• Title/Summary/Keyword: Potential energy surface

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Determination of Tool Orientation in 5-Axis Milling Using Potential Energy Method (포텐셜 에너지를 이용한 5축 NC 밀링의 공구방향 결정)

  • Cho, Inhaeng;Lee, Kunwoo
    • Journal of the Korean Society for Precision Engineering
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    • v.13 no.6
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    • pp.161-167
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    • 1996
  • In five-axis milling, optimal CL-data (cutter location data) should be generated to have advantages over three-axis milling in terms of accuracy and efficiency. This paper presents an algorithm for generating collision-free CL-data for five-axis milling using potential energy method. By virtually charging the cutter and part surfaces with static electricity, global collision as wells as local interference is eliminated. Additionally, machining efficiency is improved by minimizing the curvature difference between the part surface and tool swept surface at a CC-point (cutter contact point) simultaneously.

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The Influence of Temperature on the Surface Electrokinetic Features of Particulate Matters in Aqueous Environment (수중입자의 표면 전기적 특성에 미치는 온도의 영향)

  • O, Sejin;Kim, Dong-Su
    • Journal of Korean Society on Water Environment
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    • v.26 no.3
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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.

Force-induced Unbinding Dynamics in a Multidimensional Free Energy Landscape

  • Hyeona, Chang-Bong
    • Bulletin of the Korean Chemical Society
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    • v.33 no.3
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    • pp.897-900
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    • 2012
  • We examined theory for force-induced unbinding on a two-dimensional free energy surface where the internal dynamics of biomolecules is coupled with the rupture process under constant tension f. We show that only if the transition state ensemble is narrow and activation barrier is high, the f-dependent rupture rate in the 2D potential surface can faithfully be described using an effective 1D energy profile.

Energy Exchanges and Adhesion Probability of Lennard-Jones Cluster Colliding with a Weakly Attractive Static Surface (클러스터-표면 충돌시 부착 확률과 에너지 교환에 대한 분자동력학 시물레이션)

  • Jung, Seung-Chai;Suh, Dong-Uk;Yoon, Woong-Sup
    • Proceedings of the KSME Conference
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    • 2008.11a
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    • pp.1788-1793
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    • 2008
  • Classical molecular dynamics simulations (MDS) were conducted to simulate nano-sized cluster collisions with a weakly attractive static surface. Energy exchanges associated with the cluster collision and the adhesion probability are discussed. Routes of the energy exchanges and the kinetic energy loss are vastly altered in their mode according to the cluster incident velocity. In the elastic collision regime ($V_0$<0.1), most incident kinetic energy is recovered into the rebounding kinetic energy, but a little loss in the incident kinetic energy causes the cluster adhesion. Dissipated kinetic energy is converted into the rotational energy. In the weakly plastic collision regime (0.1<$V_0$<0.3), the transition from elastic to plastic collision occurs, and a large part of the released potential energy is converted into rebounding translational energy. For strongly plastic collisions ($V_0$>0.3), permanent cluster deformation occurs with extensive collapse of the lattice structure inducing a solid-to-solid phase transition; moreover, most of the cluster kinetic energy is converted into cluster potential and thermal energy.

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Emulsification of Chloroprene Rubber (CR) by Interfacial Chemistry; Stabilization and Enhancement of Mechanical Properties

  • Lee, Eun-Kyoung
    • Elastomers and Composites
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    • v.52 no.4
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    • pp.257-265
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    • 2017
  • In this work, CR (Chloroprene Rubber) was emulsified by phase-inversion emulsification with nonionic surfactants (NP-1025, LE-1017, and OP-1019) and an anionic surfactant (SDBS; sodium dodecylbenzenesulfonate), and its stabilization was investigated through a study of its adsorption characteristics, zeta potential, and flow behavior. As the amount of the mixed surfactant increased, the droplet size decreased, resulting in the increase of viscosity. In particular, a CR emulsion with a lower absorbance in the UV spectrum exhibited the highest zeta potential. The results of this experiment showed that the CR emulsion prepared using (LE-1017) and SDBS was the most stable. In this study, calcium hydroxide and aluminum hydroxide were added to enhance the mechanical properties of the CR emulsion, and the relationship between tensile strength, tear strength and surface free energy were investigated. The tensile and tear strengths of the CR emulsion incresed as the amount of calcium hydroxide and aluminum hydroxide increased. The highest tensile and tear strengths and surface free energy were observed for additions of 1.0% calcium hydroxide and 0.80% aluminum hydroxide, respectively. It was concluded that the interfacial bonding strength was improved by the even dispersion of calcium hydroxide and aluminum hydroxide in the CR emulsion.

Filtration Efficiency of Electrically Charged Air Filters by a Corona Method

  • Murtadlo, Zainul Alim Ali;Joe, Yun-Haeng;Park, Seok-Hoon;Park, Hyun-Seol
    • Particle and aerosol research
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    • v.15 no.1
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    • pp.15-25
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    • 2019
  • The influences of corona charging parameters on collection efficiency and surface potential of air filters were investigated. A polypropylene filter medium was electrically charged using a corona charger, and the resulting surface potential and filtration efficiency against neutralized KCl particles were measured. The filter media was charged under different conditions of applied voltage, voltage polarity, charging time, and distance between electrodes. In addition, we considered charging both sides of the filter as well as charging one side of the filter. As a result, electrical force obtained by charged fiber affected filtration efficiency when the apply voltage strength was higher than 7 kV. Negatively charged filter had higher filtration efficiency than positively charged filter while the surface potential of the negatively charged filter was slightly lower than those of positively charged filter. Moreover, the filtration efficiency increased as the charging time of filter fiber increased and the distance between electrodes decreased. The filtration efficiency was more sensitive to changes of charging time than to those of electrode distance, and the efficiency of both sides charged filter was higher than that of single side charged filter.

Temperature Effect on the Interface Trap in Silicon Nanowire Pseudo-MOSFETs

  • Nam, In-Cheol;Kim, Dae-Won;Heo, Geun;Najam, Syed Faraz;Hwang, Jong-Seung;Hwang, Seong-U
    • Proceedings of the Korean Vacuum Society Conference
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    • 2013.02a
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    • pp.487-487
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    • 2013
  • According to shrinkage of transistor, interface traps have been recognized as a major factor which limits the process development in manufacturing industry. The traps occur through spontaneous generation process, and spread into the forbidden band. There is a large change of current though a few traps are existed at the Si-SiO2 interface. Moreover, the increased temperature largely affects to the leakage current due to the interface trap. For this reason, we made an effort to find out the relationship between temperature and interface trap. The subthreshold swing (SS) was investigated to confirm the correlation. The simulated results show that the sphere of influence of trap is enlarged according to increase in temperature. To investigate the relationship between thermal energy and surface potential, we extracted the average surface potential and thermal energy (kT) according to the temperature. Despite an error rate of 6.5%, change rates of both thermal energy and average surface potential resemble each other in many ways. This allows that SS is affected by the trap within the range of the thermal energy from the surface energy.

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A Unique Function of Reaction Path (I). Definition and Approximation (반응 경로의 일의적 함수 (제 1 보). 정의 및 근사)

  • Kim, Ho-Jing;Jang, Hyo-Weon
    • Journal of the Korean Chemical Society
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    • v.32 no.2
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    • pp.94-102
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    • 1988
  • A quantitative description of the principle of least motion is suggested. The reaction path function of electronic variables, its norm and the reaction path average energy, which are unique for a given reaction path on a potential energy surface of a reacting system, are defined and their characteristics are discussed. It is postulated that the norm of the function and the average energy can be used as a criterion for identification of the preferred path of a unimolecular isomerization reaction. For a molecule with a certain symmetry, the preferred path, with which Woodward-Hoffmann rule agrees, is immediately identified without laborious computation.

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Multiconfiguration Molecular Mechanics Studies for the Potential Energy Surfaces of the Excited State Double Proton Transfer in the 1:1 7-Azaindole:H2O Complex

  • Han, Jeong-A;Kim, Yong-Ho
    • Bulletin of the Korean Chemical Society
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    • v.31 no.2
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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.

Effects of Charge-discharge Rate on Morphology and Resistance of Surface Film on a Graphite Negative Electrode in an Ethylene Carbonate-based Solution (탄산 에틸렌계 용액 중에서 생성되는 흑연 음극 표면피막의 형상 및 저항에 미치는 충방전 속도의 영향)

  • Jeong, Soonki;Kim, Pogyom
    • Transactions of the Korean hydrogen and new energy society
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    • v.24 no.2
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    • pp.179-185
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    • 2013
  • The behavior of surface film formation was greatly dependent on the speed of potential cycling. In $LiClO_4$ / EC + DEC, cyclic voltammetry results showed that the peaks originated from surface film formation on graphite electrode at the high charge-discharge rate was shifted to the lower potentials as the charge-discharge rate decrease. This indicates that surface films with different morphology and thickness were formed by different charge-discharge rate. Transmission electron microscopy (TEM) results indicated that the properties such as thickness and morphology of the surface film were greatly affected by the charge-discharge rate. Electrochemical impedance spectroscopy (EIS) showed that the resistance of surface film was affected by the speed of potential cycling. In addition, the charge transfer resistance was also dependent on the charge-discharge rate indicating that the charge transfer reaction was affected by the nature of surface film. TEM and EIS results suggested that the chemical property as well as the physical property of the surface film was affected by the charge-discharge rate.