• Bulletin of the Korean Chemical Society
• /
• 제13권4호
• /
• pp.413-419
• /
• 1992

The theoretical equation for the relaxation spectrum of nonlinear viscoelastic polymeric material was derived from the Ree-Eyring and Maxwell non-Newtonian model. This model consists of infinite number of hyperbolic sine law Maxwell elements coupled in parallel plus a spring without a dashpot. Infinite number of nonlinear viscoelastic Maxwell elements can be used by specifying distribution of relaxation times, hole volumes, molecular weights, crystallite size and conformational size, etc. The experimentals of stress relaxation were carried out using the tensile tester with the solvent chamber. The relaxation spectra of nylon 6 filament fibers in various electrolytic solutions were obtained by applying the experimental stress relaxation curves to the theoretical equation of relaxation spectrum. The determination of relaxation spectra was performed from computer calculation.

• Bulletin of the Korean Chemical Society
• /
• 제3권2호
• /
• pp.50-55
• /
• 1982

A study of small water clusters composed of two to seven molecules has been performed by using the revised empirical potential function for conformational analysis (REPFCA). Various structures of clusters have been investigated and the relative probability of cluster per molecule is discussed. In general, cyclic structures of water clusters are more favorable than open structures. It is found that cyclic pentamer is the most favorable unit structure in the water cluster.

• Bulletin of the Korean Chemical Society
• /
• 제34권11호
• /
• pp.3189-3190
• /
• 2013

• 대한화학회지
• /
• 제40권6호
• /
• pp.462-465
• /
• 1996

• Bulletin of the Korean Chemical Society
• /
• 제2권2호
• /
• pp.48-55
• /
• 1981

A new approach in calculating the dipole moments for transition metal complexes has been proposed and the calculated results are tabulated with the experimental values. The calculated dipole moments are applied to the theoretical prediction or confirmation of the geometric structure for the transition metal complexes.

• Bulletin of the Korean Chemical Society
• /
• 제7권5호
• /
• pp.380-384
• /
• 1986

The infrared intensities of $CH_{4}$ and $CD_{4}$ are analyzed. The experimental dipole moment derivatives thus obtained are compared with corresponding values from the molecular orbital calculations. The theoretical results are analyzed for the charge-charge flux-overlap(CCFO) electronic contributions to the dipole derivatives.

• 대한화학회지
• /
• 제20권2호
• /
• pp.118-128
• /
• 1976

액체에 대한 significant structure theory 와 상의 전이에 대한 Bragg-Williams근사를 사용하여 액정 화합물인 p-azoxyanisole의 열역학적 성질을 nematic phase와 isotropic phase의 온도범위에 걸쳐 계산하였다. Isotropic phase는 일반적인 액체로 보았으며 nematic phase는 액체적인 성질외에도 분자쌍극자의 배열에 의한 영향도 고려하였다. p-Azoxyanisole의 액체적인 성질은 significant structure theory로 기술하였으며 분자쌍극과 배열에 의한 영향은 Bragg-Williams 근사로써 고려하였다. 부피, 증기압, 정압비열, 열팽창계수, nematic-isotropic 전이점에서의 엔트로피 엔탈피 변화, 절대엔트로피, Helmholtz free energy등을 계산하여 실험치와 비교하였다.

• Bulletin of the Korean Chemical Society
• /
• 제28권7호
• /
• pp.1151-1155
• /
• 2007

In a previous study, a catalyst (A) was discovered for oxidative decarboxylation of melanin-concentrating hormone (MCH). To explain the catalytic action and to predict the structure of a new catalyst with improved activity, docking simulations were carried out for the complex formed between A and MCH. The simulations suggested that the three terminal groups of A form a hydrophobic pocket and that van der Waals interactions between the hydrophobic pocket and MCH play a role in stabilizing the MCH-A complex. Consequently, a new catalyst (B) was designed and synthesized in expectation of improved catalytic activity resulting from enhanced van der Waals interactions. The new catalyst, however, showed slightly lower catalytic activity. Lack of the accurate solution structure of MCH may be one of the factors associated with difficulties in prediction of improvement in catalytic activity by purely theoretical means. The results, however, revealed that variation of the acyl portion of the hydroxyproline portion may lead to improved catalysts.

• Journal of Electrochemical Science and Technology
• /
• 제8권3호
• /
• pp.222-235
• /
• 2017

First, in this study, the inhibition efficiencies of metal complexes with Cu(II), Ni(II) and Zn(II) of STSC ligand for corrosion control of mild steel in oilfield formation water were investigated. The IEs for a mixture of 500 ppm STSC and 5 ppm metal ion ($Cu^{+2}$, $Ni^{+2}$, $Zn^{+2}$) were found to be 88.77, 87.96 and 85.13 %, respectively. The results were obtained from the electrochemical techniques such as open circuit potential, linear and tafel polarization methods. The polarization studies have showed that all used Schiff base metal complexes are anodic inhibitors. The protective film has been analyzed by FTIR technique. Also, to detect the presence of the iron-inhibitor complex, UV-Visible spectral analysis technique was used. The inhibitive effect was attributed to the formation of insoluble complex adsorbed on the mild steel surface and the adsorption process follows Langmuir adsorption isotherm. The surface morphology has been analyzed by SEM. Secondly, the computational studies of the ligand and its metal complexes were performed using DFT (B3LYP) method with the $6-311G^{{\ast}{\ast}}$ basis set. Finally, it is found that the experimental results were closely related to theoretical ones.

• 한국진공학회:학술대회논문집
• /
• 한국진공학회 1993년도 제4회 학술발표회 논문개요집
• /
• pp.3-3
• /
• 1993