• Title/Summary/Keyword: Phase potential

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DFT/B3LYP Study of the Substituent Effects on the Reaction Enthalpies of the Antioxidant Mechanisms of Magnolol Derivatives in the Gas-Phase and Water

  • Najafi, Meysam;Najafi, Mohammad;Najafi, Houshang
    • Bulletin of the Korean Chemical Society
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    • v.33 no.11
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    • pp.3607-3617
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    • 2012
  • In this paper, the study of various ortho- and meta-substituted Magnolol derivatives is presented. The reaction enthalpies related to three antioxidant action mechanisms HAT, SET-PT and SPLET for substituted Magnolols have been calculated using DFT/B3LYP method in gas-phase and water. Calculated results show that electron-withdrawing substituents increase the bond dissociation enthalpy (BDE), ionization potential (IP) and oxidation/reduction enthalpy (O/RE), while electron-donating ones cause a rise in the proton dissociation enthalpy (PDE) and proton affinity (PA). In ortho- position, substituents show larger effect on reaction enthalpies than in meta-position. In comparison to gas-phase, water attenuates the substituent effect on all reaction enthalpies. In gas-phase, BDEs are lower than PAs and IPs, i.e. HAT represents the thermodynamically preferred pathway. On the other hand, SPLET mechanism represents the thermodynamically favored process in water. Results show that calculated enthalpies can be successfully correlated with Hammett constants (${\sigma}_m$) of the substituted Magnolols. Furthermore, calculated IP and PA values for substituted Magnolols show linear dependence on the energy of the highest occupied molecular orbital ($E_{HOMO}$).

Synthesis of Mixed Phase Vanadium Oxides Thin Films and Their Ethanol Gas Sensing Properties (혼합 상의 바나듐 산화물 박막 제작 및 에탄올 가스 감지 특성 연구)

  • Han, Soo Deok;Kang, Chong-Yun
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.31 no.1
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    • pp.29-33
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    • 2018
  • Using a vanadium dioxide ($VO_2$) source, highly pure and amorphous vanadium oxide (VO) thin films were deposited using an e-beam evaporator at room temperature and high vacuum (<$10^{-7}$ Torr). Then, by controlling the post-annealing conditions such as $N_2:O_2$ pressure ratio and annealing time, we could easily synthesize a homogeneous $VO_2$ thin film and also mixed-phase VO thin films, including $VO_2$, $V_2O_5$, $V_3O_7$, $V_5O_9$, and $V_6O_{13}$. The crystallinity and phase of these were characterized by X-ray diffraction, and the surface morphology by FE-SEM. Moreover, the electrical properties and ethanol sensing measurements of the VO thin films were analyzed as a function of temperature. In general, mixed-phases as a self-doping effect have enhanced electrical properties, with a high carrier density and an enhanced response to ethanol. In summary, we developed an easy, scalable, and reproducible fabrication process for VO thin films that is a promising candidate for many potential electrical and optical applications.

A Study on the Mechanical Properties and Corrosion Resistance of GCD40 by Plasma Nitriding (플라즈마 질화처리한 GCD40의 기계적성질 및 내식성에 관한 연구)

  • Kim, M.K.;Jung, B.H.;Kim, S.S.
    • Journal of Power System Engineering
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    • v.6 no.1
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    • pp.74-81
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    • 2002
  • The characteristics of corrosion resistance for the surface of ductile cast iron(GCD40) by plasma nitriding process have been studied in terms of electrochemical polarization behaviors including corrosion potential($E_{corr}$), anodic polarization trends, polarization resistance($R_p$), and also have been studied microstructures, hardness and specific wear of nitrided layer Nitrided layer showed an enhanced hardness values in all the plasma nitriding condition investigated. In the result of wear test, specific wear of nitrided specimens were much decreased than that of non-treated specimens. In the results of XRD, ${\gamma}'phase\;and\;{\varepsilon}$ phase were detected in nitrided surface. And it was found that ${\varepsilon}$ phase was decreased and ${\gamma}'phase$ was increased respectively, as the nitriding time became longer. In the test of corrosion resistance, natural potentials in all the nitrided specimens were towards noble directions than in the case of non-treated specimens. The measurement of electrode potentials revealed that corrosion resistivity of plasma nitrided specimens were higher than in the case of the non-treated specimens.

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Synthesis of Zn4Sb3 by Solid State Reaction and Hot Pressing, and Their Thermoeletric Properties (고상 합성과 진공 압축성형에 의한 Zn4Sb3의 제조 및 열전특성)

  • Ur Soon-Chul
    • Korean Journal of Materials Research
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    • v.15 no.7
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    • pp.473-479
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    • 2005
  • Thermoelectric $Zn_4Sb_3$ alloys were synthesized by a conventional powder metallurgy process consisting of solid state reaction and hot pressing. Single phase $Zn_4Sb_3$ was successfully produced by the annealing of cold compact starting with the mixed elemental powders, and subsequent hot pressing yielded single phase bulk specimens without microcracks. Phase transformations in this alloy system during synthesis were investigated using XRD, SEM and EDS. Thermoelectric properties as a function of temperature were investigated from room temperature to 600 K and compared with results of analogue studies. Transport properties at room temperature were also evaluated. Thermoelectric properties of single phase $Zn_4Sb_3$ materials produced by this process are comparable to the published data. Synthesis by solid state reaction and hot pressing offers a potential processing route to produce a bulk $Zn_4Sb_3$

Dynamics of Gas-phase Hydrogen Atom Reaction with Chemisorbed Hydrogen Atoms on a Silicon Surface

  • 임선희;이종백;김유항
    • Bulletin of the Korean Chemical Society
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    • v.20 no.10
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    • pp.1136-1144
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    • 1999
  • The collision-induced reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on a silicon (001)-(2×1) surface is studied by use of the classical trajectory approach. The model is based on reaction zone atoms interacting with a finite number of primary system silicon atoms, which then are coupled to the heat bath, i.e., the bulk solid phase. The potential energy of the Hads‥Hgas interaction is the primary driver of the reaction, and in all reactive collisions, there is an efficient flow of energy from this interaction to the Hads-Si bond. All reactive events occur on a subpicosecond scale, following the Eley-Rideal mechanism. These events occur in a localized region around the adatom site on the surface. The reaction probability shows the maximum near 700K as the gas temperature increases, but it is nearly independent of the surface temperature up to 700 K. Over the surface temperature range of 0-700 K and gas temperature range of 300 to 2500 K, the reaction probability lies at about 0.1. The reaction energy available for the product states is small, and most of this energy is carried away by the desorbing H2 in its translational and vibrational motions. The Langevin equation is used to consider energy exchange between the reaction zone and the bulk solid phase.

RAIM - A MODEL FOR IODINE BEHAVIOR IN CONTAINMENT UNDER SEVERE ACCIDENT CONDITION

  • KIM, HAN-CHUL;CHO, YEONG-HUN
    • Nuclear Engineering and Technology
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    • v.47 no.7
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    • pp.827-837
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    • 2015
  • Following a severe accident in a nuclear power plant, iodine is a major contributor to the potential health risks for the public. Because the amount of iodine released largely depends on its volatility, iodine's behavior in containment has been extensively studied in international programs such as International Source Term Programme-Experimental Program on Iodine Chemistry under Radiation (EPICUR), Organization for Economic Co-operation and Development (OECD)-Behaviour of Iodine Project, and OECD-Source Term Evaluation and Mitigation. Korea Institute of Nuclear Safety (KINS) has joined these programs and is developing a simplified, stand-alone iodine chemistry model, RAIM (Radio-Active Iodine chemistry Model), based on the IMOD methodology and other previous studies. This model deals with chemical reactions associated with the formation and destruction of iodine species and surface reactions in the containment atmosphere and the sump in a simple manner. RAIM was applied to a simulation of four EPICUR tests and one Radioiodine Test Facility test, which were carried out in aqueous or gaseous phases. After analysis, the results show a trend of underestimation of organic and molecular iodine for the gas-phase experiments, the opposite of that for the aqueous-phase ones, whereas the total amount of volatile iodine species agrees well between the experiment and the analysis result.

Affective Computing in Education: Platform Analysis and Academic Emotion Classification

  • So, Hyo-Jeong;Lee, Ji-Hyang;Park, Hyun-Jin
    • International journal of advanced smart convergence
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    • v.8 no.2
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    • pp.8-17
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    • 2019
  • The main purpose of this study isto explore the potential of affective computing (AC) platforms in education through two phases ofresearch: Phase I - platform analysis and Phase II - classification of academic emotions. In Phase I, the results indicate that the existing affective analysis platforms can be largely classified into four types according to the emotion detecting methods: (a) facial expression-based platforms, (b) biometric-based platforms, (c) text/verbal tone-based platforms, and (c) mixed methods platforms. In Phase II, we conducted an in-depth analysis of the emotional experience that a learner encounters in online video-based learning in order to establish the basis for a new classification system of online learner's emotions. Overall, positive emotions were shown more frequently and longer than negative emotions. We categorized positive emotions into three groups based on the facial expression data: (a) confidence; (b) excitement, enjoyment, and pleasure; and (c) aspiration, enthusiasm, and expectation. The same method was used to categorize negative emotions into four groups: (a) fear and anxiety, (b) embarrassment and shame, (c) frustration and alienation, and (d) boredom. Drawn from the results, we proposed a new classification scheme that can be used to measure and analyze how learners in online learning environments experience various positive and negative emotions with the indicators of facial expressions.

Investigation of Electron Thermally Induced Phase Transition in MAPbI3 Perovskite Solar Cells Using In-Situ XRD and TEM (실시간 XRD와 TEM을 이용한 MAPbI3의 온도 변화에 따른 구조 분석)

  • Choi, Jin-Seok;Eom, Ji-Ho;Yoon, Soon-Gil
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
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    • v.32 no.1
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    • pp.64-69
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    • 2019
  • Methylammonium lead triiodide ($MAPbI_3$)-based perovskite solar cells potentially have potential advantages such as high efficiency and low-cost manufacturing procedures. However, $MAPbI_3$ is structurally unstable and has low phase-change temperatures ($30^{\circ}C$ and $130^{\circ}C$); it is necessary to solve these problems. We investigated the crystal structure and phase separation using real-time temperature-change X-ray diffraction, transmission electron microscopy, and electron energy loss spectroscopy. $MAPbI_3$ has a tetragonal structure, and at about $35^{\circ}C$ the c-axis contracts, transforming $MAPbI_3$ into the related cubic crystal structure. In addition, at $130^{\circ}C$, phase separation occurs in which $CH_3NH_2$ and HI at the center of the unit cell of the perovskite structure are extracted by gas, leavingand only $PbI_2$ of the three-component structure, is produced as the final solid product.

Exploratory Study on the Process and Checklist Items for Construction Safety Inspection Utilizing Drones

  • Jung, Jieun;Baek, Mina;Yu, Chaeyeon;Lee, Donghoon;Kim, Sungjin
    • Journal of the Korea Institute of Building Construction
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    • v.23 no.3
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    • pp.327-336
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    • 2023
  • The focus of this research was to devise a conceptual methodology for drone usage and to assess the viability of safety checklist items specific to drone application in safety oversight. The appraisal was grounded in a focus group interview involving professionals from construction management and safety fields. The proposed process was segmented into four stages: 1) pre-flight phase for flight plan development, 2) drone flight phase for safety condition inspection utilizing checklist items, 3) post-flight phase for visual asset analysis, and 4) documentation and management phase. Furthermore, the research scrutinized the applicability of 32 distinct safety checklist items for drone operations. The primary aim of this investigation was to probe the possible deployment of drones as part of construction safety inspections at work sites. However, it bears mentioning that subsequent research should strive to gather a more extensive sample size through questionnaire surveys, thereby facilitating quantitative analysis. Administering such surveys would yield more comprehensive data compared to a focus group interview, which was constrained by a limited participant count. In summation, this study lays a foundational groundwork for understanding the potential advantages and challenges associated with integrating drones into construction safety management.

Numerical study on battery thermal management system using phase change material with oscillating heat pipe (상변화물질과 맥동형 히트 파이프를 이용한 배터리 열 관리 시스템에 대한 수치해석적 연구)

  • Seung Hyun Park;Min Gi Chu;Dong Kee Sohn;Han Seo Ko
    • Journal of the Korean Society of Visualization
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    • v.22 no.2
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    • pp.104-114
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    • 2024
  • To effectively control heat generation resulting from advancements in fast discharging technology for electric vehicle batteries, hybrid Battery Thermal Management Systems (BTMS) are gaining attention. In this study, a BTMS combining Phase Change Material (PCM) with Oscillating Heat Pipe (OHP) was designed. During the phase change process of the PCM, the maximum battery temperature increased slowly. Additionally, due to the excellent heat transfer capability of the OHP, the PCM/OHP BTMS delayed the time when the maximum battery temperature exceeded 50 ℃ by 810 s compared to the PCM/copper fin BTMS, resulting in the maximum battery temperature that was 41.29 ℃ lower at 3600 s. Furthermore, in the section where the latent heat of the PCM had the greatest impact, the slope of the battery temperature difference was 0.0017 lower than that of the PCM/copper fin BTMS. Therefore, the PCM/OHP BTMS demonstrates its potential as a viable hybrid BTMS.