• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.1059-1062
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• 2008

• Bulletin of the Korean Chemical Society
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• 제23권3호
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• pp.459-468
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• 2002

Literature data measured by the author have been processed to report on the effect of solute structure on gas liquid partition coefficients of eleven normal, branched and cyclic alkanes ranging in carbon number from five to nine in sixty nine low molecular weight liquids. The alkane solutes are n-pentane(p), n-hexane(hx), n-heptane(hp), n-octane(o), n-nonane(n), 2-methylpentane(mp), 2,5-dimethylpentane(dp), 2,5-dimethylhexane(dh), 2,3,4-trimethylpentane(tp), cyclohexane(ch), and ethylcyclohexane(ec). The solvent set encompasses most of those studied by Rohrschneider as well as three homologous series of solvents (n-alkanes, 1-alcohols and 1-nitriles) and several perfluorinated alkanes and highly fluorinated alcohols. An excellent linear relationship was observed between lnK and the carbon number of n-alkanes. The effective carbon numbers of branched and cyclic alkanes were determined in a similar fashion to the method of Kovats index. We found that the logarithm of solute vapor pressure multiplied by solute molar volume was a perfect descriptor for the linear relationship with the median effective carbon number.

• Bulletin of the Korean Chemical Society
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• 제24권11호
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• pp.1708-1710
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• 2003

• Bulletin of the Korean Chemical Society
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• 제29권7호
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• pp.1409-1411
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• 2008

• Bulletin of the Korean Chemical Society
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• 제18권5호
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• pp.501-509
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• 1997

In recent papers[Bull. Kor. Chem. Soc. 1996, 17, 735; ibid 1997, 18, 478] we reported results of molecular dynamics (MD) simulations for the thermodynamic, structural, and dynamic properties of liquid normal alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the corresponding properties of liquid branched-chain alkanes using the same models. The thermodynamic property reflects that the intermolecular interactions become weaker as the shape of the molecule tends to approach that of a sphere and the surface area decreases with branching. Not like observed in the straight-chain alkanes, the structural properties of model Ⅲ from the site-site radial distribution function, the distribution functions of the average end-to-end distance and the root-mean-squared radii of gyration are not much different from those of models Ⅰ and Ⅱ. The branching effect on the self diffusion of liquid alkanes is well predicted from our MD simulation results but not on the viscosity and thermal conductivity.

• 한국염색가공학회지
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• 제10권1호
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• pp.25-32
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• 1998

In the prior study, we found that the dye uptakes of C. I. Disperse Violet 1 on PET in hexane and cyclohexane were higher than those in the other solvents. Therefore, in this study, the dye uptakes and the partition coefficients in alkanes having different number of carbon atoms were obtained and their relationship to the solubilities of the dye in alkanes was also investigated. As the number of carbon atoms of alkanes increases, solubility of the dye increases but the dye uptake decreases. This is due to the fact that the hydrophobicity of alkanes become relatively strong as increasing the number of carbon atoms. It was also found that the dye uptakes in iso-alkanes were larger than those in normal alkanes. This is because that the branched alkanes(iso-alkanes), judging from the tendency of lowering solubility and increasing dye uptake as decreasing the number of carbon atoms of alkanes, behave like the alkanes with less number of carbon atoms rather than the alkanes with the same number of carbon atoms. The logarithmic plot of the dye uptakes vs. the solubilities of the dye showed that the dye uptakes are linearly and inversely proportional to the solubilities. This is in good accordance with the results of the prior study. The heat of dyeing was also calculated from the equilibrium adsorptions at various temperatures. It seemed that the dyeings of PET by C. I. Disperse Violet 1 in nonane, decane, iso-pentane and iso-octane were rather endothermic processes. Dyeing rates in alkanes were somewhat delayed unlike general appearances in solvent dyeing.

• Bulletin of the Korean Chemical Society
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• 제18권5호
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• pp.478-484
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• 1997

In a recent paper[Bull. Kor. Chem. Soc. 17, 735 (1996)] we reported results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. In the present paper we present results of MD simulations for the dynamic properties of liquid n-alkanes using the same models. The agreement of two self-diffusion coefficients of liquid n-alkanes calculated from the mean square displacements (MSD) via the Einstein equation and the velocity auto-correlation (VAC) functions via the Green-Kubo relation is excellent. The viscosities of n-butane to n-nonane calculated from the stress auto-correlation (SAC) functions and the thermal conductivities of n-pentane to n-decane calculated from the heat-flux auto-correlation (HFAC) functions via the Green-Kubo relations are smaller than the experimental values by approximately a factor of 2 and 4, respectively.

• 한국환경보건학회지
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• 제28권5호
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• pp.35-41
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• 2002

This study was conducted to evaluate the effect of initial concentration on pilot-scale composting of diesel-con-laminated soil. Sandy soi] was used in this study. Target contaminant, diesel oil, was spiked. at about 10,000, 25,000, and 50,000 mg TPH/kg of dry roil. Mit ratio of soil to sludge was 1:0.5 as wet weight basis. Removal efficiencies for initial concentrations of 12,966,23,894 and 51,042 mg TPH/kg were 90, 93 and 54％, respectively, during 33 days of composting. Normal alkanes in TPH ranged from 15 to 22％ in initial soils. Volatilization of individual normal alkane in 1,999 mg n-alkanes/kgwas completed within 4 days, while n-alkane compounds of Cl1-Cl4 in 5,270 and 9,836 mg n-alkanes/kg were volatilized continuously during 33 days of composing operation. The first order degradation rate con-stants for 12,966, 23,894, and 51,042 mg TPH/kg were 0.058, 0.076, and 0.022/day, and those for 1,997 5,270, and 9,836 mg n-alkanes/kg were 0.093, 0.100, and 0.019/day, respectively. Considering TPH removal rate, $CO_2$porduction rate, and dehydrogenase activity, the concentration of 51,042 mg TPH/kg inhibited biodegradation of diesel-composting.

• Bulletin of the Korean Chemical Society
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• 제17권8호
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• pp.735-744
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• 1996

We present results of molecular dynamic (MD) simulations for the thermodynamic and structural properties of liquid n-alkanes, from n-butane to n-heptadecane, using three different models Ⅰ-Ⅲ. Two of the three classes of models are collapsed atomic models while the third class is an atomistically detailed model. Model Ⅰ is the original Ryckaert and Bellemans' collapsed atomic model [Discuss. Faraday Soc. 1978, 66, 95] and model Ⅱ is the expanded collapsed model which includes C-C bond stretching and C-C-C bond angle bending potentials in addition to Lennard-Jones and torsional potentials of model Ⅰ. In model Ⅲ all the carbon and hydrogen atoms in the monomeric units are represented explicitly for the alkane molecules. Excellent agreement of the results of our MD simulations of model Ⅰ for n-butane with those of Edberg et al.[J. Chem. Phys. 1986, 84, 6933], who used a different algorithm confirms the validity of our algorithms for MD simulations of model Ⅱ for 14 liquid n-alkanes and of models Ⅰ and Ⅲ for liquid n-butane, n-decane, and n-heptadecane. The thermodynamic and structural properties of models Ⅰ and Ⅱ are very similar to each other and the thermodynamic properties of model Ⅲ for the three n-alkanes are not much different from those of models Ⅰ and Ⅱ. However, the structural properties of model Ⅲ are very different from those of models Ⅰ and Ⅱ as observed by comparing the radial distribution functions, the average end-to-end distances and the root-mean-squared radii of gyrations.

• Bulletin of the Korean Chemical Society
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• 제24권8호
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• pp.1207-1210
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• 2003

The effect of solvent structure on the slope in the plot of ln K vs. solute carbon number was examined. It was found that the free energy of methylene group transfer from the gas phase into a solvent was always negative and that the absolute magnitude of interaction free energy between the methylene group and the solvent was always larger than the absolute magnitude of cavity formation free energy of the methylene group in the solvent. Thus, the slope in the plot of ln K vs. solute carbon number was always positive and its value decreases with increase of solvent polarity since the cavity formation energy of the CH₂ unit increases with increase of solvent polarity while the dispersive interaction energy of the CH₂ unit is virtually invariant. We also examined the effect of sequential addition of CH₂ unit to a solvent molecule upon ln K for three homologous series of solvents: n-alkanes, n-alcohols, and n-nitriles. Characteristic trends in the plots of ln K vs. solvent carbon number were observed for individual solvent groups. A decrease of ln K with solvent carbon number was observed for n-alkanes. An abrupt increase in ln K followed by levelling off was observed for n-alcohols while a final slight decrease in ln K after an abrupt increase followed by rapid levelling off was noted for n-nitriles. All of theses phenomena were found related to variation in cavity formation energy. It was clearly shown that a structural change of a polar solvent by sequential addition of CH₂ units causes an abrupt polarity decrease initially, then gradual levelling off, and finally, conversion to a virtually nonpolar solvent if enough CH₂ units are added.