• 제어로봇시스템학회:학술대회논문집
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• 2005.06a
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• pp.129-133
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• 2005

In this paper, first the thermodynamic model is presented to one of the super heaters and sprays of the Nekka power plant and then its unknown parameters are identified according to the registered data of the power plant. SCO control method is introduced to control the external steam temperature of super heater. Finally the conventional method in power plant for controlling external steam temperature of super heater is compared with new method and their performances are presented..

• Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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• 2012.10a
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• pp.577-582
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• 2012

Recently, noise reduction of air-conditioner is one of the important design factors for high quality product. Especially, customer complaints arise due to noise problem of the outdoor unit. After the operation of air-conditioner start, noise level of outdoor unit is increased gradually and sometimes abnormal noise occurs until it reaches steady state condition. The aim of this paper is to investigate the relation between noise of outdoor unit and thermodynamic properties of cycle at transient condition of room air-conditioner. In order to find out the noise characteristics of outdoor unit, noise and vibration measurements are carried out. Also, the thermodynamic properties of compressor and heat exchanger are measured by using temperature and pressure sensors and experimental results are discussed. Finally, we find out the relation between noise and cycle properties at starting of room air-conditioner and the improvement method to reduce noise level is proposed.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.21 no.4
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• pp.427-438
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• 2023

Thermodynamic sorption modeling can enhance confidence in assessing and demonstrating the radionuclide sorption phenomena onto various mineral adsorbents. In this work, Ca-montmorillonite was successfully purified from Bentonil-WRK bentonite by performing the sequential physical and chemical treatments, and its geochemical properties were characterized using X-ray diffraction, Brunauer-Emmett-Teller analysis, cesium-saturation method, and controlled continuous acid-base titration. Further, batch experiments were conducted to evaluate the adsorption properties of Cs(I) and Sr(II) onto the homoionic Ca-montmorillonite under ambient conditions, and the diffuse double layer model-based inverse analysis of sorption data was performed to establish the relevant surface reaction models and obtain corresponding thermodynamic constants. Two types of surface reactions were identified as responsible for the sorption of Cs(I) and Sr(II) onto Ca-montmorillonite: cation exchange at interlayer site and complexation with edge silanol functionality. The thermodynamic sorption modeling provides acceptable representations of the experimental data, and the species distributions calculated using the resulting reaction constants accounts for the predominance of cation exchange mechanism of Cs(I) and Sr(II) under the ambient aqueous conditions. The surface complexation of cationic fission products with silanol group slightly facilitates their sorption at pH > 8.

• Journal of the Korean Chemical Society
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• v.6 no.2
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• pp.133-142
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• 1962

This study was carried out to investigate the lead-bismuth-sodium ternary system which a basis of the Dittmer method as a part of "the fundamental study of pyrometallurgical debismuthizing of lead". Thermodynamic properties of each liquid Pb-Bi, Pb-Na binaries as well as liquid Pb-Bi-Na ternary solution were measured by e.m.f. of these concentration cells, and those of each component were also determined. Furthermore, iso-activity lines including Pb rich side composition of Pb-Bi-Na ternary solution were determined. The relationship between those thermodynamic characteristics and tendency of intermetallic compound formation was discussed through the above experiments.

• Journal of the Korean Chemical Society
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• v.57 no.4
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• pp.461-471
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• 2013

Optimized geometrical structure, atomic charges, molecular electrostatic potential, nonlinear optical (NLO) effects and thermodynamic properties of the title compound N-(2,5-methylphenyl)salicylaldimine (I) have been investigated by using ab initio quantum chemical computational studies. Calculated results showed that the enol form of (I) is more stable than keto form. The solvent effect was investigated for obtained molecular energies, hardneses and the atomic charge distributions of (I). Natural bond orbital and frontier molecular orbital analysis of the title compound were also performed. The total molecular dipole moment (${\mu}$), linear polarizability (${\alpha}$), and first-order hyperpolarizability (${\beta}$) were calculated by B3LYP method with 6-31G(d), 6-31+G(d,p), 6-31++G(d,p), 6-311+G(d) and 6-311++G(d,p) basis sets to investigate the NLO properties of the compound (I). The standard thermodynamic functions were obtained for the title compound with the temperature ranging from 200 to 450 K.

• Journal of the Korean Magnetic Resonance Society
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• v.23 no.2
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• pp.40-45
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• 2019

The phase transition temperatures and thermodynamic properties of $(NH_4)_2MnCl_4{\cdot}2H_2O$ grown by the slow evaporation method were studied using differential scanning calorimetry and thermogravimetric analysis. A structural phase transition occurred at temperature $T_{C1}$ (=264 K), whereas the changes at $T_{C2}$ (=460 K) and $T_{C3}$ (=475 K) seemed to be chemical changes caused by thermal decomposition. In addition, the chemical shift and the spin-lattice relaxation time $T_{1{\rho}}$ were investigated using $^1H$ magic-angle spinning nuclear magnetic resonance (MAS NMR), in order to understand the role of $NH_4{^+}$ and $H_2O$. The rise in $T_{1{\rho}}$ with temperature was related to variations in the symmetry of the surrounding $H_2O$ and $NH_4{^+}$.

• Journal of Energy Engineering
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• v.23 no.4
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• pp.215-222
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• 2014

A theory-based methodology for describing the thermodynamic properties of molecular nitrogen is presented. The results obtained indicate a successful application of a fully consistent statistical method for the description of a molecular system in different phase states. The method employs a density of states equation for solid nitrogen and a perturbation potential for gaseous and liquid nitrogen. The main characteristics of the calculation method include the need for a minimal number of initial data and the absence of fitting parameters. The adequacy of the physical model that is the basis for the method allows a description of existing experimental data and the peculiarities of the thermodynamic properties.

• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.363-371
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• 2008

As a computational method for the discovery of the effective agonists for PPARd, we address the usefulness of molecular dynamics free energy (MDFE) simulation with explicit solvent in terms of the accuracy and the computing cost. For this purpose, we establish an efficient computational protocol of thermodynamic integration (TI) that is superior to free energy perturbation (FEP) method in parallel computing environment. Using this protocol, the relative binding affinities of GW501516 and its derivatives for PPARd are calculated. The accuracy of our protocol was evaluated in two steps. First, we devise a thermodynamic cycle to calculate the absolute and relative hydration free energies of test molecules. This allows a self-consistent check for the accuracy of the calculation protocol. Second, the calculated relative binding affinities of the selected ligands are compared with experimental IC50 values. The average deviation of the calculated binding free energies from the experimental results amounts at the most to 1 kcal/mol. The computational efficiency of current protocol is also assessed by comparing its execution times with those of the sequential version of the TI protocol. The results show that the calculation can be accelerated by 4 times when compared to the sequential run. Based on the calculations with the parallel computational protocol, a new potential agonist of GW501516 derivative is proposed.

• Journal of Electrochemical Science and Technology
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• v.2 no.1
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• pp.20-25
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• 2011

This work focuses on the behavior of the overpotential increase due to a utilization rise in a molten carbonate fuel cell. The behavior is generally explained by Nernst loss, which is a kind of voltage loss due to the thermodynamic potential gradients in a polarization state due to the concentration distribution of reactant species through the gas flow direction. The evaluation of Nernst loss is carried out with a traditional experimental method of constant gas utilization (CU). On the other hand, overpotential due to the gas-phase mass-transport resistance at the anode and cathode shows dependence on the utilization, which can be measured using the inert gas step addition (ISA) method. Since the Nernst loss is assumed to be due to the thermodynamic reasons, the voltage loss can be calculated by the Nernst equation, referred to as a simple calculation (SC) in this work. The three values of voltage loss due to CU, ISA, and SC are compared, showing that these values rise with increases in the utilization within acceptable deviations. When we consider that the anode and cathode reactions are significantly affected by the gas-phase mass transfer, the behavior strongly implies that the voltage loss is attributable not to thermodynamic reasons, namely Nernst loss, but to the kinetic reason of mass-transfer resistance in the gas phase.

• Bulletin of the Korean Chemical Society
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• v.31 no.10
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• pp.2897-2902
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• 2010

Seven fully optimized geometries of 3,6-dihydrazino-1,2,4,5-tetrazine (DHT) dimers have been obtained with density functional theory (DFT) method at the B3LYP/$6-311++G^{**}$ level. The intermolecular interaction energy was calculated with zero point energy (ZPE) correction and basis set superposition error (BSSE) correction. The greatest corrected intermolecular interaction energy of the dimers is $-23.69\;kJ{\cdot}mol^{-1}$. Natural bond orbital (NBO) analysis is performed to reveal the origin of the interaction. Based on the vibrational analysis, the changes of thermodynamic properties from the monomers to dimer with the temperature ranging from 200.0 K to 800.0 K have been obtained using the statistical thermodynamic method. It was found that the hydrogen bonds dominantly contribute to the dimers, while the binding energies are not only determined by hydrogen bonding. The dimerization process can not occur spontaneously at given temperatures.