• Journal of the Korean Chemical Society
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• v.43 no.6
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• pp.621-627
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• 1999

A new predictive scheme to calculate hydrocarbon enthalpies of formation from ab initio total energy calculations is described. The method improves a previous computation procedure (based on the total number of atoms) through the inclusion of bond parameters. Present results are good enough and the average absolute errors in the computed values of enthalpies of formation are lower than the experimental uncertainties. Some possible extensions are pointed out in order to reach definitive conclusions about the proposed methodology.

• Electrical & Electronic Materials
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• v.8 no.6
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• pp.715-720
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• 1995

기계적 합금화법에 의한 비정질화 과정을 Ni-Ta계 및 Cu-Ta계에 대하여 조사하였다. Ni-Ta합금계는 혼합엔탈피가 음이나, Cu-Ta계는 혼합엔탈피가 양인 열역학적으로 대조적인 합금계이다. 볼밀 중 발생하는 원자구조 변화를 중성자회절법을 이용하여 관찰하였다. 두 합금게에 있어서 기계적 합금화에 의한 비정질상이 생성되었다. 비정질 Cu-Ta합금의 local원자구조를 혼합엔탈피가 크게 음인 Ni-Ta계의 결과와 비교하였다. 그 결과, 대조적 특성을 가진 두 합금계임에도 불구하고 원자크기가 작은 Ni 및 Cu가 bcc Ta의 결정격자 속으로 우선적으로 침입함으로써 비정질화가 진행됨을 알 수 있었다.

• Journal of the Korean Graphic Arts Communication Society
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• v.18 no.2
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• pp.125-132
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• 2000

To take an information of substitutent effect and thermodynamic of association at thiacarbocyanines, association constant $K_{D}$, free energy of association $\Delta$ $G_{D}$, enthalpies of association $\Delta$ $H_{D}$ were measured by spectrophotometer according to dependence on concentration of dyes and temperature of aqueous MeOH system. With increase of concentration dyes or decrease of temperature of aqueous MeOH system, absorption spectra of dyes exhibited equlilibria shift toward the dimer. Phenyl meso substituted thiacarbicyanine, DyeIII, resulted in higher $K_{D}$ and $\Delta$ $G_{D}$ values than DyeI and DyeII. To easily make an association of thacarbicyanine, meso substutituent group need to be a flat structure, which will make a park as well as lain tiles.tiles.ructure, which will make a park as well as lain tiles.les.

• Resources Recycling
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• v.27 no.2
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• pp.63-67
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• 2018

Gibbs free energy is a measure of relative stability among substances. Since the nature of the ions in aqueous solution is diverse, their thermodynamic data at extensive experimental conditions is scarce. In this work, the calculation procedure was introduced to obtain the absolute and conventional standard molar enthalpies and entropies of hydration of ions from the standard enthalpies and entropies of formation of hydrated ions. The application of correspondence principle to estimate thermodynamic data at high temperature was explained.

• Korean Journal of Food Science and Technology
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• v.21 no.4
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• pp.556-561
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• 1989

Thermal properties of amylose-lysolecithin (AL) complex, amylose content and effect of lysolecithin on the gelatinization of rice starch were investigated by Differential Scanning Calorimetry (DSC). The melting temperature of AL complex was near to $108.5^{\circ}C$ and the melting enthalpy was about 1.0cal/g. The gelatinization temperature of rice starch was not affected by adding lysolecithin. However, the enthalpy of gelatinization was decreased. The amylose contents in rice varieties were calculated from melting enthalpy of AL complex. The amylose contents for Indica and Japonica types of rice were in the range of 16-19%, which were in good agreement with those determined by iodine binding method. Significant differences were not observed in the amylose contents between Indica and Japonica varieties.

• Journal of the Korean Graphic Arts Communication Society
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• v.19 no.2
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• pp.22-29
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• 2001

To take an information of substitutent effect and thermodynamic of J-aggregate at thiacarbocyanines, association constant $K_{J}$ , free energy of association G$_{J}$ , enthalpies of J-aggregate H/suib J/ were measured by spectrophotometer according to dependence on concentration of dyes and temperature of aqueous MeOH and KCl salted-out system. With increase of concentration of dyes exhibited equilibria shift toward the aggregate. Phenyl meso substituted thiacarbycyanine, DyeIII, resulted in higher $K_{j}$ and G$_{J}$ values than DyeI and DyeII. To easily make J-aggregate of thiacarbocyanine, meso substutituene group need to be a flat structure, which will make a park as well as lain tiles.

• Journal of the Korean Chemical Society
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• v.44 no.6
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• pp.501-506
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• 2000

Some previous linear equations to predict hydrocarbon heats of formation are generalized. The basic molecular descriptors used for the QSPR analysis are atoms and chemcal bonds. This particular choice makes the method extremely simple and quite inexpensive. The predictions for a set of 19 alkenes yield deviations which are similar to experimental uncertainties. Some possible extensions of the method are pointed out.

• Korean Chemical Engineering Research
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• v.50 no.4
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• pp.666-671
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• 2012

Gas hydrates are inclusion compounds formed when small-sized guest molecules are incorporated into the well defined cages made up of hydrogen bonded water molecules. Since large masses of natural gas hydrates exist in permafrost regions or beneath deep oceans, these naturally occurring gas hydrates in the earth containing mostly $CH_4$ are regarded as future energy resources. The heat of dissociation is one of the most important thermal properties in exploiting natural gas hydrates. The accurate and direct method to measure the dissociation enthalpies of gas hydrates is to use a calorimeter. In this study, the high pressure micro DSC (Differential Scanning Calorimeter) was used to measure the dissociation enthalpies of methane, ethane, and propane hydrates. The accuracy and repeatability of the data obtained from the DSC was confirmed by measuring the dissociation enthalpy of ice. The dissociation enthalpies of methane, ethane, and propane hydrates were found to be 54.2, 73.8, and 127.7 kJ/mol-gas, respectively. For each gas hydrate, at given pressures the dissociation temperatures which were obtained in the process of enthalpy measurement were compared with three-phase (hydrate (H) - liquid water (Lw) - vapor (V)) equilibrium data in the literature and found to be in good agreement with literature values.

• Journal of the Korean Chemical Society
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• v.18 no.3
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• pp.157-170
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• 1974

The effects of ionic strength on the polynucleation reaction of tungstate ions and the protonized reaction of polytungstate ions have been investigated in the range of ionic strength from 1 M to 4 M KCl.The hexatungstate ions and the protonized forms of hexatungstate ions are formed in the tungstate solutions whose ionic strengths are 1 M to 4 M KCl. The equilibrium constants for the formation of hexatungstate ions and the protonized forms of hexatungstate ions are calculated in the range of ionic strength from 1 M to 4M KCl. The enthalpy changes for the formation of hexatungstate ions and the protonized forms of hexatungstate ions are as follows; $7H^++{6WO_4}^{2-}={HW_6O_{21}}^{5-}+3H_2O\;\;{\Delta}H^{\circ}=-62.4{\pm}0.6$$H^++{HW_6O_{21}}^{5-}={H_2W_6O_{21}}^{4-}\;\;{\Delta}H+_1^{\circ}=-4.12{\pm}0.10$$H^++{H_2W_6O_{21}}^{4-}={ H_3W_6O_{21}}^{3-}\;\;{\Delta}H_2^{\circ}=-4.36{\pm}0.30$ The free energy and entropy changes for the above reactions have been also calculated. A linear relation is formed between $log k_{6,7}$ and ionic strength, and $log k_1\;or\;log k_2\;vs{\cdot}{\mu}.$ $log k_{6,7}\;=\;D{\mu}+I,\;\;where\;D\;=\;1.66{\pm}0.02$$log k_1\;=\;D_1{\mu}+I_1,\;\;where\;D_1\;=\;-8.065{\pm}0.001$$log k_2\;=\;D_2{\mu}+I_2,\;\;where\;D_2\;=\;-0.376{\pm}0.006$

• Journal of the Korean Chemical Society
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• v.62 no.5
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• pp.358-363
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• 2018

The purpose of this study is to show the possibility of using Cu catalyst in removal of $NO_x$ from automobile exhaust which is regarded as the primary source of fine dust PM2.5. The energy and the bond lengths of the three possible structures of Cu-NO complex, which is formed by binding NO molecule to Cu, and the changes in IR and Raman spectra are calculated using MPW1PW91 method on the level of 6-311(+)G(d,p) of basis sets with Gaussian 09 program. As a result, the enthalpy of formation of the Cu-NO complexes are obtained as ${\Delta}H=104.89$, 91.98, -127.48 kJ/mol for the linear, bent, and bridging forms of them, respectively. And the bond lengths between N and O in NO complexes, which becomes longer than NO molecule, indicates that O is easily reduced from Cu-NO. In addition, the Cu-NO complexes using Cu catalyst can be easily measured by infrared or Raman spectroscopy because in the IR and Raman spectra of the NO and Cu-NO complexes the positon and the intensity of bands are definitely different in each vibration mode.