로마토그램과 용량인자를 측정하였다. 이상의 실험결과에서 얻은 최적조건하에서 금속이온을 분리한 결과 좋은 크로마토그램을 얻었으며, 검출한계(S/N)도 ppb단위까지 검출이 가능함을 알 수 있었다.