• 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.

• Bulletin of the Korean Chemical Society
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• v.34 no.11
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• pp.3265-3268
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• 2013

The multi-hydrogen bonded systems with the solvated electrons are investigated at the B3LYP/6-311++$G^{**}$ basis set level. The symmetrical linear geometrical characteristic is common for the dimer systems, while for the tetramer system, the tetrahedron configuration is generated. The NBO charge analyses demonstrate that the multi-hydrogen-multi-electron (mH-ne) coupling exist in these anion systems, as is supported by the electrostatic potential and the molecular orbital analyses. The positive chemical shift value of the central hydrogen ($H_c$) and the negative chemical shift value of the terminal hydrogen ($H_t$) indicate that the $H_c$ is electronegative while the $H_t$ is electropositive, respectively. Strong coupling between two central hydrogen atoms is demonstrated by the large spin-spin coupling constants. The solvated electron donates significant contributions for the stability of these systems.

• Proceeding of EDISON Challenge
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• 2013.04a
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• pp.125-137
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• 2013

2012년 G 단백질 연결 수용체(G-Protein Coupled Receptors ; GPCR) 연구가 노벨 화학상을 받았다. 상당히 많은 병과 관련되어 있어 잠재력이 크고, 많은 연구가 진행 중이다. 현재 리간드와 단백질간의 정전기적 포텐셜 연구를 통한 예측 연구가 진행되고 있지만, GPCR과 리간드 간의 연구에서 아직 리간드의 전하를 통한 단백질과 리간드간의 상호작용 예측 연구가 되어 있지 않다. 그렇기 때문에 이번 연구에서는 8가지 방법으로 전하(charge)를 띠게 하여서 단백질과 리간드의 상호작용을 계산을 통하여 예측하여 보았다.

• Journal of the Korean Society of Safety
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• v.20 no.3 s.71
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• pp.42-46
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• 2005

The static electricity by thinner flow and discharge energy is investigated experimentally for the purpose of preventing the electrostatic discharge and damage. Test system for evaluating streaming electrification consists of a teflon pipe, a reservoir tank a pump, flowmeters and an electrometer. When dielectric liquid flows through a pipe from one vessel to another, the potential difference generated in the collecting vessel is due to the accumulation of charges. These charges result from the convection of a part of the electrical double layer existing in the tube at the contact between the liquid and the inner wall. When the fluid velocity increases, the electric current increases proportionally. The charging current and accumulated charges by streaming electrification at the thinner velocity of 40cm/s are measured a range of 5 nA and $0.27{\mu}C$ respectively. This amount of static discharge energy generated by streaming electrification is enough to ignite flammable solvent. Therefore surface electric potential should decrease by using electrostatic shielding and ground.

• Journal of the Korean Chemical Society
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• v.44 no.3
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• pp.184-189
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• 2000

ab initio molecular orbitaI calculation is performed to estimate the substituent effects for meta-substituted pyridines. Electrostatic potentials are obtained from ab initio wavefunctions of the optimized structures for the meta-substituted pyridines. Electrostatic potenhals are shown to be minimum at nitrogen atom of pyridines. The potenttial minima are good correlated with the substituent constants, ${\sigma}_m$ and with the ${\Delta}pK_a$, respectively. It is found that the electrostatic potential minima can be used as a useful measure of substituent effects.

• Transactions of the Korean Society of Mechanical Engineers B
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• v.27 no.11
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• pp.1542-1547
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• 2003

Although dielectric barrier discharge (DBD) in air has been applied to a wider range of aftertreatment processes for HAPs (Hazardous Air Pollutants), due to its high electron density and energy, its potential use as precharging dust particles is not well known. In this work, we measured size distributions of bimodal aerosol particles and estimated collection efficiency of the particles by an electrostatic precipitator (ESP) using DBD as particle charger. To examine the particle collection with DBD charger, nano size particles of NaCl(20∼100nm) and DOS (50∼500nm) were generated by a tube furnace and an atomizer, respectively. For experimental conditions of 60㎐, 11㎸ and 60 lpm, the particle collection efficiency for the hybrid system was over 85%, based on the number of particles captured.

• Proceedings of the KSME Conference
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• 2003.04a
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• pp.1435-1440
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• 2003

Although Dielectric Barrier Discharge (DBD) in air has been applied to a wider range of aftertreatment processes for HAPs(Hazardous Air Pollutants), due to its high electron density and energy, its potential use as precharging dust particles is not well known. In this work, we measured size distributions of bimodal aerosol particles and estimated collection efficiency of the particles by electrostatic precipitator(ESP) using DBD as particle charger. To examine the particle collection with DBD charger, nano size particles of NaCl($20{\sim}100$ nm) and DOS($50{\sim}800$ nm) were generated by tube furnace and atomizer, respectively. For experimental conditions of 60 Hz, 11 kV, and 60 lpm, the particle collection efficiency for the hybrid system comprising DBD charger and ESP was over 85 %, based on the number of particles captured.

• Korean Journal of Air-Conditioning and Refrigeration Engineering
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• v.13 no.12
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• pp.1205-1213
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• 2001

The electrical characteristics and particle collection efficiency of a wide-plate spacing electrostatic precipitator are numerically investigated, and the results are compared with those obtained experimentally. The electric potential and field strength near the collection plate increase with increasing the plate spacing. The electric field strength of a discharge electrode of a twisted pin type is larger than that of a rectangular type. As the roughness factor of the discharge electrode wire becomes small, or the plate spacing becomes narrow, the corona current of the precipitator increases. The numerical results agree well with those obtained from experimental method.

• The Transactions of The Korean Institute of Electrical Engineers
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• v.63 no.10
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• pp.1417-1422
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• 2014

Using a parallel plate DC plasma system was prepared. Using this equipment, we investigated the basic discharge characteristics of DC argon plasma in terms of electron density, temperature, voltage and current waveforms and plasma potential. The effects of the electrode gap distance, input voltage, ballast resistance and pressure were measured using electrostatic probe. Plasma simulation using fluid approximation has been performed. External circuit effects was included in the simulation. Measured and calculated current voltage characteristics show similar tendencies.

• Bulletin of the Korean Chemical Society
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• v.16 no.10
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• pp.915-923
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• 1995

The parameters for an empirical net atomic charge calculation method, Modified Partial Equalization of Orbital Electronegativity (MPEOE), were determined for the atoms in organosilicon compounds and zeolites. For the organosilicon family, the empirical parameters were determined by introducing both experimental and ab initio observables as constraints, these are the experimental and ab initio dipole moments, and the ab initio electrostatic potential of the organosilicon molecules. The Mulliken population was also introduced though it is not a quantum mechanical observable. For the parameter optimization of the atoms in the aluminosilicates, the dipole moments and the electrostatic potentials which calculated from the 6-31G** ab initio wave function were used as constraints. The empirically calculated atomic charges of the organosilicons could reproduce both the experimental and the ab inito dipole moments well. The empirical atomic charges of the aluminosilicates could reproduce the ab initio electrostatic potentials well also.