• Bulletin of the Korean Chemical Society
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• v.24 no.11
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• pp.1590-1598
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• 2003

In this paper we have presented the results for viscosity and self-diffusion constants of model systems for four liquid n-alkanes ($C_{12}, C_{20}, C_{32}, and C_{44}$) in a canonical ensemble at several temperatures using molecular dynamics (MD) simulations. The small chains of these n-alkanes are clearly $<{R_{ee}}^2>/6<{R_g}^2>>1$, which leads to the conclusion that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime. Calculated viscosity ${\eta}$ and self-diffusion constants D are comparable with experimental results and the temperature dependence of both ${\eta}$ and D is suitably described by the Arrhenius plot. The behavior of both activation energies, $E_{\eta}$ and $E_D$, with increasing chain length indicates that the activation energies approach asymptotic values as n increases to the higher value, which is experimentally observed. Two calculated monomeric friction constants ${\zeta}$ and ${\zeta}_D$ give a correct qualitative trend: decrease with increasing temperature and increase with increasing chain length n. Comparison of the time auto-correlation functions of the end-to-end vector calculated from the Rouse model for n-dodecane ($C_{12}$) at 273 K and for n-tetratetracontane ($C_{44}$) at 473 K with those extracted directly from our MD simulations confirms that the short chain n-alkanes considered in this study are far away from the Rouse regime.

• Bulletin of the Korean Chemical Society
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• v.23 no.11
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• pp.1595-1603
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• 2002

In this paper we have presented the results of diffusion behavior of model systems for eight liquid n-alkanes ($C_{12}$-$C_{44}$) in a canonical (NVT) ensemble at several temperatures using molecular dynamics simulations. For these n-alkanes of small chain length n, the chains are clearly <$R_{ee}^2$>/6<$R_g^2$>>1 and non-Gaussian. This result implies that the liquid n-alkanes over the whole temperatures considered are far away from the Rouse regime, though the ratio becomes close to the unity as n increases. Calculated self-diffusion constants $D_{self}$ are comparable with experimental results and the Arrhenius plot of self-diffusion constants versus inverse temperature shows a different temperature dependence of diffusion on the chain length. The global rotational motion of n-alkanes is examined by characterizing the orientation relaxation of the end-to-end vector and it is found that the ratio ${\tau}1/{\tau}2$ is less than 3, the value expected for a isotropically diffusive rotational process. The friction constants ${\xi}$of the whole molecules of n-alkanes are calculated directly from the force auto-correlation (FAC) functions and compared with the monomeric friction constants ${\xi}_D$ extracted from $D_{self}$. Both the friction constants give a correct qualitative trends: decrease with increasing temperature and increase with increasing chain length. The friction constant calculated from the FAC's decreases very slowly with increasing temperature, while the monomeric friction constant varies rapidly with temperature. By considering the orientation relaxation of local vectors and diffusion of each site, it is found that rotational and translational diffusions of the ends are faster than those of the center.

• Textile Coloration and Finishing
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• v.12 no.1
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• pp.52-60
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• 2000

In the prior studies, we reported that the dye uptakes of C. I. Disperse Violet 1 on polyester fiber in hexane and cyclohexane were higher than those in the other solvents, as the number of carbon atoms of alkanes decreased, the dye uptake increased, and the logarithmic plot of the dye uptakes vs. the solubilities of the dye showed that the dye uptakes are inversely proportional to the solubilities. In this study, for Interpretation of dyeing behavior of C. I. Disperse Violet 1 on polyester in alkanes, the thremodynamic parameters of dyeing, such as standard affnity, heat of dyeing(enthalpy change), entropy change, diffusion coefficient, and activation energy of diffusion, were obtained from isotherms and dyeing rates at different temperature. As the number of carbon atoms of alkanes increased, the standard affinity decreased, but the heat of dyeing(enthalpy change) and the entropy change showed larger negative values. These results mean that as the number of carbon atoms of alkanes increases, the dye uptake decreases, but both the fraction of the dye molecules dyed at relatively highly aligned or compact region of polyester fiber and the regularity of dye aggregates in the fiber become increased. As the number of carbon atoms of alkanes increased, the diffusion coefficient decreased, but the activation energy of diffusion increased. In the alkane of larger number of carbon atoms, because the solubility of the dye is higher, the desorption rate of the dye is faster and the diffusion coefficient is smaller than those in the smaller alkanes. But the energy required to separate the dye molecules from the alkane molecules is much higher because the interaction between the alkane molecule and the dye molecule become strong with the number of carbon atoms.

• Journal of Korean Society for Atmospheric Environment
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• v.34 no.1
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• pp.166-176
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• 2018

The n-alkanes which are stable compounds in the atmosphere are emitted by anthropogenic sources and biological sources. The goal of this study is to understand characteristics of n-alkane distributions in $PM_{2.5}$ of the Anmyeon Island which is one of background site in Korea. The concentration of n-alkanes in $PM_{2.5}$ was measured at Anmyeon Island for one year from June 2015 to May 2016. The average concentration of total n-alkanes (${\sum}$ n-alkanes) from C20 to C34 was $14.02{\pm}10.26ng\;m^{-3}$ and ranged from 1.77 to $47.65ng\;m^{-3}$. Various diagnostic parameters were used to identify the source. As a result, it is considered that Anmyeon Island had a large influence of biological sources during non-heating period, while the influence of anthropogenic emission during the heating period was significant. Principle Component Analysis (PCA) was performed and yielded three components that accounted for 93.6% of the total variance in n-alkanes. Factor 1, which accounted for 42.3% of the total variance, indicated anthropogenic source including fossil fuel and biomass combustion, while, Factor 3 was interpreted as the biological sources such as plant wax.

• Bulletin of the Korean Chemical Society
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• v.17 no.8
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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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• v.25 no.2
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• pp.253-259
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• 2004

Some new topological indices based on the distance matrix and Randic connectivity (as graph invariants) are proposed. The calculation of these indices is simple and they have good discriminating ability toward alkanes. Incorporating the number of carbon atoms to one of the calculated indices gives a highly correlating topological index (Sh index) which found to correlate with selected physicochemical properties of wide range of alkanes, specially, their boiling points. Most of the investigated properties are well modeled (with $r^2$> 0.99) by the Sh index. Meanwhile, the resulting regressions were compared with the results based on the well-established Randic and newly reported Xu indices and, in most cases, better results were obtained by the Sh index. Moreover, multiple linear regression analysis of the alkane properties via calculated indices gives highly correlating models with low standard errors.

• Journal of Microbiology and Biotechnology
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• v.11 no.1
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• pp.56-60
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• 2001

A kerosene fungus of Cladosporium resinae NK-1 was examined for its ability to degrade individual n-alkanes and aromatic hydrocarbons by gas chromatography-mass spectrometry, and its organic solvent-tolerance was investigated by making use of the water-organic solvent suspension culture method. It grew on a wide range of solvents of varying hydrophobicities and it was found to have tolerance to various kinds of toxic organic solvents (10%, v/v) such as n-alkanes, cyclohexane, xylene, styrene, and toluene. A hydrocarbon degradation experiment indicated that NK-1 had a greater n-alkane degrading ability compared to that of the other selected strains. C. resinae NK-1, which could utilize 8-16 carbon chain-length n-alkanes of medium chain-length as a carbon source, could not assimilate the shorter chain-length n-alkanes and aromatic hydrocarbons tested so far. The n-alkane degrading enzyme activity was found in the mycelial extract of the organism.

• Bulletin of the Korean Chemical Society
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• v.29 no.7
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• pp.1409-1411
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• 2008

• Bulletin of the Korean Chemical Society
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• v.24 no.11
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• pp.1708-1710
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• 2003

• Asian Journal of Atmospheric Environment
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• v.12 no.3
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• pp.274-288
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• 2018

Quantitative data of 50 non-polar organic compounds constituting $PM_{2.5}$ were continuously collected and analyzed from June 2016 to October 2017 (approximately 17 months) at Ichihara, one of the largest industrial areas in Japan. Target non-polar organic compounds including 21 species of polycyclic aromatic hydrocarbons (PAHs), 24 species of n-alkanes and 5 species of phthalate esters(PAEs) were simultaneously measured by gas chromatography/mass spectrometry. Basically, the average concentrations of the total PAHs, n-alkanes and PAEs in each season remained nearly level, and seasonal variations were little throughout the study period. These results suggest that the emission sources, which are not influenced by the seasons, are the dominant inputs for the target organic compounds. Diagnostic ratios of PAHs, assessment of n-alkane homologue distributions, carbon preference index, and the contribution of wax n-alkanes from plants were used to estimate source apportionments. These results indicate that anthropogenic sources were the main contributor for most PAHs and n-alkanes throughout the study period. The concentrations of PAEs selected in this study were low because emission amounts of these chemicals were little within the source areas of the sampling site. To our knowledge, this study is the first attempt to simultaneously measure a high number of non-polar organic compounds in $PM_{2.5}$ collected from the ambient air of Japan, and the resultant data will provide valuable data and information for environmental researchers.