• 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.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2011.11a
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• pp.224-227
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• 2011

In order to determine the enthalpy profile in the high temperature transpiration cooling test facility for the air-breating engine compartments, theoretical calculation and measurement for the flow of the test section are performed. The mass averaged enthalpy value determined by the heat balance and sonic throat methods is 10 MJ/kg. The centerline enthalpy value measured using the slug type copper calorimeter is 15 MJ/kg. Typically, the ratio of centerline and mass averaged enthalpy should be varies from 1.4 to 4. This facility has lower bound of enthalpy profile. It will be effective in testing of high temperature transpiration cooling.

• Korean Chemical Engineering Research
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• v.55 no.5
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• pp.660-667
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• 2017

Equilibrium data of the mixture is essential in the design and operation of separation equipment such as distillation or extraction in chemical processes. These equilibrium data can be obtained through experiments or by calculations using the known binary parameters and the thermodynamic models. Generally, to obtain these parameters, phase equilibrium experimental data such as gas-liquid and liquid-liquid are used. In this study, the excess enthalpy of the mixture was measured using the flow type microcalorimeter which is a simpler method than phase equilibria experiments, and the parameters of various theories were obtained by using this data. In order to investigate the relationship between carbon chain length, enthalpy and binary parameters in the alkane system, excess enthalpies for the n-hexane + alkane (n-pentane, n-heptane, n-octane and n-dodecane) were measured at 298.15 K and the banary interaction parameters of Wilson, NRTL, and UNIQUAC were obtained from the experimental data. In addition, we wanted to obtain basic information on the interaction and association phenomena of the system including electrolyte applicable to various fields by using the excess enthalpy experimental data and the existing theory. First, we investigated the excess enthalpy for the NaOH / Water / Ethanol system as a basic experiment and examined the applicability using the electrolyte-NRTL (eNRTL) theory.

• Journal of the Mineralogical Society of Korea
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• v.31 no.1
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• pp.13-22
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• 2018

Aluminum silicates ($Al_2SiO_5$) undergo phase transitions among kyanite, andalusite, and sillimanite depending on temperature and pressure conditions. The minerals are often used as an important indicator of the degree of metamorphism for certain metamorphic rocks. In this study, we have applied classical molecular dynamics (MD) simulations and density functional theory (DFT) to the aluminum silicates. We examined the crystal structures as a function of applied pressure and the corresponding stabilities based on calculated enthalpies at each pressure. In terms of the lattice parameters, both methods showed that the volume decreases as the pressure increases as observed in the experiment. In particular, DFT results differed from experimental results by much less than 1%. As to the relative stability, however, both methods showed different levels of accuracy. In the MD simulations, a transition pressure at which the relative stability between two minerals reverse could not be determined because the enthalpies were insensitive to the applied pressure. On the other hand, in DFT calculations, the relative stability relation among the three minerals was consistent with experiment, although the transition pressure was strongly dependent on the choice of the electronic exchange-correlation functional.

• Journal of the Korean Chemical Society
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• v.21 no.5
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• pp.339-352
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• 1977

The authors' theory developed in the preceding Paper 1 was applied to plastic deformation of ceramics, metals, alloys and single crystals. For polycrystalline substances, the flow mechanisms due to dislocation movement and grain boundary movement appear together or separately according to the experimental conditions whereas for single crystals, only the mechanism of dislocation movement appears. The parameters appearing in the flow equations $({\alpha}_{d1},\;1/{\beta}_{d1})and\;({\alpha}_{gj}/X_{gj},\;1/{\beta}_{gj})$ (j = 1 or 2), and the activation enthalpies ${\Delta}H_{k1}^{\neq}$ (k = d or g) were determined and tabulated. Here, the subscript d1 indicates the first kind of dislocation flow units and gj expresses the jth kind of grain boundary flow units. The predictions of the theory were compared with experiment with good agreement. Concerning the activation enthalpies, it was found that ${\Delta}H_{d1}^{\neq}$ 〉{\Delta}H_{g1}^{\neq}$ and that the former agrees with the activation enthalpy for bulk self-diffusion whereas the latter agrees with the activation enthalpy for grain boundary self-diffusion. These facts support the adequacy of the authors' theory which is considered as a generalized theory of plastic deformation.

• Proceedings of the Korean Nuclear Society Conference
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• 1997.05a
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• pp.329-334
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• 1997

기포막 제한 및 기포 군집 이론에 의한 해석적 접근을 통해 축방향 출력분포가 임계열속에 미치는 영향을 파악하고, 이를 근거로 임계열속 발생지점에서의 엔탈피 변화를 고려하여 축방향 출력분포에 따른 임계열속 예측치 보정 모델을 개발하였다. 제안된 모델의 검증을 위해 cosine 형태의 축방향 출력분포를 갖는 임계열속 측정치와 비교하였으며, 그 결과 제안된 모델은 측정치에 대해 평균 1.0072, 표준편차 9.98%의 예측 성능을 나타냈다.

• Korean Chemical Engineering Research
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• v.47 no.1
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• pp.54-58
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• 2009

Ketoprofen and ibuprofen are non-steroid anti-inflammatory drug(NSAID) that have analgesic and antipyretic properties. (S)-ketoprofen and (S)-ibuprofen have pharmacological activity, while (R)-ketoprofen and (R)-ibuprofen are either inactive or have side effect. The chiral separation of racemic ketoprofen and ibuprofen enantiomers was carried out by using a Kromasil HPLC column. Some chromatographic parameters (selectivity, resolution, number of theoretical plates and ${\Delta}H$) are calculated under different mobile phase compositions of hexane/t-BME/acetic acid and temperatures. The selectivity, resolution and number of theoretical plates were observed high at $25^{\circ}C$ and the composition of hexane/t-BME/acetic acid (80/20/0.1).

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• Journal of the Korean Solar Energy Society
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• v.30 no.5
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• pp.17-24
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• 2010

태양열 제습냉방은 액체흡수제를 이용한 냉각효과로 기존의 전기에너지를 가능케 하는 해결책중 하나이다. 따라서 태양열을 거의 활용하지 않는 여름에 가열온수를 열원으로 활용하여 쾌적조건을 구현하는 본 연구의 대상인 태양열냉방시스템은 제습기와 재생기로 크게 이루어져 있다. 본 논문은 제습기의 유량 변화에 따른 열전달 및 물질전달의 변화를 실험과 이론적 해석으로 규명하고 있는데, 흐름의 양상은 병렬형과 대향류형을 대상으로 하고 있다. 실험결과와 이론해석이 비교적 잘 일치하였으며, 대향류형이 병렬형보다도 물질전달 면에서 유리하게 나타났으며, 입 출구의 엔탈피 차이에서도 크서 열전달에서도 우수한 것으로 나타났다. 또한 그 차이를 본 논문에서는 나타내었으며, 일정한 높이나 길이 이상에서는 항상 일정함을 알 수 있었다. 따라서 본 논문의 결과들은 제습기의 유동흐름을 통한 태양열냉방시스템 중 제습기의 설계 및 성능 향상에 도움을 줄 것이다.

• Journal of the Korean Chemical Society
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• v.23 no.4
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• pp.217-236
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• 1979

The author's theory for plastic deformation was applied to superplastic alloys (Zn-Al eutectoid, Al-Cu, Pb-Sn, Sn-Bi, Mg-Al eutectics). The plastic deformation of the superplastic alloys could be described by two Maxwell models connected in parallel which represent two grain boundary flow units. The flow units are characterized by the two parameters $X_{gj}/{\alpha}_{gj}\;and\;{\beta}_{gj}$ (j=l or 2, g signifies the grain boundary) the values of which were obtained by applying our flow equation [Eq. (5)] to experiment. We confirmed that our flow equation describes the superplasticity very well. The curve of strain rate sensitivity m (=${\partial}\;In\;f/{\partial}\;In\;\dot{s})\;vs.\;-In\dot{s}$, where f and s are stress and strain rate, respectively, showed two peaks corresponding to flow unit gl and g2, the separation of the two peaks is determined by the difference between ${\beta}_{g1}\;and\;{\beta}_{g2}$. The condition of superplasticity is also determined by ${\beta}_{gj}$, which satisfies $\dot{s}_{mj}{\leqslant}1.53}{\beta}_{gj}$ [Eq.(13)], where $\dot{s}_{mj}$ is the s of the jth unit at the peak. The grain size dependence of ${\beta}_{gj}$ is described by $ln({\beta}_{gj})^{-1}$=alnx+b [Eq. (16)], where x is the grain size, and a and b are constants. The activation enthalpy for each flow unit, ${\Delta}H_{gj}^{\neq}$ was also determined from the temperature dependence of ${\beta}_{gj}$ which is proportional to the relaxation time of the j th unit. Since the superplasticity is determined by Eq. (13), and since ${\beta}_{gj}$ and ${\Delta}H_{gj}^{\neq}$ are related, we obtained the conclusion that superplasticity occurs in the system having small ${\Delta}H_{gj}^{\neq}$ values. The Aej values were equal to the activation enthalpies of grain boundary self-diffusion of the component atoms of the alloys, this accords with our proposed flow mechanism. The ${\Delta}H_{gj}^{\neq}$ value increases with grain size as expected from Eq. (16).