• Korean Chemical Engineering Research
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• v.48 no.2
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• pp.224-231
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• 2010

In GvdW EOS, a recently presented paper, shows that the characteristic status for spherical non-linear particle, of which the mutual behavior is known to be vdWf(van der Waals force) only, could be described well enough in the critical region. However, in current papers, analysis has not been done on GvdW about whether it is accurate or not, even for the particles in the linear form or those with the additional mutual behavior such as static-electricity, so there's some argument about the wide use of that. Therefore, in this paper, for the simulation in the critical region of Normal-alkane group(R=methane, ethane, propane, butane) which are the particles that has a linear charateristic and Normal-amine group($RNH_2$, R=methyl-, ethyl-, propyl-amine) where static-electricity is extremely shown, GvdW parameter values about these particles are defined, and based on this simulation, we compared results to the current EOS presented recently, and analyzed them. Through the simulation, it was shown that in case of Normal-alkane group and Normal-amine group molecules, GvdW presents an accurate critical region characteristic which is far more close to the measurement compared to current EOSs. Especially for butane with big amount in molecules, we found out that only GvdW EOS can reach close enough to the critical point.

• Polymer Science and Technology
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• v.15 no.3
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• pp.286-295
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• 2004

자기조립 단분자막 (self-assembled monolayers, SAMs)은 주어진 기질의 표면에 자발적으로 입혀진 규칙적으로 잘 정렬된 유기 분자막이다 (그림 1). SAMs의 제조에 이용되는 계면 활성제 분자는 그림 2에서 보여주듯이 세 개의 부분으로 이루어져 있다. 먼저 기질과 결합하는 머리 부분의 반응기, 규칙적인 분자 막 형성을 가능하게 하는 몸통 부분의 긴 알칸사슬, 그리고 분자 막의 기능을 좌우하는 꼬리 부분의 작용기로 나누어진다. 가장 간단한 작용기로는 알킬 그룹이 있으나 분자 막에 특수한 기능을 부여하기 위해서는 여러 가지 다른 그룹들 (예:NH$_2$, OH, COOH 등)이 이용되고 있다. (중략)

• Journal of the Korean Chemical Society
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• v.34 no.5
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• pp.389-395
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• 1990

The potential energy of interaction of alkanes C$_1$-C$_5$ and benzene with K$^+$ ion exchanged zeolite L was calculated by applying the atom-atom approximation. For benzene molecule, the atomic charges used for the potential energy calculations were derived from the experimental enthalpy of K+ ion-benzene interaction. The thermodynamic characteristics of the adsorption of the adsorbate molecules (the changes in the internal energy and the isosteric heats at very low coverages) and the potential maps of the adsorbate molecules were determined on basis of the calculated values of potential energy. The calculated values of the isosteric heats agreed fairly well with experimental data for alkanes C$_1$-C$_5$, whereas the calculated isosteric heat for benzene was somewhat greater than that for the experimental value.

• Proceedings of the KAIS Fall Conference
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• 2009.12a
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• pp.103-107
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• 2009

Intramolecular association is an important contribution to the overall hydrogen bonding in supercritical fluid systems, especially in systems of colloidal and biological interest. Amphiphile systems, especially micelle and microemulsion systems, showed highly non-ideal behavior due to the intermolecular association and intramolecular association. The objective of this research is to present a lattice fluid equation of state that combines the quasi-chemical nonrandom lattice fluid model with modified Veytsman statistics for intra + inter molecular association to calculate phase behavior for mixture containing surfactant systems. The present EOS could correlate the literature data well for mixtures containing nonionic surfactant systems.

• Journal of Korean Society for Atmospheric Environment
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• v.16 no.5
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• pp.553-560
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• 2000

인천∼청도를 왕복하는데 콘테이너 여객선 향설란호에서 1999년 6월 12∼15일 과10월 23∼26일에 또 한국해양연구소 연구선 이어도호 상에서 1999년 8월 8일∼15일에 황해상의 휘발성 유기화합물 농도를 정량화하였다. 황해상의 휘발성유기화합물의 농도는 대부분 8ppb 이하로, 도시지역의 농도에 비해 매우 낮았다. 주성분은 방향족, 염화유기화합물, 탄소가 작은 알칸족이었다. 황해상에서의 휘발성유기화합물의농도는 주배출원인 육지에서의 거리에 의해 좌우되면, 농도의 일변화에 의한 영향을 적은적은 것으로 나타났다.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2021.05a
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• pp.91-92
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• 2021

In the present work, we simulated and explained the bonding of three alkanethiols - hexanethiol (HT), decanethiol (DT), and 11-mercaptoundecanoic acid (MDA) - with Fe(110) surface and Fe2 clusters using Density Functional Theory (DFT) to probe the corrosion inhibition mechanisms. The interaction energies computed from periodic DFT calculations successfully predicted the experimental inhibition performance. We have found strong covalent bond formation between S(thiol) and Fe-atoms in both approaches, further confirmed by the projected density of states and electron density difference. Besides, natural bond orbital (NBO) charge distribution showed that DT had stronger electron-donation and back-donation synergic interactions with Fe-atoms.

• Applied Chemistry for Engineering
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• v.21 no.2
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• pp.230-237
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• 2010

A homologous series of linear liquid crystal dimers, ${\alpha},{\omega}$-bis(4-nitroazobenzene-4'-carbonyloxy)alkanes (NATWESn, n = 2~8, 10, the number of methylene units in the spacer) have been synthesized, and the thermal behavior of the series has been investigated. All the dimers formed enantiotropic nematic phases. The nematic-isotropic transition temperatures of the dimers and their entropy variation at the phase transition showed a large odd-even effect as a function of n. This behavior was rationalized in terms of the change in the average shape of the spacer on varing the parity of the spacer. The thermal stability and degree of order in the nematic phase and the magnitude of the odd-even effect of NATWESn were very similar to those of the corresponding ether compounds, while they were significantly different from those of the monomesogenic compounds, 4-{4'-(nitrophenylazo)phenoxy}alkanoyl chlorides and the side-chain liquid-crystalline polymers, the poly[1-{4-(4'-nitrophenylazo) phenoxycarbonylalkanoyloxy}ethylene]s. The results were discussed in terms of the 'irtual trimer model'by Imrie.

• Applied Chemistry for Engineering
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• v.19 no.5
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• pp.504-511
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• 2008

Two kinds of nitroazobenzene derivatives: 4-{4'-(nitrophenylazo)phenoxy}alkanoic acids (NAAn, n = 2~8, 10, number of methylene units in the alkyl chain) and 4-{4'-(nitrophenylazo)phenoxy}alkanoyl chlorides (NACn, n = 2~8, 10) were synthesized, and their thermotropic liquid crystalline behaviors were investigated. NAA6 formed an enantiotropic nematic phase, while the remainders, except NAA2, showed monotropic nematic phases. Isotropic-nematic transition temperature ($T_{iN}$) and change of entropy (${\Delta}S$) at $T_{iN}$ for both of NAAn and NACn varied by the change of n, and pronounced odd-even effects of n were also observed. However, the $T_{iN}$ and ${\Delta}S$ values of NAAn were much higher than those of NACn. This fact may be attributed to the hydrogen bonding between carboxyl groups. Thermal properties and degree of order in the mesophase and the magnitude of the odd-even effects of both NAAn and NACn were significantly different from those reported for 4-(alkoxy)-4'-nitroazobenzenes. It was discussed in terms of the differences in the molecular anisotropy and the temperature-dependent flexibility of the substituted groups.

• Applied Chemistry for Engineering
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• v.27 no.1
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• pp.10-15
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• 2016

In this new energy economy era, the importance of renewable energy resource needs to be highly addressed, as the demand of energy dramatically increases and fossil fuel is being exhausted. Lignocellulosic biomass is considered as the sustainable and renewable feedstock to produce biochemicals and biofuels that are the alternative for petroleum derived products. Furfural is a natural precursor for the range of furan based chemicals and solvents such as methylfuran, tetrahydrofuran, methyltetrahydrofuran, ethyltetrahydrofuryl ether, ethyl levulinate, levulinic acid, and alkanes. Thus, furfural should be a renewable platform chemical for biochemicals and renewable biofuels. In this paper, the concept of biorefinery, furfural production and its applications are briefly reviewed.

• Microbiology and Biotechnology Letters
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• v.17 no.1
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• pp.51-55
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• 1989

The conjugally transferred TOL plasmid or NAH plasmid was stably maintained and expressed in n-alkane assimilating Pseudomonas putida KCTC 2405. However, these plasmids were not able to coexist in this strain because of incompatibility. The incompatibility of TOL and NAH plasmid was bypassed using CAM::TOL* plasmid, which was constructed by the transposition of only tol gene without incompatibility system in TOL plasmid into CAM plasmid. p. putida 3SK capable of growing on m-toluate, naphthalene, camphor, and n-alkane(C8-C24) was constructed by the conjugal transfer of NAH plasmid into n-alkane assimilating p. putida SK carrying CAM:: TOL* plasmid. CAM::TOL＊ plasmid in p. putida 3SK was stable on the selective media but unstable on the nonselective media.