• 제목/요약/키워드: potential energy surface

검색결과 808건 처리시간 0.027초

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

  • 조인행;이건우
    • 한국정밀공학회지
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    • 제13권6호
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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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수중입자의 표면 전기적 특성에 미치는 온도의 영향 (The Influence of Temperature on the Surface Electrokinetic Features of Particulate Matters in Aqueous Environment)

  • 오세진;김동수
    • 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.

Force-induced Unbinding Dynamics in a Multidimensional Free Energy Landscape

  • Hyeona, Chang-Bong
    • Bulletin of the Korean Chemical Society
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    • 제33권3호
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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.

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

  • 정승채;서동욱;윤웅섭
    • 대한기계학회:학술대회논문집
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    • 대한기계학회 2008년도 추계학술대회A
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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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    • 제52권4호
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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
    • 한국입자에어로졸학회지
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    • 제15권1호
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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

  • 남인철;김대원;허근;;황종승;황성우
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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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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반응 경로의 일의적 함수 (제 1 보). 정의 및 근사 (A Unique Function of Reaction Path (I). Definition and Approximation)

  • 김호징;장효원
    • 대한화학회지
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    • 제32권2호
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    • pp.94-102
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    • 1988
  • principle of least motion의 정량적 표현을 제시하였다. potential energy surface상의 주어진 반응 경로에 대하여 전자 위치 변수의 함수, 그 함수의 norm과 반응 경로 평균 에너지를 일의적으로 정의하였고, 그들의 성질을 검토하였다. 함수의 norm과 평균 에너지를, 일분자 이성질체화 반응의 허용된 경로를 판별하는 척도로 사용할 수 있음을 제안하였다. 대칭성을 가진 분자에 대해서 계산하지 않고 허용된 경로를 판별하였으며 Woodward-Hoffmann 규칙의 적용과 같은 결과를 얻었다

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

  • 정순기;김보겸
    • 한국수소및신에너지학회논문집
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    • 제24권2호
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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.

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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    • 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.