• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2010년 춘계학술대회논문집
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• pp.103-108
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• 2010

This article presents computational fluid dynamics (CFD) simulations of nanoparticle movements and flow characteristics in laboratory-scale electrostatic precipitator (ESP) without corona discharge, and for simulation, it uses the commercial CFD program(CFD-ACE) including electrostatic theory and Lagrangian-based equation for nanoparticle movement. For validation of CFD results, a simple cylindrical type of ESP is simulated and numerical prediction shows fairly good agreement with the analytical solution. In particular, the present study investigates the effect of particle diameter, inlet flow rate, and applied electric potential on particle collection efficiency and compares the numerical prediction with the experimental data, showing good agreement. It is found that the particle collection efficiency decreases with increasing inlet flow rate because the particle detention time becomes shorter, whereas it decreases with the increase in nanoparticle diameter and with the decrease of applied electric voltage resulting from smaller terminal electrostatic velocity.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.2906-2910
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• 2014

This report introduces Gaussian electrostatic models (GEMs) to account for charge penetration effects in water-water interactions, allowing electrostatic interactions to be accurately described. Three different Gaussian electrostatic models, GEM-3S, GEM-5S, and GEM-6S are designed with s-type Gaussian functions. The coefficients and exponents of the Gaussian functions are optimized using the electrostatic potential (ESP) fitting procedure based on that of the MP2/aug-cc-pVTZ method. The electrostatic energies of ten different water dimers that were calculated with GEM-6S agree well with the results of symmetry-adapted perturbation theory (SAPT), indicating that this designed model can be effectively applied to future water models.

• Applied Science and Convergence Technology
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• 제26권6호
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• pp.184-188
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• 2017

Polymer deposition pattern on the ceramic lid surface is analyzed by numerical modeling. Assumption was made that is affected by gas flow pattern from the horizontal and vertical nozzles, temperature profile from the finger-like branches made of graphite and electrostatic potential effect. Calculated results showed gas flow dynamics is less relevant than two others. Temperature and electrostatic effects are likely determining the polymer deposition pattern based on our numerical simulation results.

• Bulletin of the Korean Chemical Society
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• 제10권6호
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• pp.585-591
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• 1989

The effects of the charged metal on the overall electrostatic potential profiles and the capacitances of the electrical double layer are brought out. A model with a simplified jellium and a point-charged electrolyte is utilized in the present calculations. Electrons are assumed not to penetrate electrode surface due to a strong screening of electrolyte at the interface. Electron density functions and ion density functions are obtained, which are also based upon the Poisson equation and Boltzmann equation on either side of the interface. A complete potential profile starting from bulk electrode and ending at bulk electrolyte is obtained by connecting the two potential profiles (one inside the metal electrode, the other inside the electrolyte) with proper boundary conditions. In spite of the simplicity of the model, the present model reveals the importance of the effect of the charged metal on the electrostatic potential profile and the electrical double layer capacitances. The results are discussed and compared with the predictions by Gouy Chapman theory.

• Bulletin of the Korean Chemical Society
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• 제33권9호
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• pp.2855-2860
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• 2012

The coating N-acetyl cysteine (NAC) on gold surfaces may be used to design the distribution of either gold particle adsorbed to the $ZrO_2$ surface or vice versa by adjusting the electrostatic interactions. In this study, it was performed to find out electrostatic properties of the NAC-coated-gold surface and the $ZrO_2$ surface. The surface forces between the surfaces were measured as a function of the salt concentration and pH value using the AFM. By applying the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory to the surface forces, the surface potential and charge density of the surfaces were quantitatively acquired for each salt concentration and each pH value. The dependence of the potential and charge density on the concentration was explained with the law of mass action, and the pH dependence was with the ionizable groups on the surface.

• 대한화학회지
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• 제43권4호
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• pp.378-383
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• 1999

파라-치환 피리딘의 치환기 효과를 조사하기 위하여 Ab initio 계산을 수행하였다. 여러 치환 피리딘의 최적화 된 구조로부터 정전기전위를 계산한 결과 피리딘의 질소 원자에서 최소값을 나타내었으며, 최소정전기전위 값은 Hammett 치환기 상수, ${\sigma}_p$ 및 ${\Delta}pKa$와 홀륭한 상관성이 있음을 알았다. 그 결과 최소정전기전위가 치환기 효과를 나타내는 척도로 사용될 수 있음을 알 수 있었다.

• Bulletin of the Korean Chemical Society
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• 제30권4호
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• pp.902-906
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• 2009

It is found that that the coating N-acetyl cysteine (NAC) on gold surfaces may be used to design the distribution of either gold particle adsorbed to the $TiO_2$ surface or vice versa by adjusting the electrostatic interactions. In this study, we investigated electrostatic properties of the NAC-coated-gold surface and the $TiO_2$ surface. The surface forces between the surfaces were measured as a function of the salt concentration and pH value using the AFM. By applying the Derjaguin-Landau-Verwey-Overbeek (DLVO) theory to the surface forces, the surface potential and charge density of the surfaces were quantitatively acquired for each salt concentration and each pH value. The surface potential and charge density dependence on the salt concentration was explained with the law of mass action, and the pH dependence was with the ionizable groups on the surface.

• 약학회지
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• 제33권2호
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• pp.87-100
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• 1989

Salicylic acids as anti-inflammatory agents were analyzed by ab initio, quantum chemical methods to study the possible modes of binding to the receptor. As the result of multiple regression analysis of reactivity indices and interpretation of normalized frontier orbital charges of drugs, potency seems to be related to energy of HOMO and LUMO at the 5 position of benzene ring, and in the 5-phenyl substituted case, the para position of substituting ring is important. The binding occurs first at the positive site of its receptor. The charge density exhibited by the frontier orbitals suggests that charge moves from receptor site to carboxyl group. The electrostatic orientation effect makes an important contribution to the binding of the active molecules to their receptors. Also the electrostatic potential model may be able to rationalize the source of activity or inactivity of the drugs under investigation.

• 멤브레인
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• 제13권1호
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• pp.37-46
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• 2003

하전된 멤브레인 미세기공으로 유체가 흐르는 경우는 계면동전기 효과가 작용하게 된다. 비선형 Poisson-Boltzmann 전기장과 흐름에 의해 유발되는 전기장 사이의 정전상호작용을 운동방정식의 외부작용 힘으로 고려하였다. 유한차분법으로 정전위 분포를 우선 산출하고, 이어서 Green 함수로 슬릿형 기공에 대한 Navier-Stokes 식의 해석해를 구하였다. 계면동전기적 유동에 의한 흐름전위를 관련된 물리화학적 인자들의 함수로 유도되는 해석적인 명확한 표현으로 제시하였다. 전기이중층, 표면전위, 그리고 기공벽면의 하전조건의 영향에 따른 유속분포와 흐름전위 변화를 고찰하였다 계산결과, 전기이중층 두께나 표면전위가 증가함에 따라 평균유속은 감소하는 반면에 흐름전위는 증가하였다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.96-96
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• 2016

Nanotechnology mostly employs nano-materials and nano-structures with distinctive properties based on their size, structure, and composition. It is quite difficult to produce nano-materials and nano-structures with identical sizes, structures, and compositions in large quantities, because of spatiotemporal fluctuation of production processes. In other words, fluctuation is the bottleneck in nanotechnology. We propose three strategies to suppress such fluctuations: employing 1) difference between linear and nonlinear phenomena, 2) difference in time constants, and 3) nucleation as a bottleneck phenomenon. We are also developing nano- and micro-scale guided assembly using plasmas as a plasma nanofabrication.1-5) We manipulate nano- and micro-objects using electrostatic, electromagnetic, ion drag, neutral drag, and optical forces. The accuracy of positioning the objects depends on fluctuation of position and energy of an object in plasmas. Here we evaluate such fluctuations and discuss the mechanism behind them. We conducted in-situ evaluation of local plasma potential fluctuation using tracking analysis of fine particles (=objects) in plasmas. Experiments were carried out with a radio frequency low-pressure plasma reactor, where we set two quartz windows at the top and bottom of the reactor. Ar plasmas were generated at 200 Pa by applying 13.56MHz, 450V peak-to-peak voltage. The injected fine particles were monodisperse methyl methacrylate-polymer spheres of $10{\mu}m$ in diameter. Fine particles were injected into the reactor and were suspended around the plasma/sheath boundary near the powered electrode. We observed binary collision of fine particles with a high-speed camera. The frame rate was 1000-10000 fps. Time evolution of their distance from the center of mass was measured by tracking analysis of the two particles. Kinetic energy during the collision was obtained from the result. Potential energy formed between the two particles was deduced by assuming the potential energy plus the kinetic energy is constant. The interaction potential is fluctuated during the collision. Maximum amplitude of the fluctuation is 25eV, and the average is 8eV. The fluctuation can be caused by neutral molecule collisions, ion collisions, and fluctuation of electrostatic force. Among theses possible causes, fluctuation of electrostatic force may be main one, because the fine particle has a large negative charge of -17000e and the corresponding electrostatic force is large compared to other forces.