• Title/Summary/Keyword: Potential energy surfaces

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Electrical Conductance and Electrode Reaction of $RbAg_4I_5$ Single Crystals (고체전해질 $RbAg_4I_5$ 단결정의 전기전도성과 전극반응)

  • Jong Hee Park;Woon-Kie Paik
    • Journal of the Korean Chemical Society
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    • v.24 no.4
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    • pp.295-301
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    • 1980
  • The electrical conductivity of solid electrolyte $RbAg_4I_5$ single crystal was studied at various temperatures. The four-probe method was used in measuring the conductance with an ac signal imposed on the specimen. The ionic conductivity was $0.284 ohm^{-1} cm^{-1}\;at\;25^{\circ}C$, and the activation energy for $Ag^+$ ion migration was calulated to be 1.70 kcal/mole. These values agree well with those reported for polycrystalline samples. Reactions at $Ag/RbAg_4I_5$ interface were studied by cyclic voltammetry with a silver reference electrode. It was found that silver ion is reversibly reduced at silver surfaces below zero volt, and iodide was oxidized above +0.67 volt.The anodic current arising from the oxidation of the electrode was small in magnitude initially over a wide range of potential, but, after silver was cathodically deposited on the electrode, reversing the potential sweep to the anodic direction resulted in a sharp peak of anodic current.

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Electrochemical Characteristics of Nanotubular Ti-25Nb-xZr Ternary Alloys for Dental Implant Materials

  • Byeon, In-Seop;Park, Seon-Young;Choe, Han-Cheol
    • Journal of Korean Dental Science
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    • v.10 no.1
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    • pp.10-21
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    • 2017
  • Purpose: The purpose of this study was to investigate the electrochemical characteristics of nanotubular Ti-25Nb-xZr ternary alloys for dental implant materials. Materials and Methods: Ti-25Nb-xZr alloys with different Zr contents (0, 3, 7, and 15 wt.%) were manufactured using commercially pure titanium (CP-Ti), niobium (Nb), and zirconium (Zr) (99.95 wt.% purity). The alloys were prepared by arc melting in argon (Ar) atmosphere. The Ti-25Nb-xZr alloys were homogenized in Ar atmosphere at $1,000^{\circ}C$ for 12 hours followed by quenching into ice water. The microstructure of the Ti-25Nb-xZr alloys was examined by a field emission scanning electron microscope. The phases in the alloys were identified by an X-ray diffractometer. The chemical composition of the nanotube-formed surfaces was determined by energy-dispersive X-ray spectroscopy. Self-organized $TiO_2$ was prepared by electrochemical oxidation of the samples in a $1.0M\;H_3PO_4+0.8wt.%$ NaF electrolyte. The anodization potential was 30 V and time was 1 hour by DC supplier. Surface wettability was evaluated for both the metallographically polished and nanotube-formed surfaces using a contact-angle goniometer. The corrosion properties of the specimens were investigated using a 0.9 wt.% aqueous solution of NaCl at $36^{\circ}C{\pm}5^{\circ}C$ using a potentiodynamic polarization test. Result: Needle-like structure of Ti-25Nb-xZr alloys was transform to equiaxed structure as Zr content increased. Nanotube formed on Ti-25Nb-xZr alloys show two sizes of nanotube structure. The diameters of the large tubes decreased and small tubes increased as Zr content increased. The lower contact angles for nanotube formed Ti-25NbxZr alloys surfaces showed compare to non-nanotube formed surface. The corrosion resistance of alloy increased as Zr content increased, and nanotube formed surface showed longer the passive regions compared to non-treatment surface. Conclusion: It is confirmed that corrosion resistance of alloy increased as Zr content increased, and nanotube formed surface has longer passive region compared to without treatment surface.

Magnetism and Half-metallicity of Co2TiSn(001) Surfaces: A First-principles Study (Co2TiSn(001) 표면의 자성 및 반쪽금속성에 대한 제일원리연구)

  • Jin, Y.J.;Lee, J.I.
    • Journal of the Korean Magnetics Society
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    • v.18 no.4
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    • pp.131-135
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    • 2008
  • The electronic structures, magnetism, and half-metallicity of the full-Heusler $Co_2TiSn$(001) surfaces have been investigated by using the all-electron full-potential linearized augmented plane wave method within the generalized gradient approximation. We have considered both of the Co atoms terminated(Co-term) and the TiSn atoms terminated(TiSn-term) surfaces. From the calculated density of states, we found that the half-metallicity was destroyed at the surface of the Co-term, while the half-metallicity was retained at the TiSn-term. For the surface of the Co-term, due to the reduced coordination number the occupied minority d-states were shifted to high energy regions and that cross the Fermi level, thus destroy the surface half-metallicity. On the other hand the surface states at the surface of the TiSn-term were located just below the Fermi level, which reduces the minority spin-gap with respect to that of the center layer. The calculated magnetic moment of the surface Co atom for the Co-term was increased by 10 % to 1.16 ${\mu}_B$ with respect to that of the inner-layers, while the magnetic moment of the subsurface Co atom in the TiSn-term has almost same value of the innerlayers(1.03 ${\mu}_B$).

A Study on the Optimum Shape of Basalt Liner for Inner Wall Protection of Ball Mill (볼밀의 내벽 보호용 현무암 라이너의 최적형상에 관한 연구)

  • Wang, Jee-Seok;Kim, Jong-Do;Yoon, Hee-Jong
    • Journal of Advanced Marine Engineering and Technology
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    • v.31 no.6
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    • pp.753-760
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    • 2007
  • For protection of the cylinder wall of the ball mill for grinding raw ore. the inner side of the cylinder is covered with rubber liner. The rubber is easily worn down because the rubber relatively soft compared with raw ore. So the rubber liner in the ball mill cylinder must be replaced almost every year and the cost for replacing rubber liner formidable. In this paper, for reducing or excluding the cost of replacing rubber liner the basalt liner is designed. The basalt materials are generally harder than raw ore and the basalt liner in the ball mill does not wear down and so it can be used almost permanently. The concave surfaces are made on the liner of the ball mill and the liner in the cylinder wall plays also the role of raising the steel balls mixed in the raw ore. The section profiles of the concave surface have an important effect on the performance of the ball mill. The deep concave grooves raise the steel balls to high levels and give the large potential energy to the steel balls impacting to the raw ore. But if the concave grooves are too deep. the steel balls raised too high by the concave grooves fly along the parabolic path and reach to the other side of cylinder wall and so the steel balls do not play the roles of grinding the raw ore. The forces acting to a steel ball in a concave groove of the cylinder liner are also analyzed in this paper. The formulas calculating the height and the impact point of the steel ball are introduced and presented. Based to these formulas, the optimum section profiles of the basalt liner are presented.

Conformations and Vibrational Frequencies of a Precursor of Benzovesamicol Analogues Studied by Density Functional Theories

  • Park, Jong-Kil;Choe, Sang Joon
    • Bulletin of the Korean Chemical Society
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    • v.35 no.8
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    • pp.2311-2316
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    • 2014
  • Conformations and vibrational frequencies of the racemic (2RS,3RS)-5-amino-3-(4-phenylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-ol-(I) [(2RS,3RS)-(I)], a precursor of benzovesamicol analogues, have been carried out using various DFT methods (M06-2X, B3LYP, B3PW91, PBEPBE, LSDA, and B3P86) with basis sets of 6-31G(d), 6-31+G(d,p), 6-311+G(d,p), 6-311++G(d,p), cc-pVTZ, and TZVP. The LSDA/6-31G(d) level of theory shows the best performance in reproducing the X-ray powder structure. However, the PBEPBE/cc-pVTZ level of theory is the best method to predict the vibrational frequencies of (2RS,3RS)-(I). The potential energy surfaces of racemic pairs (2RS,3RS)-(I) and -(II) are obtained at the LSDA/6-31G(d) level of theory in the gas phase and in water. The results indicate that (2RS,3RS)-(I) are more stable by ~0.75 kcal/mol in energy than (2RS,3RS)-(II) in water, whereas conformer AIIg and BIIg are more stable by ~0.04 kcal/mol than AIg in gas phase. In particular, the hydrogen bond distances between the N of piperazine and the OH of tetrahydronaphthalen become longer in gas, compared with those in the water phase. Vibrational frequencies calculated at the PBEPBE/cc-pVTZ level of theory in the gas phase are larger than those in water, whereas their intensities in the gas phase are weaker than those in water.

Photodissociation of C3H5Br and C4H7Br at 234 nm

  • Kim, Hyun-Kook;Paul, Dababrata;Hong, Ki-Ryong;Cho, Ha-Na;Lee, Kyoung-Seok;Kim, Tae-Kyu
    • Bulletin of the Korean Chemical Society
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    • v.33 no.1
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    • pp.143-148
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    • 2012
  • The photodissociation dynamics of cyclopropyl bromide ($C_3H_5Br$) and cyclobutyl bromide ($C_4H_7Br$) at 234 nm was investigated. A two-dimensional photofragment ion-imaging technique coupled with a [2+1] resonanceenhanced multiphoton ionization scheme was utilized to obtain speed and angular distributions of the nascent $Br(^2P_{3/2})$ and $Br^*(^2P_{1/2})$ atoms. The recoil anisotropies for the Br and $Br^*$ channels were measured to be ${\beta}_{Br}=0.92{\pm}0.03$ and ${\beta}_{Br^*}=1.52{\pm}0.04$ for $C_3H_5Br$ and ${\beta}_{Br}=1.10{\pm}0.03$ and ${\beta}_{Br^*}=1.49{\pm}0.05$ for $C_4H_7Br$. The relative quantum yield for Br was found to be ${\Phi}_{Br}=0.13{\pm}0.03$ and for $C_3H_5Br$ and $C_4H_7Br$, respectively. The soft radical limit of the impulsive model adequately modeled the related energy partitioning. The nonadiabatic transition probability from the 3A' and 4A' potential energy surfaces was estimated and discussed.

Photodissociation Dynamics of C2H4BrCl: Nonadiabatic Dynamics with Intrinsic Cs Symmetry

  • Lee, Kyoung-Seok;Paul, Dababrata;Hong, Ki-Ryong;Cho, Ha-Na;Jung, Kwang-Woo;Kim, Tae-Kyu
    • Bulletin of the Korean Chemical Society
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    • v.30 no.12
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    • pp.2962-2968
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    • 2009
  • The photodissociation dynamics of 1,2-bromochloroethane ($C_2H_4BrCl$) was investigated near 234 nm. A two-dimensional photofragment ion-imaging technique coupled with a [2+1] resonance-enhanced multiphoton ionization scheme was utilized to obtain speed and angular distributions of the nascent Br($^2P_{3/2}$) and Br${\ast}($^2P_{1/2}$) atoms. The total translational energy distributions for the Br and Br${\ast}$ channels were well characterized by Gaussian functions with average translational energies of 100 and 84 kJ/mol, respectively. The recoil anisotropies for the Br and Br${\ast}$ channels were measured to be ${\beta}$ = 0.49 ${\pm}$ 0.05 for Br and 1.55 ${\pm}$ 0.05 for Br${\ast}$. The relative quantum yield for Br${\ast}$ was found to be ${\Phi}_{Br{\ast}}$ = 0.33 ${\pm}$ 0.03. The probability of nonadiabatic transition between A' states was estimated to be 0.46. The relevant nonadiabatic dynamics is discussed in terms of interaction between potential energy surfaces in Cs symmetry.

Nonlinear thermoelastic analysis of FGM thick plates

  • Bouhlali, Malika;Chikh, Abdelbaki;Bouremana, Mohammed;Kaci, Abdelhakim;Bourada, Fouad;Belakhdar, Khalil;Tounsi, Abdelouahed
    • Coupled systems mechanics
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    • v.8 no.5
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    • pp.439-457
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    • 2019
  • In this paper, a new application of a four variable refined plate theory to analyze the nonlinear bending of functionally graded plates exposed to thermo-mechanical loadings, is presented. This recent theory is based on the assumption that the transverse displacements consist of bending and shear components in which the bending components do not contribute toward shear forces, and similarly, the shear components do not contribute toward bending moments. The derived transverse shear strains has a quadratic variation across the thickness that satisfies the zero traction boundary conditions on the top and bottom surfaces of the plate without using shear correction factors. The material properties are assumed to vary continuously through the thickness of the plate according to a power-law distribution of the volume fraction of the constituents. The solutions are achieved by minimizing the total potential energy. The non-linear strain-displacement relations in the von Karman sense are used to derive the effect of geometric non-linearity. It is concluded that the proposed theory is accurate and simple in solving the nonlinear bending behavior of functionally graded plates.

Lubrication Analysis of Surface-Textured Inclined Slider Bearing with Rectangular Dimples (사각형 딤플로 Surface Texturing한 경사진 Slider 베어링의 윤활해석)

  • Park, TaeJo;Jang, InGyu
    • Tribology and Lubricants
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    • v.38 no.5
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    • pp.191-198
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    • 2022
  • With the world's fast expanding energy usage comes a slew of new issues. Because one-third of energy is lost in overcoming friction, tremendous effort is being directed into minimizing friction. Surface texturing is the latest surface treatment technology that uses grooves and dimples on the friction surface of the machine to significantly reduce friction and improve wear resistance. Despite the fact that many studies on this issue have been conducted, most of them focused on parallel surfaces, with relatively few cases of converging films, as in most sliding bearings. This study investigated the lubrication performance of surface-textured inclined slider bearings. We analyzed the continuity and Navier-Stokes equations using a commercial computational fluid dynamics code, FLUENT. The results show the pressure and velocity distributions and the lubrication performance according to the number and orientation of rectangular dimples. Partial texturing somewhat improves the lubrication performance of inclined slider bearings. The number of dimples with the maximum load-carrying capacity (LCC) and minimum friction is determined. When the major axis of the dimple is arranged in the sliding direction, the LCC and friction reduction are maximized. However, full texturing significantly reduces the LCC of the slider bearing and increases the flow rate. The results have the potential to improve the lubrication performance of various sliding bearings, but further research is required.

Edge Detection and ROI-Based Concrete Crack Detection (Edge 분석과 ROI 기법을 활용한 콘크리트 균열 분석 - Edge와 ROI를 적용한 콘크리트 균열 분석 및 검사 -)

  • Park, Heewon;Lee, Dong-Eun
    • Korean Journal of Construction Engineering and Management
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    • v.25 no.2
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    • pp.36-44
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    • 2024
  • This paper presents the application of Convolutional Neural Networks (CNNs) and Region of Interest (ROI) techniques for concrete crack analysis. Surfaces of concrete structures, such as beams, etc., are exposed to fatigue stress and cyclic loads, typically resulting in the initiation of cracks at a microscopic level on the structure's surface. Early detection enables preventative measures to mitigate potential damage and failures. Conventional manual inspections often yield subpar results, especially for large-scale infrastructure where access is challenging and detecting cracks can be difficult. This paper presents data collection, edge segmentation and ROI techniques application, and analysis of concrete cracks using Convolutional Neural Networks. This paper aims to achieve the following objectives: Firstly, achieving improved accuracy in crack detection using image-based technology compared to traditional manual inspection methods. Secondly, developing an algorithm that utilizes enhanced Sobel edge segmentation and ROI techniques. The algorithm provides automated crack detection capabilities for non-destructive testing.