• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.115-125
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• 2014

We investigate dissociation of diatomic molecules and anions using density functional theory (DFT) and density-corrected density functional theory (DC-DFT). We scan the potential energy curve of CH, NH and NO neutral molecule and its anion with both DFT and DC-DFT (in form of Hartree-Fock DFT, HF-DFT) using various functionals. Using CCSD(T) results as reference, we perform the error decomposition scheme recently proposed by Kim et al. The results show while most neutrals are $functio{\acute{n}}al$ error $domi{\bar{n}}ating$ normal calculations, $CH^-$ and $NO^-$ anions are density-driven error dominating abnormal calculations. In case of $NH^-$, traditional DFT goes to a wrong dissociation limit indicating abnormality, but both HF-DFT and CCSD(T) results need further investigation due to the kinks on the curve.

• Bulletin of the Korean Chemical Society
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• v.35 no.5
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• pp.1440-1448
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• 2014

Co(II)-tetrasulfonated phthalocyanine (CoTSP) is known to be aggregated to dimer at high concentration levels in water. A study on the aggregation of CoTSP using multivariate curve resolution analysis of the visible absorbance spectra over a concentration range of 30, 40 and 50 ${\mu}M$ in the presence of dimethyl sulfoxide (DMSO), dimethyl formamide (DMF), acetonitrile (AN) and ethanol (EtOH) in the concentration range of 0 to 3.57 M is conducted. A hard modeling-based multivariate curve resolution method was applied to determine the dissociation constants of the CoTSP aggregates at various temperatures ranging from 25, 45 and $65^{\circ}C$ and in the presence of various co-solvents. Dissociation constant for aggregation was increased and then decrease by temperature and concentration of phthalocyanine, respectively. Utilizing the vant Hoff relation, the enthalpy and entropy of the dissociation equilibriums were calculated. For the dissociation of both aggregates, the enthalpy and entropy changes were positive and negative, respectively. Molecular dynamics simulation of cosolvent effect on CoTSP aggregation was done to confirm spectroscopy results. Results of radial distribution function (RDF), root mean square deviation (RMSD) and distance curves confirmed more effect of polar solvent to decrease monomer formation.

• The Korean Journal of Physiology
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• v.24 no.1
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• pp.15-26
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• 1990

Hemoglobin was purified from the outdated human red blood cells. Phospholipids were purified from egg yolk and stored in chloroform. The artificial red blood cells (hemosome) were prepared by encapsulation of hemoglobin with phospholipid mutilayer using rotary vacuum evaporator. The shape and size of hemosomes were measured by phase contrast microscope and image analyzer. The function of hemosomes was tested by measuring oxygen dissociation curve using blood gas analyzer. In order to test whether hemosomes are useful as blood substitute they were infused into rats of which one third of total blood were drawn. The results obtained are summarized at followings. 1) Hemosomes were spherical shape and their mean diameter was 0.7 um. 2) Oxygen dissociation curve of hemosomes showed the same figure as that of normal red blood cells. 3) All rats given 1/3 transfusion with hemosomes survived until sacrificed whereas three of four rats given 1/3 transfusion with saline died within 1 hour and the rest of them died within 24 hours.

• 한국지구물리탐사학회:학술대회논문집
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• 2003.11a
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• pp.695-702
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• 2003

In this study, an experimental apparatus has been designed and set-up to analyse the dissociating phenomena of hydrate in porous rock using electric heating method supplied at downhole. The electric heat injecting experiments have been performed to investigate the heat transfer within the core, the dissociating phenomena of hydrate, and the productivities of dissociated gas and water. These experiments were under constant heat injecting method as well as preheating methods. From the experimental results, it is seen that the hydrates is dissociated along the phase equilibrium curve and dissociation of hydrate is accelerated with heat. The injected heat is consumed for the dissociation and also it is lost together with outflow of the dissociated gas and water. From the investigation of gas producing behavior for various heat injecting methods, as the injected heat is greater, dissociation is accelerated faster at outlet and hence the initial gas production becomes higher. Also, it is shown that the initial gas productivity under the constant heating method is better, however, the energy efficiency is low because of smaller amount of the produced gas comparing to the amount of heat injected. In the experiments of preheating method, it was seen that gas production only initial stage is different with the preheating time, but the producing behaviors of gas production are similar.

• Bulletin of the Korean Chemical Society
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• v.25 no.8
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• pp.1130-1132
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• 2004

Photodissociation dynamics of tert-butyl isocyanide at 193 nm has been investigated by measuring rotationally resolved laser induced fluorescence spectra of CN fragments that were exclusively produced in the ground electronic state. From the spectra, internal energies of CN and translational energy releases in the products were obtained. The dissociation takes place in the excited triplet states which are strongly repulsive along the dissociation coordinate via curve crossing from the initially prepared state.

• 제어로봇시스템학회:학술대회논문집
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• 2001.10a
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• pp.124.1-124
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• 2001

Control of pH neutralization process plays a very important role in some chemical process. Because of their high nonlinearity, frequent disturbance, and time-varying characteristics, it is difficult to control and estimate pH processes. For the adaptive control of pH processes, a lot of researchers have made an efforts in the modeling and control of pH processes. It is very difficult to obtain information of influent stream such as concentrations and dissociation constants and the titration curve equation is very complex. Therefore, several simple models, which hate small number of unknown parameters and estimate the titration curve, have been available, These models were considered here and were transformed into forms that can applied the linear least square method.

• Asian-Australasian Journal of Animal Sciences
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• v.4 no.1
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• pp.67-71
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• 1991

The purpose of this study was to investigate the possibility of using the buffer index curve as a criterion of silage quality evaluation. The buffer index (or buffer capacity, $\beta$) value is the amount of 0.1N NaOH consumed in titrating from the beginning to the end of the chosen pH step. This value equals the slope of the titration curve at the chosen pH range (${\beta}={\Delta}NaOH/{\Delta}pH$). There were two patterns of buffer index curve. Poorly preserved silages had a peak at pH 5.0, whereas with well preserved silages the peaks tended to rise to the pH 3.75 or 4.00. Well preserved, wilted silages with high pH also appeared to have peak values at pH 3.75 or 4.00. There was a high positive correlationship between the concentration of lactic acid and peak value of good quality silage (r = 0.994, p < 0.01). Also a high positive correlationship (r = 0.899, p < 0.001) was found between the sums of concentration of acetic and butyric acids and the peak values of poor quality silages. The results of these experiments verified the value of the buffer index method as a criterion of silage quality evaluation.

• Proceedings of the Korean Magnestics Society Conference
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• 2011.12a
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• pp.14-14
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• 2011

Limited understanding of the surface properties of $Pt_3Ni$ for the oxygen reduction reaction (ORR) in polymer electrolyte membrane fuel cell (PEMFC) has motivated the study of magnetic properties and electronic structures of Pt segregated $Pt_3Ni$ (111) surface during adsorption of oxygen molecule on it. The first principle method based on density functional theory (DFT) is carried out. Nonmagnetic Pt has induced magnetic moment due to strong hybridization between Ni 3d and Pt 5d. It is found that an oxygen molecule prefers bridge site with Pt rich subsurface environment for adsorption on the surface of Pt segregated $Pt_3Ni$ (111). It is seen that there is very small charge transfer from $O_2$ to Pt. The curve of energy versus magnetic moment of the oxygen explains the magnetic moments in transition states. We found the dissociation barrier of 1.07eV significantly higher than dissociation barrier 0.77eV on Pt (111) suggesting that the dissociation is more difficult on Pt segregated $Pt_3Ni$ (111) surface. The spin polarized densities of states are presented in order to understand electronic structures of Pt and $O_2$ during the adsorption in detail.

• Bulletin of the Korean Chemical Society
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• v.18 no.12
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• pp.1274-1280
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• 1997

The photodissociation dynamics of CH2I2 has been studied at 304 nm by state-selective photofragment translational spectroscopy. Velocity distributions, anisotropy parameters, and relative quantum yields are obtained for the ground I(2P3/2) and spin-orbit excited state I*(2P1/2) iodine atoms, which are produced from photodissociation of CH2I2 at this wavelength. These processes are found to occur via B1 ← A1 type electronic transitions. The quantum yield of I*(2P1/2) is determined to be 0.25, indicating that the formation of ground state iodine is clearly the favored dissociation channel in the 304 nm wavelength region. From the angular distribution of dissociation products, the anisotropy parameters are determined to be β(I)=0.4 for the I(2P3/2) and β(I*)=0.55 for the I*(2P1/2) which substantially differ from the limiting value of 1.13. The positive values of anisotropy parameter, however, show that the primary processes for I and I* formation channels proceed dominantly via a transition which is parallel to I-I axis. The above results are interpreted in terms of dual path formation of iodine atoms from two different excited states, i.e., a direct and an indirect dissociation via curve crossing between these states. The translational energy distributions of recoil fragments reveal that a large fraction of the available energy goes into the internal excitation of the CH2I photofragment; < Eint > /Eavl=0.80 and 0.82 for the I and I* formation channels, respectively. The quantitative analysis for the energy partitioning of available energy into the photofragments is used to compare the experimental results with the prediction of direct impulsive model for photodissociation dynamics.

• Elastomers and Composites
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• v.51 no.3
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• pp.206-211
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• 2016

Experimental error sources for thermogravimetric analysis (TGA) of poly(ethylene-co-vinyl acetate) (EVA) were investigated and sample preparation method to reduce the experimental error was suggested. Maximum dissociation temperatures of EVA for the first and second dissociation reactions ($T_{m1}$ and $T_{m2}$, respectively) were measured. By decreasing the weight of raw EVA, the $T_{m1}$ increased but the the $T_{m2}$ decreased. When weight of the raw EVA was over 10 mg, the TGA curve showed abnormal behaviors. The abnormal TG behaviors were explained by gathering and instantaneous evaporation of acetic acid formed by deacetylation of the VA unit. When TGA analysis of EVA was performed using untreated (raw) EVA, the experimental errors were about 1%. In order to eliminate the abnormal TG behaviors and to reduce the experimental errors, EVA film made by solvent casting was used. For the treated EVA (EVA film), the abnormal TG behaviors did not appear, the $T_{m1}$ decreased by about $2^{\circ}C$ but the $T_{m2}$ increased by about $6^{\circ}C$, and the experimental errors were reduced by 0.5%.