• Title/Summary/Keyword: interaction energies

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A Numerical Study on Interaction and Combustion of Droplets Injected into a Combustor (연소실에 분사된 액적 간의 상호작용과 연소현상에 대한 수치적 연구)

  • Kook, J.J.;Park, S.H.
    • Journal of the Korean Society of Combustion
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    • v.4 no.1
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    • pp.17-26
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    • 1999
  • Vaporization, ignition and combustion of fuel droplets in tandem array are theoretically investigated to understand the droplet interactions in combustors. Including the effects of density variation in gas-phase, internal circulation and transient liquid heating, a numerical studies are performed by changing parameters such as initial droplet temperatures, initial droplet spacings, initial Reynolds numbers, surrounding gas temperatures, and activation energies of fuel vapors. Combustion regime maps classify the droplet combustion phenomena according to the configuration and location of the flame with respect to injection Reynolds numbers and surrounding gas temperatures. In addition, it is shown that the dynamic histories of droplets and ignition delay times are dependent on droplet size ratios and initial spacings of tandem droplets.

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Fragment Molecular Orbital Method: Application to Protein-Ligand Binding

  • Watanabe, Hirofumi;Tanaka, Shigenori
    • Interdisciplinary Bio Central
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    • v.2 no.2
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    • pp.6.1-6.5
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    • 2010
  • Fragment molecular orbital (FMO) method provides a novel tool for ab initio calculations of large biomolecules. This method overcomes the size limitation difficulties in conventional molecular orbital methods and has several advantages compared to classical force field approaches. While there are many features in this method, we here focus on explaining the issues related to protein-ligand binding: FMO method provides useful interaction-analysis tools such as IFIE, CAFI and FILM. FMO calculations can provide not only binding energies, which are well correlated with experimental binding affinity, but also QSAR descriptors. In addition, FMO-derived charges improve the descriptions of electrostatic properties and the correlations between docking scores and experimental binding affinities. These calculations can be performed by the ABINIT-MPX program and the calculation results can be visualized by its proper BioStation Viewer. The acceleration of FMO calculations on various computer facilities is ongoing, and we are also developing methods to deal with cytochrome P450, which belongs to the family of drug metabolic enzymes.

Dynamic Analysis of a 3-Phase BLDC Motor Considering Variation of an Air-Gap (공극의 시간변화를 고려한 3 상 BLDC 모터의 동특성 해석)

  • Park, Ki-Sun;Im, Hyung-Bin;Chung, Jin-Tai
    • Transactions of the Korean Society of Mechanical Engineers A
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    • v.33 no.10
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    • pp.1038-1044
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    • 2009
  • In this study, vibrations of an electric motor are analyzed when the motor has the interaction between mechanical and electromagnetic behaviors. For this vibration analysis a 3-phase 8-pole brushless DC motor is selected. Vibrations of the motor are influenced by coupled electromechanical characteristics. The variation of air-gap induced by vibration has an influence on the inductance of the motor coil. To analyze dynamic characteristics of the rotor, we studied inductance by the variation of an air-gap. After obtaining the kinetic, potential and magnetic energies for the motor, the equations of motion are derived by using Lagrange's equation. By applying the Newmark time integration method to the equations, the dynamic responses for the displacements and currents are computed.

Deactivation kinetics of C. rugosa lipase

  • 손현수;이준식
    • Proceedings of the Korean Society for Applied Microbiology Conference
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    • 1986.12a
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    • pp.523.1-523
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    • 1986
  • To extend the spectrum of enzyme utilization in the organic solvent system, C. rugosal lipase was selected as a model enzyme because its substrate is soluble to organic solvent. One of the serious disadvantages in this system was the deactivation of the lipase. The pattern of lipase deactivation was the biphasic model. The activation energies for the deactivation were 14.05${\times}$10$^4$ KJ/Kg mole in the first phase and 3.59 ${\times}$ 10$^4$ KJ/mole in the second phase. The several factors were studied for their influences on the pattern of deactivation. Iso-octane as organic solvent influenced more on the first phase than the second phase. Urea as the reagent affecting boty hydrophobic interaction and hydrogen bond of enzyme also influencea more on the first phase. And the optimum pH for the activity was not correlated to that of the stability.

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Calculation of Photoelectric Yield by X-ray (X선(線)에 의한 광전수율(光電收率) 계산(計算)에 관(關)한 연구(硏究))

  • Song, Jae-Kwan
    • Journal of radiological science and technology
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    • v.1 no.1
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    • pp.31-35
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    • 1978
  • X-rays contribute to electron emission from material surfaces primarily through photoelectric interaction. A simple model is described for predicting the yield and energy spectrum of photon and Auger electrons emitted from materials exposed to X-ray with low energy. In this paper, We have calculated the yield of primary, Auger, and secondary, electrons. The results of the photoelectric yield model developed here suggests that. I) The angular distribution of emitted electrons(Per unit angle) is proportional to $sin{\theta}\;cos{\theta}$ for all electron energies and all components(Primary, Auger, or Secondary) II) The shape of the energy spectrum of the photoelectric yield is independent of angle. III) For this targets the forward and backward photoelectric yields are indentical.

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X-ray and gamma ray shielding behavior of concrete blocks

  • Hernandez-Murillo, Christian Geovanni;Contreras, J. Rafael Molina;Escalera-Velasco, Luis Alberto;de Leon-Martineza, Hector Asael;Rodriguez-Rodriguez, Jose Antonio;Vega-Carrillo, Hector Rene
    • Nuclear Engineering and Technology
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    • v.52 no.8
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    • pp.1792-1797
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    • 2020
  • The shielding characteristics of two concrete blocks, widely used in the building industry in Mexico have been determined. These characteristics include the mass interaction coefficients, the linear attenuation coefficients and the half-value layers. The energy-dispersed X-ray fluorescence shows that the percentage mass content of each atom in the sample, and the atomic volume of the constituent elements of a material, plays an important role in its shielding capabilities. The total linear attenuation coefficients and the half-value layers were analyzed for a set of photon energies related to X-rays for diagnosis and cancer treatment with linear accelerators. Our results show that the concrete blocks have similar photon attenuation coefficients than the Portland concrete and better features than gypsum.

Experimental Modal Analysis of Perforated Rectangular Plates Submerged in Water (물에 잠긴 다공 직사각평판의 실험적 모드해석)

  • Yoo, Gye-Hyoung;Lee, Myung-Gyu;Jeong, Kyeong-Hoon;Lee, Seong-Cheol
    • Proceedings of the Korean Society for Noise and Vibration Engineering Conference
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    • 2002.11a
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    • pp.345.1-345
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    • 2002
  • This paper dealt with an experimental study on the hydroelastic vibration of clamped perforated rectangular plates submerged in water. The penetration of holes in the plates had a triangular pattern with P/D (pitch to diameter) 1.750, 2.125, 2.500, 3.000 and 3.750. The natural frequencies of the perforated plates in air were obtained by the analytical method based on the relation between the reference kinetic and maximum potential energies and compared with the experimental results. (omitted)

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Interactions between Dimethylsulfoxide and Some Organic Molecules (Dimethylsulfoxide와 몇 가지 유기분자와의 상호작용)

  • Si-Joong Kim;Doo-Soon Shin
    • Journal of the Korean Chemical Society
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    • v.15 no.6
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    • pp.352-358
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    • 1971
  • The interaction between dimethylsulfoxide molecules and some organic molecules, i.e.nitrobenzene, m-dinitrobenzene, o-dinitrobenzene, 1,3,5-trinitrobenzene, m-xylene, mesitylene, bibenzyl, biphenyl, o-phenanthrene, naphthalene, has been studied. The organic molecules exhibit negative deviation from Raoult's law due to the formation of the charge transfer complexes with dimethylsulfoxide. The stability constants of the complexes were determined spectrophotometrically, and also some thermodynamic functions were calculated. The binding energies of the complexes appear in the range of -1 ∼ -4 kcal/mole. The stability depends on the polarity and basicity of the solvent used.

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Analysis of the Wettability of Partially Fluorinated Polymers Reveals the Surprisingly Strong Acid-Base Character of Poly(vinylidene Fluoride)

  • Lee, Sang-Wha;Park, Joon-Seo;Lee, T. Randall
    • Bulletin of the Korean Chemical Society
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    • v.32 no.1
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    • pp.41-48
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    • 2011
  • The wettabilities of the partially fluorinated polymers (ethylene-tetrafluoroethylene copolymer (ETFE), ethylenechlorotrifluoroethylene copolymer (ECTFE), and poly(vinylidene fluoride) (PVDF)) were investigated by contact angle measurements. Zisman plots for ETFE and ECTFE exhibited linear relationships, while the Zisman plot for PVDF showed a slight curvature, which was interpreted to indicate strong non-dispersive interactions between the surface and the contacting liquids. The Lifshitz-van der Waals forces of the fluoropolymers were estimated to increase in the order of ETFE < PVDF $\ll$ ECTFE. An evaluation of the polar or "acid-base" interaction energies showed that PVDF, which possesses the most acidic hydrogens among the examined fluoropolymers, has the strongest acid-base interactions.

The Analysis of surface free energy of RDX/EVA from contact angle measurements (접촉각 측정에 의한 RDX/EVA의 표면 에너지 해석)

  • 심정섭;김현수;이근득
    • Journal of the Korea Institute of Military Science and Technology
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    • v.3 no.2
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    • pp.219-230
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    • 2000
  • Plastic bonded explosive(PBX) is mainly composed of the nitramine explosives, RDX, HMX, and polymer binders. When the adhesion between nitramine crystals and binder is not particularly strong and can be failed under stress, dewetting occurs rather suddenly and this leads to a significant drop in tensile strength of explosives. Mechnical property of plastic bonded explosive depends on the surface characteristics of filler and binder. In order to design for better adhesion, an understanding of the surface properties of explosive and binder is essential. In this study, 2 kinds of RDX and 4 kinds of ethylene vinyl acetate copolymers are selected, since they are widely used in many plastic bonded explosives. The technical objective of this investigation is to calculate for the surface free energy of RDX and EVA using theory of Fowkes, van Oss, Neumann approaches and Kaelble equation and to predict the interaction between filler and binder from their surface free energies.

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