• Journal of the Korean Chemical Society
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• v.35 no.5
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• pp.443-451
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• 1991

The solvation numbers of some ions in water and of KCl in mixed solvent systems were measured using the conductometric method. Stoke's radii of ions in solution were calibrated by the Nightingale method and the solvation numbers of ions in mixed solvents were deduced by simple assumptions. The deduced solvation numbers of each solvent reasonably go with its selective properties of solvation. From the isosolvation point of ions, the selective properties of ionic solvation were discussed.

• Journal of the Korean Chemical Society
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• v.36 no.6
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• pp.796-801
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• 1992

An empirical Lewis basicity, DN, for eight mixed methanol solvents has been measured by the solvatochromic behavior of the [Cu(tmen)(acac)]$CIO_4$. The change of DN in mixed methanol solvents is not correlated with composition of the mixtures and divided into three groups: (1) dipolar aprotic solvents contribute mainly to the solvation of solute (MeOH-DMSO, MeOH-PY, MeOH-DMF), (2) two components of mixture contribute equally to the solvation of solute (MeOH-MeCN, MeOH-dioxane, MeOH-AC) and (3) methanol contributes entirely to the solvation of solute (MeOH-DCE, MeOH-TCE). The relationship between DN and Kamlet-Taft's $B_{KT}$ for mixed methanol solvents was found to agree well. These DN values also were a useful factor to analysis of reactivity for mixed methanol solvents.

• Journal of the Korean Chemical Society
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• v.28 no.4
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• pp.210-216
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• 1984

Solvatochromic comparison methods were applied to determine Taft's solvent parameters, ${\pi}^{\ast}$(solvent polarity-polarizability), ${\alpha}$(solvent hydrogen bond donor acidity) and ${\beta}$ (solvent hydrogen bond acceptor basicity) for MeOH-MeCN solvent mixtures. Swain's solvent parameters A(anion solvation scale) and B(cation solvation scale) were also determined by least square fitting of kinetic data in the same binary solvent mixtures. It was found that: (i)${\beta}$ depends on the basicity of the solvent and increases with the MeOH content owing to the increase in polymeric structure of methanol; (ii) ${\pi}^{\ast}$depends on the dipole moment of the solvent and increases with the MeCN content of the solvent; (iii) ${\alpha}$ increases rapidly with the MeOH content as the hydrogen bond donor acidity of the solvent mixtures increases. Taft's reaction constants a and s and Swain's reaction constants a and b were determined for the reactions reported from our laboratory previously using solvent parameters determined in this work. No meaningful inter-relationship was found between the two set of reaction parameters, but a good linear correlation was found between the ratios a/s and a/b. Solvent effect on the reaction mechanism, substituent effect and leaving group ability were examined in the light of these reaction constants ratios.

• Journal of Adhesion and Interface
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• v.5 no.4
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• pp.17-23
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• 2004

In this study, we prepared the polycarbonates with various molecular weights by melt polymerization and investigated the crystallization by solvent induced crystallization. Effects of the types and compositions of solvents, crystallizing temperatures and molecular weights on crystallinity and melt temperatures of polycarbonates were evaluated by DSC, XRD and SEM. In case of low molecular weight polycarbonates and high crystallization temperature, the crystallinity of the polycarbonate was increased. As the increase of the crystallization temperature and the solution concentration, relatively uniform crystalline structures were obtained. Also, by treating with mixed solvents, the control of desired surface areas and crystallinity could be possible.

• Korean Chemical Engineering Research
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• v.58 no.1
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• pp.92-97
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• 2020

In this study, the solubilities of a pharmaceutical compound, nifedipine, in three mixed solvents were determined. In addition, the nifedipine, that was dissolved in solvents (acetone, DMF, methylene chloride), was recrystallized using antisolvents (water, hexane, carbon dioxide) The external shape, size, and melting point of the crystallized nifedipine were measured. As the mixed solvents, acetone+water, DMF+water, and methylene chloride+hexane were used, and the solubility of nifedipine decreased with increasing antisolvent concentrations in the mixtures. In case of acetone+water, the solubility maximum was observed due to the density anomaly of the mixture, and this phenomenon was not observed in other systems. The crystallized nifedipine particles exhibited the bladed, equant, and prismatic habits, and the particles size was significantly reduced compared to the raw material. The average particle size of raw nifedipine was 337 ㎛, and the size of crystallized particles was in the range of 11.6~69.8 ㎛. All the crystallized nifedipine particles had the same thermal behavior and this result was not influenced by the change of solvent and antisolvent.

• Journal of the Korean Chemical Society
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• v.24 no.6
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• pp.444-451
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• 1980

In order to further elucidate the process of electron solvation in liquids, the medium effect, as the difference between the free energy of $H^+$ in aqueous and non-aqueous states (${\Delta}{\Delta}G_0$), of THF-water mixtures has been investigated. (${\Delta}{\Delta}G_0$) were determined by electromotive force masurements of the cell Pt$H_2Q$, Q, HCI, THF, $H_2O$|KC1 | $Hg_2Cl_2$|Hg(Pt), where $H_2Q$ and Q are hydroquinone and quinone respectively. The effect of dielectric constant on the difference of free energy and the absorption energy of solvated electrons have been studied. For the consideration of these effect the polymerization of water in THF has been studied. Near infrared spectrum of O-H stetching energy has been used to measure the extent of water aggregates. The expermental results indicate that at least in some composition of binary mixtures the electrons or other ions are solvated preferentially with one component of solvents.

• Journal of the Korean Chemical Society
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• v.27 no.3
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• pp.178-182
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• 1983

The conductances of sodium, potassium, ammonium, tetramethylammonium, and tetraethylammonium iodides, picrates(Pic) of sodium and potassium, and tetrabutylammonium tetraphenyl-boride have been measured in ethylene carbonate-acetone mixtures at $25{\circ}C$. The limiting equivalent conductances of the electolytes were computed by Fuoss-Kraus equation and the order was $(C_4H_9)_4NB(ph)_4 at any composition of the mixtures. The dissociation constants of the salts showed that the mixtures are good ionizing solvents for the salts. The order of limiting ionic equivalent conductance, $Na^+, is consistent with exactly the reverse order found for solvation number. Effective solvated radii calibrated by the Nightingale method showed that picrate ion seems to be unsolvated and that iodide ion seems to be solvated to some extent in the mixtures.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.120-125
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• 2016

용매화 된 이온들간의 상호작용은 화학을 비롯한 여러 분야에서 중요하게 다뤄지고 있다. 계산화학에 있어 다양한 용매에 용매화 된 이온들간의 상호작용은 분자동력학 시뮬레이션(MD)을 이용한 PMF 계산을 통해 많이 연구되어 왔는데, 본 그룹에서는 물을 표현할 수 있는 다양한 모델과 Salt solution 하에 Na+ 이온과 Cl- 이온 사이 상호작용을 PMF 계산을 통해 알아보았다. 첫 번째로 Polarizable water model인 Tip4p-fq를 사용한 PMF 계산 결과는 아직 진행 중에 있으며 결과적으로는 기본적으로 CHARMM water force field에서 제공해주는 Tip3p 모델 및 양자계산 방법 중 하나인 Ab initio를 이용한 결과와 비교, 분석 할 예정이다. 두 번째로 1M/2M/5M Salt solution의 서로 다른 농도를 사용하여 시뮬레이션 한 결과 1M과 2M에서는 물 속에서 시뮬레이션 한 결과와 큰 차이가 없었으나 농도가 짙은 5M 용매 내에선 $Na^+$이온과 $Cl^-$이온 사이 거리가 멀어질수록 주변 Salt에 영향을 받는 것을 확인 할 수 있었다. 결론적으로 본 연구를 진행함으로써 우리는 서로 다른 전하를 갖는 이온 사이 상호작용에 대한 이해를 더 높일 수 있었다.

• Journal of the Korean Chemical Society
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• v.39 no.8
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• pp.589-597
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• 1995

In water-ethanol systems, the limiting equivalent conductances of electrolytes were obtained using conductometric method. Using TATB method, the limiting equivalent ionic conductances of Li+, Na+, K+, Cl-, and Br- ions were also obtained. The effective radii of corresponding ions were determined using Nightingale method. From the volume of the solvation shell, the four solvation numbers were suggested. The reasonable solvation numbers (hH2O+hO) were estimated by comparing the values obtained by from the various suggested methods. The isosolvation point of ion in water-ethanol estimated was found to be larger than that of in water-methanol. This result agree with ET (solvent polarity) values of solvents. From the reasonable solvation numbers of ions in water-ethanol, the selective solvents of corresponding ions in water-ethanol were obtained.

• Journal of the Korean Chemical Society
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• v.30 no.3
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• pp.265-272
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• 1986

Kinetic studies for the methanolysis of tert-butyl halides (t-BuCl, t-BuBr, t-BuI) were carried out in MeOH-1,1,2,2-tetrachloroethane mixtures. The solvatochromic comparison method was used with six indicators to analyze solvent effects on the ionizations of tert-butyl halides. It was shown that the cooperative effect of solvent polarity-polarizability was the most important factor influenced on the methanolysis rates of tert-butyl halides, but the electrophilic assistance for halide leaving group and the nucleophilic assistance for tert-butylium ion were considerably influential, too. And it was found that the electrophilic assistance caused by hydrogen bonding and the nucleophilic assistance for carbon center were stronger for more basic leaving group ($I^-) and more polarizable leaving group(t-BuCl