• Bulletin of the Korean Chemical Society
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• 제17권1호
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• pp.19-24
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• 1996

The potential energies of HIV-1 protease, inhibitor, and their complex have been calculated by molecular mechanics and the "binding energy", defined as the difference between the potential energy of complex and the sum of potential energies of HIV-1 protease and its inhibitor, has been compared to the free energy in inhibition reaction. The trend in these binding energies seems to agree with that in free energies.

• Bulletin of the Korean Chemical Society
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• 제12권1호
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• pp.22-26
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• 1991

Potential energy surfaces for the proton transfer in a formamide dimer have been obtained by ab initio SCF calculations with STO-3G, 3-21G, and 4-31G basis sets and several features have been discussed. Energy minima for a formamide dimer and its tautomer are varied with basis sets. But the general features of the potential energy surfaces are similar among them.

• Bulletin of the Korean Chemical Society
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• 제21권7호
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• pp.727-733
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• 2000

Analytical potential energy surfaces have been constructed for the four-center elimination of HCI from 1,1-dichloroethylene.The potential functions are Morse-type functions which are modified by appropriate switching and attenuating functions with adjustable parameters. The parameters have been found by fitting the calculated vibrational frequencies, reaction endothermicity, equlibrium geometries of the reactant and products to those of experiments and ab initio calculations. The translational energy release obtained from classical trajectory calculations on this surface is in good agreement with the experiment.

• 한국소성가공학회:학술대회논문집
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• 한국소성가공학회 1999년도 춘계학술대회논문집
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• pp.173-178
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• 1999

In this study MD simulations have been performed to observe the behavior of a grain boundary in an a-Fe plate under 2-dimensional loading. In MD simulation the acceleration of every molecule can be achieved from the potential energy and the force interacting between each molecule and the integration of the motion equation by using Verlet method gives the displacement of each molecule. Initially four a-Fe rectangular plates having different misorientation angles of grain boundary were modeled by using the Johnson potential and Morse potential We compared the potential energy of the grain boundary system with that of the perfect structure model. Also we could obtain the width of the grain boundary by investigating the local potential energy distribution. The tensile loading for each grain boundary models was applied and the behavior of grin boundary was studied. From this study it was clarified that in the case using Johnson potential the obvious fracture mechanism occurs along the grain boundary in the case of Morse potential the diffusion of the grain boundary appears instead of the grain boundary fracture.

• 한국태양에너지학회 논문집
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• 제26권4호
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• pp.31-38
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• 2006

The national goal of wind energy dissemination has to be determined rationally based on technically available wind resource potential. For an accurate and scientific estimation of wind resource potential, a wind map is requisite. This paper introduces the national wind map of Korea established by numerical wind simulation. Therefore, quantification of national wind resource potential is now possible and is anticipating to be used as a core index for policy and strategy building of wind energy dissemination and technology development.

• Bulletin of the Korean Chemical Society
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• 제31권2호
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• pp.365-371
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• 2010

The multiconfiguration molecular mechanics (MCMM) algorithm was used to generate potential and vibrationally adiabatic energy surfaces for excited-state tautomerization in the 1:1 7-azaindole:$H_2O$ complex. Electronic structures and energies for reactant, product, transition state were computed at the CIS/6-31G(d,p) level of theory. The potential and vibrationally adiabatic energies along the reaction coordinate were generated step by step by using 16 high-level Shepard points, which were computed at the CIS/6-31G(d,p) level. This study shows that the MCMM method was applied successfully to make quite reasonable potential and adiabatic energy curves for the excited-state double proton transfer reaction. No stable intermediates are present in the potential energy curve along the reaction coordinate of the excited-state double proton transfer in the 1:1 7-azaindole:$H_2O$ complex, indicating that these two protons are transferred concertedly. The change in the bond distances along the reaction coordinate shows that two protons move very asynchronously to make an $H_3O^+$-like moiety at the transition state.

• 한국물환경학회지
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• 제26권3호
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• pp.525-531
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• 2010

To figure out the importance of temperature on electrochemical properties in water environment, calcium carbonate, one of important substances in water chemistry, was chosen to make suspensions. The result of electrokinetic potential of calcium carbonate suspensions revealed that it tended to increase as temperature increased. In addition, electrokinetic potential was negatively increased as suspensions became more basic. Its isoelectric point was ca. 7 regardless of temperature. The adsorption of hydrogen ions on calcium carbonate particles followed endothermic reaction. This result was verified by continuously measuring pH as adding HCl solution in calcium carbonate suspension. It explained that suspensions' potential was determined by DLVO theory which calculated total interaction energy between particles. Suspensions' total interaction energy was proportional to the value of electrokinetic potential. Furthermore, total interaction energy between particles increased as suspensions' temperature was increased.

• Bulletin of the Korean Chemical Society
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• 제15권3호
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• pp.228-236
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• 1994

The effect of the vibration mode coupling induced by the vibration-rotation interaction on total energy was investigated for the states with zero total angular momentum(J=0) in a quasilinear symmetric triatomic molecule of $AB_2$ type using a model potential function with a slight potential barrier to linearity. It is found that the coupling energy becomes larger for the levels of bend and asymmetric stretch modes and smaller for symmetric stretch mode as the excitation of the vibrational modes occurs. The results for the real molecule of $CH_2^+$, which is quasilinear, generally agree with the results for the model potential function in that common mode selective dependence of coupling energy is exhibited in both cases. The differences between the results for the model and real potential function in H-C-H system are analyzed and explained in terms of heavy mixing of the symmetric stretch and bend mode in excited vibrational states of the real molecule of $CH_2^+$. It is shown that the vibrational mode coupling in the potential energy function is primarily responsible for the broken nodal structure and chaotic behavior in highly excited levels of $CH_2^+$ for J= 0.

• Nuclear Engineering and Technology
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• 제36권5호
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• pp.415-419
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• 2004

The electrode potential characteristics of a YSZ based membrane metal oxide electrode have been studied in molten LiCL at $700^{\circ}C$ by the potentiometric method. The electrode exhibited a good potential response to log[$O^2$] and data reproducibility. The calibration plot (potential vs. log[$O^2$] was found to be linear, obeying the Nernst equation. The electrode potential showed a good reversibility corresponding to increase/decrease of the oxide ion present in the molten LiCl. The physical and chemical durability appeared to be sound after several repeated uses, resulting in reproducible results. However, "the proposed electrode" failed when metallic Li was present in the melt.

• Smart Structures and Systems
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• 제11권5호
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• pp.555-567
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• 2013

An Remote Corrosion Monitoring (RCM) system consists of an anode with low potential, the metallic structures against corrosion, an electrode to provide reference potential, and a data-acquisition system to ensure the potential difference for anticorrosion. In more detail, the data-acquisition (DAQ) system monitors the potential difference between the metallic structures and a reference electrode to identify the correct potential level against the corrosion of the infrastructures. Then, the measured data are transmitted to a central office to remotely keep track of the status of the corrosion monitoring (CM) system. To date, the RCM system is designed to achieve low power consumption, so that it can be simply powered by batteries. However, due to memory effect and the limited number of recharge cycles, it can entail the maintenance fee or sometimes cause failure to protect the metallic structures. To address this issue, the low-overhead energy harvesting circuitry for the RCM systems has designed to replenish energy storage elements (ESEs) along with redeeming the leakage of supercapacitors. Our developed energy harvester can scavenge the ambient energy from the corrosion monitoring environments and store it as useful electrical energy for powering local data-acquisition systems. In particular, this paper considers the energy harvesting from potential difference due to galvanic corrosion between a metallic infrastructure and a permanent copper/copper sulfate reference electrode. In addition, supercapacitors are adopted as an ESE to compensate for or overcome the limitations of batteries. Experimental results show that our proposed harvesting schemes significantly reduce the overhead of the charging circuitry, which enable fully charging up to a 350-F supercapacitor under the low corrosion power of 3 mW (i.e., 1 V/3 mA).