• 대한화학회지
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• 제56권2호
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• pp.195-200
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• 2012

In this study we present a new approach for computing the partial atomic charge derived from the wavefunctions of molecules. This charge, which we call the "y_charge", was calculated by taking into account the energy level and orbital populations in each molecular orbital (MO). The charge calculations were performed in the software, which was developed by us, developed using the C# programming language. Partial atomic charges cannot be calculated directly from quantum mechanics. According to a partitioning function, the electron density of constituent molecular atoms depends on the electrostatic attraction field of the nucleus. Taking into account the Boltzmann population of each MO as a function of its energy and temperature we obtain a formula of partial charges.

• 통합자연과학논문집
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• 제3권4호
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• pp.226-230
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• 2010

Calculation of partial charge is important in chemistry. However, because there are many methods developed, it is of considerable interest to know how to calculate and apply properly to address various chemical problems. For basis set, usually double zeta quality is acceptable, and double zeta polarization function would be enough for most cases. To describe electronic state more accurately, Many electron configurations would be necessary to describe highly strained or anionic species. The NPA population introduced new concept about amide bonds, i.e., the planar geometry of nitrogen atom may not come from resonance, but from the lowering of p-orbital energy by electronegative carbonyl carbon atom. The issues for hypervalent atomic charges was also addressed by various charge derivation scheme. When the charge schemes were applied to organolithium compounds, the ionic nature of boding was revealed. This comes from the fact that previous Mulliken partial atomic charges overemphasized the covalent character, wihout much justification. The other partial charge derivation schemes such as NPA(natural population analysis), IPP (Integrated Projected Population) showed that much more ionic picture. ESP potential derived charges are generally believed to be suitable to describe intermolecular interactions, therefore they are used for molecular dynamics simulations and CoMFA (comparative molecular field analysis). The charge derivation schemes using multipole polarization was mainly applied to reproduce experimental infrared spectroscopy. In some reports these schemes are also suitable for intermecular electrostatic interactions. Charges derived from electron density gradient have shown the some bonds are not straight, but actually bent. The proper choice of charge-calculation method along with suitable level of theory and basis set are briefly discussed.

• 통합자연과학논문집
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• 제3권4호
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• pp.231-236
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• 2010

Partial charge is an important and fundamental concept which can explain many aspects of chemistry. Since a molecule can be regarded as neclei surrounded by electron cloud, there is no way to define a partial charge accurately. Nevertheless, there have been many attempts to define these seemingly impossible parameters, since they would facilitate the understanding of molecular properties such as molecular dipole moment, solvation, hydrogen bonding, molecular spectroscopy, chemical reaction, etc. Common methods are based on the charge equalization, orbital occupancy, charge density, and electric multipole moments, and electrostatic potential fitting. Methods based on the charge equalization using electronegativity are very fast, and therefore they have been used to study many compounds. Methods to subdivide orbital occupancy using basis set conversion, relies on the notion that molecular orbitals are composed of atomic orbitals. The main idea is to reduce overlap integral between two nuclei using converted orthogonal basis sets. Using some quantum mechanical observables like electrostatic potential or charge multipole moments. Using potential grids obtained from wavefunction, partial charges can be fitted. these charges are most useful to describe intermolecular electrostatic interactions. Methods to using dipole moment and its derivatives, seems to be sensitive the level of theory, Dividing electron density using density gradient being the most rigorous theoretically among various schemes, bears best potential to describe the charge the most adequately in the future.

• Journal of Electrical Engineering and Technology
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• 제10권5호
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• pp.2089-2098
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• 2015

With the continuous development in insulation of electrical equipment design, the reliability of the system has been enhanced. However, in the manufacturing process and during operation under continues stresses introduce local defects, such as voids between interfaces that can responsible to occurrence of partial discharge (PD), electric field distortion and accumulation of charges. These defects may lead to localize corrosion and material degradation of insulation system, and a serious threat to the equipment. A model of three layers of PI film with air gap is presented to understand the influence of interface and voids on exploitation conditions such as strong electrical field, PD activity and charge movement. The analytical analysis, and experimental results are good agreement and show that the lose contact between interfaces accumulate more residual charges and in consequences increase the electric field intensity and accelerates internal discharges. These residual charges are trapped charges, injected by the electrodes has often same polarity, so the electric field in cavities increases significantly and thus partial discharge inception voltage (PDIV) decreases. Contrary, number of PD discharge quantity increases due to interface. Interfacial polarization effect has opposite impact on electric field and PDIV as compare to void.

• 대한전기학회논문지:전기물성ㆍ응용부문C
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• 제52권7호
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• pp.310-313
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• 2003

The purpose of this paper is to evaluate the effects of pre-formed space charges by DC stress on partial discharge(PD) characteristics in XLPE. We have suggested a modified pulsed electro-acoustic(PEA) method and successfully measured both space charge distribution and current simultaneously. It has been demonstrated that the PD patterns are strongly influenced by the pre-formed space charge distributions, which are hardly disappeared up to AC 8㎸ in electrode configuration including air gap between XLPE layer and electrode. From the results, it could be said that the pre-formed space charges by DC stress can play harmful and dangerous roles in insulating system under AC operating voltages because of the field distortion and localization due to the pre-formed space charge.

• Bulletin of the Korean Chemical Society
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• 제16권10호
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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.

• Journal of Electrical Engineering and Technology
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• 제6권5호
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• pp.677-683
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• 2011

The present paper describes the setup of standard partial discharge calibrator for measuring partial discharge and estimating uncertainties. The standard PD calibrator was designed and set up, consisting of a digital pulse generator, capacitor modules, and a digital oscilloscope controlled by software developed in the laboratory. Using this software, averages of charges and rising times and their standard deviations in the measured pulses can also be calculated. The standard PD calibrator generates five types of pulses: single, double, random, oscillating, and long-rising. The coefficient sensitivities to estimate the uncertainties of pulses were extracted in the model circuit of the standard PD calibrator. The uncertainties of charges and rising times in pulses of the standard PD calibrator were estimated with single pulses. These values were 0.3%-1.4% in charges and 1.9%-7.0% in rising time; however, these values are lower than the limit values in IEC 60270.

• 한국환경과학회지
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• 제3권1호
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• pp.57-64
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• 1994

On the basis of the principle of Bratch's electronegativity equalization, we calculated group partial charges and group electronegativities for nonionic surfactants with Pauling's elecoonegativity parameters by using numerical calculation method. From calculated outputs we have investigated structural stability of micelle, characteristics of hydrophilic and hydrophobic groups, and relation between CMC(Critical Micelle Concentraion) and group partial charge and group electronegativity of hydrophilic and hydrophobic groups for nonionic surfactants. We have known that CMC by micelle formation depends upon group partial charge and group electronegativity of hydrophilic and hydrophobic groups for surfactants. Also, the structural stability of micelle in H2O solution is related to the electric double layer by the hydrophilic group of nonionic surfactants with H atoms in water CMC is diminished by the decrease of repeating units in hydrophilic group at constant hydrophobic group and is diminished by the increments of alkyl chains in hydrophobic group at constant hydrophilic group for nonionic surfactants. In conclusion, CMC is diminished because there is no electrostatic repulsion and is diminished of Debye length by the increments of partial charge of hydrophobic group.

• 한국환경과학회지
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• 제9권5호
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• pp.403-408
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• 2000

On the basis of theory of Bratsch's electronegativity equalization the electronegativity equalization the group electronegativities and the group partial charges for cationic and amphoteric surface and amphoteric surfactants could be calculated using Pauling's electronegativity parameters. From calculated output we have investigated relationships between CMC(critical micelle concentration) and partial charge and group electronegativity of hydrophilic and hydrophobic groups structural stability of micelle for cationic and amphoteric surfactants. As a result CMC depends upon partial charge and electronegativity of hydrophilic group is decreased. With increasing the carbon number of hydrophilic group for cationic surfactant its partial charge is increased but CMC and its electronegativity are decreased. With increasing the carbon number of hydrophobic group for cationic and amphoteric surfactant its partial charge is increased but CMC andits electronegativity are decreased.

• The Korean Journal of Ceramics
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• 제5권3호
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• pp.245-249
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• 1999

A new type of nonthermal plasma reactor utilizing ferroelectric pellets is proposed to generate nonthermal plasma efficiently, which is used for simultaneous control of various pollutant gases. Electric charges stored on ferroelctric pellets by corona discharge between a corona tip and a mesh electrode provide partial electrical discharges among ferroelectric pellets. These partial electrical discharges can enhance partial discharges around the surface of ferroelectric pellets. This method utilizes wide reacting area of ferroelectric pellets and partial discharge. Positive and negative dc voltage are applied to the corona tip to generate partial discharges, and corona currents are estimated to investigate charge storage on ferroelectric pellets as function of time and charge relaxation time constants of ferroelectric pellects. As a result, charge relaxationtime, dielectric constants of ferroelectric pellets, polarity of applied voltage and applied time influence partial discharges among ferroelectric pellect.