• 제목/요약/키워드: Screening Theory

검색결과 91건 처리시간 0.027초

Solid-Electrolyte Interphase in the Spinel Cathode Exposed to Carbonate Electrolyte in Li-Ion Battery Application: An ab-initio Study

  • 최대현;강준희;한병찬
    • 한국표면공학회:학술대회논문집
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    • 한국표면공학회 2017년도 춘계학술대회 논문집
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    • pp.169-169
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    • 2017
  • Due to key roles for the electrochemical stability and charge capacity the solid-electrolyte interphase (SEI) has been extensively studied in anodes of a Li-ion battery cell. There is, however, few of investigation for cathodes. Using first-principles based calculations we describe atomic-level process of the SEI layer formation at the interface of a carbonate electrolyte and $LiMn_2O_4$ spinel cathode. Furthermore, using beyond the conventional density functional theory (DFT+U) calculations we examine the work function of the cathode and frontier orbitals of the electrolyte. Based on the results we propose that proton transfer at the interface is an essential mechanism initiating the SEI layer formation in the $LiMn_2O_4$. Our results can guide a design concept for stable and high capacity Li-ion battery cell through screening an optimum electrolyte fine-tuned energy band alignment for a given cathode.

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The theory of non-Markovian optical gain in excited semiconductors

  • Ahn, Doyeol
    • 한국광학회:학술대회논문집
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    • 한국광학회 1995년도 광학 및 양자전자학 워크샵 논문집
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    • pp.138-148
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    • 1995
  • A reduced description of the dynamics of carriers in excited semiconductors is presented. Fristly, a time-convolutionless equation of motion for the reduced density operator is derved from the microscopic Liouville wquation operator method. Secondly, the quantum kinetic equations for intercting electron-hole parirs near band-edge in semiconductors under an extermal optical field are obtained from the equation of motion for the reduced density operator. The non-Markovian optical gain of a driven semiconductor is derived including the many-body effects. plasma screening and excitinic effects are taken into account using as effective Hamiltonian in the time-dependent Hartree-Fock approximation. it is shown that the line shape of optical-gain spectra gain is enhanced by the exicitonic effects caused by the attrative electron-hole Coulomb interaction and the interference effects (renormalized memory effects) between the extermal driving filed and the intermal driving Filed and the stochastic reservoir of the system.

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Contribution of van der Waals Interactions to the Adsorption Energy of $C_2H_2$, $C_2H_4$, and $C_6H_6$ on Si(100)

  • 김선우;이준호;조준형
    • 한국진공학회:학술대회논문집
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    • 한국진공학회 2013년도 제44회 동계 정기학술대회 초록집
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    • pp.269-269
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    • 2013
  • Usingvan der Waals (vdW) energy-corrected density-functional theory without or with self-consistent screening (SCS) effects, we calculate the adsorption energy of acetylene, ethylene and benzene on Si(100). We find that vdW interactions without SCS effects increase the adsorption energy by 0.23, 0.30, and 0.64 eV for adsorbed $C_2H_2$, $C_2H_4$, and $C_6H_6$ on Si(100), respectively. However, if SCS effects are included, this increase of the adsorption energy is reduced as 0.19, 0.24, and 0.54 eV for the three adsorption systems, respectively. The resulting adsorption energy for each system is between the values computed using the local-density approximation and the generalized-gradient approximation.

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YBCO의 자기 저항 특성 (Characteristics of Magnetic Resistance on the YBCO)

  • 이상헌
    • 전기학회논문지
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    • 제58권2호
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    • pp.332-334
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    • 2009
  • The magnetic properties in YBCO superconducting materials were studied. In the measurement of I-V properties, it was cleared that the mechanism of magnetic properties could not be explained by using conventional flux theory. By changing the density of external magnetic flux, changes in current voltage characteristics in which a superconducting material were also measured. The results showed that the magnetic flux is generated by a vortex current which circulates around the vortex with a sense of rotation opposite to that of the diamagnetic screening surface current. When the external magnetic field was applied to the superconducting magnetometer, some regions of the magnetometer will be destroyed, especially the weak link regions and the defect regions.

Potential Profiles and Capacitances of an Ideally Polarizable Electrode in a point Charged Electrolyte

  • Sang youl Kim;K. Vedam
    • Bulletin of the Korean Chemical Society
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    • 제10권6호
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    • pp.585-591
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    • 1989
  • The effects of the charged metal on the overall electrostatic potential profiles and the capacitances of the electrical double layer are brought out. A model with a simplified jellium and a point-charged electrolyte is utilized in the present calculations. Electrons are assumed not to penetrate electrode surface due to a strong screening of electrolyte at the interface. Electron density functions and ion density functions are obtained, which are also based upon the Poisson equation and Boltzmann equation on either side of the interface. A complete potential profile starting from bulk electrode and ending at bulk electrolyte is obtained by connecting the two potential profiles (one inside the metal electrode, the other inside the electrolyte) with proper boundary conditions. In spite of the simplicity of the model, the present model reveals the importance of the effect of the charged metal on the electrostatic potential profile and the electrical double layer capacitances. The results are discussed and compared with the predictions by Gouy Chapman theory.

Corrosion Inhibition Screening of 2-((6-aminopyridin-2-yl)imino)indolin-3-one: Weight Loss, Morphology, and DFT Investigations

  • Nadia Betti;Ahmed A. Al-Amiery
    • Corrosion Science and Technology
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    • 제22권1호
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    • pp.10-20
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    • 2023
  • Because of its inexpensive cost, mild steel is frequently employed as a construction material in different industries. Unfortunately, because of its limited resistance to corrosion, a protective layer must be applied to keep it from decaying in acidic or basic environments. The presence of heteroatoms, such as nitrogen, oxygen, and pi-electrons in the Schiff base could cause effective adsorption on the mild steel surface, preventing corrosion. The weight loss method and scanning electron microscopy (SEM) were used to investigate the inhibitory effects of APIDO on mild steel in a 1 M hydrochloric acid environment. The efficiency of inhibition increased as the inhibitor concentration increased and decreased as the temperature increased. The SEM analysis confirmed that the corrosion inhibition of APIDO proceeded by the formation of an organic protective layer over the mild steel surface by the adsorption process. Simulations based on the density functional theory are used to associate inhibitory efficacy with basic molecular characteristics. The findings acquired were compatible with the experimental information provided in the research.

골다공증 진단방법에 관한 기초연구 (Preliminary Study of a Diagnostic Tool for Osteoporosis)

  • 양경희;박금숙;이정란;정헌영
    • 동의생리병리학회지
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    • 제23권5호
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    • pp.933-937
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    • 2009
  • The purpose of this study is to develop a diagnostic screening tool for the early detection of osteoporosis in persons with a predisposition for this condition and to facilitate effective management of the disease. Data are collected using questionnaires. The subjects are 120 women in a small city OB-GY clinic in South Korea, who are 6 months or more post menopausal and who have been examined for BMD. Two items in general syndrome of kidney vacuity(Shin Hur) : hears noises like streaming water or the sound of shrill chirrups of a cicada (OR=3.34, p<0.1), feels twinges in the back and knee(OR=4.10, p<0.05), one item in kidney yin vacuity: feels thirst and gets sore throat(OR=8.5, p<0.01) were proven as statistically significant risk factors in the identification of osteoporosis (Odds Ratio). The predictability score was 86.36%, and ROC curve was 0.84. This study attempted to identify risk factors in female osteoporosis so as to develop a screening tool for the purposes of early diagnosis, the effective management of osteoporosis patients and to modify the progress of their disease. Further studies are needed to elaborate this tool's ability to identify contributing factors in osteoporosis as defined by diagnostic evidence predicted by Oriental Medicine Theory.

Facilitator Psychological Constructs for Mammography Screening among Iranian Women

  • Taymoori, Parvaneh;Moshki, Mahdi;Roshani, Daem
    • Asian Pacific Journal of Cancer Prevention
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    • 제15권17호
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    • pp.7309-7316
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    • 2014
  • Background: While many researchers often use a theoretical framework for mammogram repeat interventions, it seems they do not apply an identified mediation analysis method. The aim of this study was to determine the mediators of mammogram replication behavior in two tailored interventions for non-adherent Iranian women. Materials and Methods: A sample population of 184 women over 50 years old in Sanandaj, Iran, was selected for an experiment. Participants were randomly allocated into one of the three conditions: 1) an intervention based on the Health Belief Model (HBM) 2) an intervention based on an integration of the HBM and selected constructs from the Theory of Planned Behavior (TPB), and 3) a control group. Constructs were measured before the intervention, and after a 6-month follow-up. Results: Perceived self-efficacy, behavioral control, and subjective norms were recognized as mediators in the HBM and selected constructs from the TPB intervention. Perceived susceptibility, severity, barriers, self-efficacy and behavioral control met the criteria for mediation in the HBM intervention. Conclusions: This study was successful in establishing mediation in a sample of women. Our findings enrich the literature on mammography repeat, indicating key intervention factors, and relegating redundant ones in the Iranian populations. The use of strategies to increase mammography repeat, such HBM and TPB constructs is suggested to be important for maintaining a screening behavior, once the behavior has been adopted.

분식 적발을 위한 재무이상치 분석시스템 개발 (Development of the Financial Account Pre-screening System for Corporate Credit Evaluation)

  • 노태협
    • 한국정보시스템학회지:정보시스템연구
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    • 제18권4호
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    • pp.41-57
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    • 2009
  • Although financial information is a great influence upon determining of the group which use them, detection of management fraud and earning manipulation is a difficult task using normal audit procedures and corporate credit evaluation processes, due to the shortage of knowledge concerning the characteristics of management fraud, and the limitation of time and cost. These limitations suggest the need of systemic process for !he effective risk of earning manipulation for credit evaluators, external auditors, financial analysts, and regulators. Moot researches on management fraud have examined how various characteristics of the company's management features affect the occurrence of corporate fraud. This study examines financial characteristics of companies engaged in fraudulent financial reporting and suggests a model and system for detecting GAAP violations to improve reliability of accounting information and transparency of their management. Since the detection of management fraud has limited proven theory, this study used the detecting method of outlier(upper, and lower bound) financial ratio, as a real-field application. The strength of outlier detecting method is its use of easiness and understandability. In the suggested model, 14 variables of the 7 useful variable categories among the 76 financial ratio variables are examined through the distribution analysis as possible indicators of fraudulent financial statements accounts. The developed model from these variables show a 80.82% of hit ratio for the holdout sample. This model was developed as a financial outlier detecting system for a financial institution. External auditors, financial analysts, regulators, and other users of financial statements might use this model to pre-screen potential earnings manipulators in the credit evaluation system. Especially, this model will be helpful for the loan evaluators of financial institutes to decide more objective and effective credit ratings and to improve the quality of financial statements.

A Comparison of Item Characteristics and Test Information Between the K-MMSE~2:SV and K-MMSE

  • Jihyang Kim;Seungmin Jahng;SangYun Kim;Yeonwook Kang
    • 대한치매학회지
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    • 제23권3호
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    • pp.117-126
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    • 2024
  • Background and Purpose: The Korean-Mini Mental State Examination, 2nd edition (K-MMSE~2) was recently released. This study aimed to determine whether the K-MMSE~2: Standard Version (K-MMSE~2:SV) had the same test characteristics as the K-MMSE. Methods: A total of 1,514 healthy community-based participants aged 19 to 90 years were administered the K-MMSE~2:SV Blue Form along with the language items from the K-MMSE. The item and test characteristics and test information for the K-MMSE~2:SV and K-MMSE were compared using Item Response Theory analysis. Results: Item discriminations for the K-MMSE~2:SV and K-MMSE were above the moderate range for all items except Recall. Most of the items on the K-MMSE~2:SV and K-MMSE had item category difficulty in the very easy or easy range. The test information curve (TIC) showed that the K-MMSE~2:SV and K-MMSE provide almost the same amount of information (27.86 vs. 28.44), with both tests providing the most information at an ability level of -1.57. The generalizability (G) coefficient for the K-MMSE~2:SV and K-MMSE was 0.99. Conclusions: These results indicate that the K-MMSE~2:SV and K-MMSE are equally optimal tests for screening for mild cognitive impairment and early dementia. Given that the amount of test information provided by the two tests was almost identical, the shapes of the TICs were very similar, and the G coefficient was close to 1, we can conclude that the K-MMSE and K-MMSE~2:SV are equivalent tests.