• 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 Society of Industry Convergence
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• v.6 no.4
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• pp.367-371
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• 2003

In order to determine the effective way of measuring the Mode I stress intensity factor for a material containing a two-dimensional surface crack by means of the alternating current potential drop(ACPD) technique, the change in magnetic flux density between crack surfaces and above the specimen surface due to load was studied theoretically. The magnetic flux density in the air between crack surfaces is uniform and above the specimen surface is not changed by increasing the load in the material. Therefore, the change in potential drop due to load in a measuring system which was designed to induce a large amount of electro-motive force was caused by the change in internal inductance of material, the change in the mutual inductance between internal inductance of material and measuring system and the change in the mutual inductance between internal inductance of material and power supply line.

• Rapid Communication in Photoscience
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• v.5 no.1
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• pp.8-10
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• 2016

The potential curves of OH bonds of liquid water are inhomogeneous because of a variety of interactions with other molecules and this leads to a wide distribution of vibrational frequency which hampers our understanding of the structure and dynamics of water molecules. Mixed quantum/classical (QM/CM) calculation methods are powerful theoretical techniques to help us analyze experimental data of various vibrational spectroscopies to study such inhomogeneous systems. In a type of those approaches, the interaction energy between OH bonds and other molecules is approximately represented by the interaction between the charges located at the appropriate interaction sites of water molecules. For this purpose, we re-calculated the values of charges by comparing the approximate interaction energies with quantum chemical interaction energies. We determined a set of charges at the TIP4P charge sites which better represents the quantum mechanical potential curve of OH bonds of liquid water.

• Journal of the Korean Institute of Illuminating and Electrical Installation Engineers
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• v.17 no.2
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• pp.41-48
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• 2003

To make a efficient grounding facilities, it is very important to assume electrical potential distribution and grounding resistance previously in grounded electrode circumference, when the current flow to grounded electrode. In this paper, grounding resistance analyzed from grounding surface electrical potential in grounded rectangular electrode plate is compared to grounding resistance by theoretical expression and grounding resistance measured by simulated experiment in the water tank.

• Journal of the Korea Institute of Military Science and Technology
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• v.11 no.3
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• pp.154-160
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• 2008

We investigated molecular polarity by using theoretical means and comparing empirical solvent polarity. Our approach employed electrostatic potentials at the molecular surface calculated by density functional methods. A number of molecular descriptors related to molecular polarities were computed from molecular surface electrostatic potentials. Among computed molecular descriptors, the most positive electrostatic potential provided the best correlation with the empirical solvent polarities. A regression equation was developed in order to predict molecular polarities of molecules whose experimental solvent polarities were unknown. The new regression equations were utilized in estimating solvent polarities of cubane derivatives which are considered important precusors of high-energy density meterials.

• Proceedings of the Korean Radioactive Waste Society Conference
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• 2005.11b
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• pp.86-91
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• 2005

A metal product obtained from an electrolytic reduction process, possesses less volume and radioactivity than those of the unprocessed spent oxide fuels. The chemical composition of the metal product varies according to the process condition. In this work, a basic study was performed to evaluate the chemical forms of the spent oxide fuel components in an electrolytic reduction process with the operation conditions. One of the most important operation conditions is the cell potential applied for the reduction cell. It is expected that $PU_{2}O_3$ is difficult to reduce even though the cell potential is negative enough to reduce the lithium oxide when the activity of $Li_{2}O$ exceeds 0.003. The reduction of actinide oxides via the reduction of $Li_{2}O$ is assumed to have a greater reduction yield than a direct reduction of the actinide oxides.

• Journal of the Korean Society for Aviation and Aeronautics
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• v.15 no.3
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• pp.1-5
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• 2007

In this paper, effective thermal conductivities of water-based Al203-nanofluids with low concentration from 0.01 vol. % to 0.3 vol. % are experimentally obtained by transient hot wire method (THWM). The water-based Al203-nanofluids are manufactured by two-step method which is widely used. To examine suspension and dispersion characteristics of the water-based A1203-nanofluids, Zeta potential as well as transmission electron micrograph (TEM) is observed. We confirm the manufactured Al203-nanofluids have good suspension and dispersion. The effective thermal conductivities of the water-based Al203-nanofluids with low concentration are enhanced up to 1.64% compared with that of DI water at $21^{\circ}C$. In addition, experimental results are compared with theoretical results from Jang and Choi model.

• Journal of the Korean Society of Industry Convergence
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• v.7 no.1
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• pp.129-132
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• 2004

In order to determine the effective way of measuring the Mode I stress intensity factor, $K_I$, by means of the alternating current potential drop(ACPD) technique for a material containing a two-dimensional surface crack, the change in magnetic flux density above the cracked specimen surface was studied experimentally. The change in magnetic flux in the air above the cracked specimen made of aluminum alloy is measured by changing the load by four-point bending. The magnetic flux in the air is almost not changed by increasing the load in teh specimen. The change in potential drop due to load is not caused by the change in electro-motive force induced in the coiled measuring system. This experimental result agree to the result of theoretical analysis in reference 7).

• Proceedings of the KIEE Conference
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• 1998.07e
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• pp.1644-1646
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• 1998

High-Smokestacks have been the symbol of the thermal power plant. Those cause the thermal power plant to be damaged by lightening for reaching several hundreds meter. In this paper, we investigated the accident of low-voltage source circuit due to grounding potential rise by lightening via high-smokestack in practically driving power plant, described examination into the cause and the impulse analysis. We analysed the transient voltage by EMTP(ElectroMagnetic Transient Program) via modeling the grounding system of power plant. This theoretical results coincided with practical accidental state. Therefore, it was verified that we could apply the grounding system of power plant and substation with the distribution-circuit analysis(EMTP).

• Journal of Power System Engineering
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• v.17 no.5
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• pp.44-51
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• 2013

This paper proposes and analyzes recycling of optical phonons emitted by nonradiative decay, which is a major thermal management concern for high-power light emitting diodes (LED), by introducing an integrated, heterogeneous barrier cooling layer. The cooling is proportional to the number of phonons absorbed per electron overcoming the potential barrier, while the multi-phonon absorption rate is inversely proportional to this number. We address the theoretical treatment of photon-electron-phonon interaction/transport kinetics for optimal number of phonons (i.e., barrier height). We consider a GaN/InGaN LED with a metal/AlGaAs/GaAs/metal potential barrier and discuss the energy conversion rates. We find that significant amount of heat can be recycled by the barrier transition cooling layer.