• Title/Summary/Keyword: Cluster density

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Monte Carlo Simulations and DFT Studies of the Structural Properties of Silicon Oxide Clusters Reacting with a Water Molecule

  • Jisu Lee;Gyun-Tack Bae
    • Journal of the Korean Chemical Society
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    • v.67 no.5
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    • pp.333-338
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    • 2023
  • In this study, the H2O reaction with SiO clusters was investigated using ab initio Monte Carlo simulations and density functional theory calculations. Three chemistry models, PBE1/DGDZVP (Model 1), PBE1/DGDZVP (Si atom), and aug-cc-pVDZ (O and H atoms), (Model 2) and PBE1/aug-cc-pVDZ (Model 3), were used. The average bond lengths, as well as the relative and reaction energies, were calculated using Models 1, 2, and 3. The average bond lengths of Si-O and O-H are 1.67-1.75 Å and 0.96-0.97 Å, respectively, using Models 1, 2, and 3. The most stable structures were formed by the H transfer from an H2O molecule except for Si3O3-H2O-1 cluster. The Si3O3 cluster with H2O exhibited the lowest reaction energy. In addition, the Bader charge distributions of the SinOn and (SiO)n-H2O clusters with n = 1-7 were calculated using Model 1. We determined that the reaction sites between H2O and the SiO clusters possessed the highest fraction of electrons.

The investigation of the carbon on irradiation hardening and defect clustering in RPV model alloy using ion irradiation and OKMC simulation

  • Yitao Yang;Jianyang Li;Chonghong Zhang
    • Nuclear Engineering and Technology
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    • v.56 no.6
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    • pp.2071-2078
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    • 2024
  • The precipitation of solutes is a major cause of irradiation hardening and embrittlement limiting the service life of reactor pressure vessel (RPV) steels. Impurities play a significant role in the formation of precipitation in RPV materials. In this study, the effects of carbon on cluster formation and irradiation hardening were investigated in an RPV alloy Fe-1.35Mn-0.75Ni using C and Fe ions irradiation at 290 ℃. Nanoindentation results showed that C ion irradiation led to less hardening below 1.0 dpa, with hardening continuing to increase gradually at higher doses, while it was saturated under Fe ion irradiation. Atom probe tomography revealed a broad size distribution of Ni-Mn clusters under Fe ion irradiation, contrasting a narrower size distribution of small Ni-Mn clusters under C ion irradiation. Further analysis indicated the influence of carbon on the cluster formation, with solute-precipitated defects dominating under C ion irradiation but interstitial clusters dominating under Fe ion irradiation. Simulations suggested that carbon significantly affected solute nucleation, with defect clusters displaying smaller size and higher density as carbon concentration increased. The higher hardening at doses above 1.0 dpa was attributed to a substantial increase in the number density of defect clusters when carbon was present in the matrix.

The proposal of urban regeneration methods for deteriorated downtown residential area, considering the development condition of urban blocks - A case study of Kwangju City (쇠퇴한 구도심 주거지의 개발여건별 재활성화 방법 제안 - 광주광역시 구도심을 사례로)

  • Yoon, Yong-Suk;Yang, Woo-Hyun;Kim, Lee-Won
    • Proceeding of Spring/Autumn Annual Conference of KHA
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    • 2009.11a
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    • pp.132-137
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    • 2009
  • The purpose of this study was to suggest urban regeneration methods for deteriorated downtown residential area, considering the development condition of urban blocks. Through the research that are based on literature, field survey, urban planning map and local experts consulting, it found out suitable sites for development such as a deteriorated residential zone or a unused site and it was deduced eight development types from analyzing the characters of developable sites. And then it is suggested various housing forms which were applied to eight development types of developable sites. The consequences of this research are summarized as follows. There are various housing forms by eight development types; block housing, low rise-high density court housing, medium low rise-high density housing, urban housing for low-income groups belong to T1-development of urban strategic position; block housing, housing on hilly site, semi-detached house, lodging house, urban housing for low-income groups, elderly housing belong to T2-development for living benefit; block housing, low rise-high density court housing, housing on hilly site, low rise housing, lodging housing, urban housing for low-income groups, elderly housing belong to T3-development of a small-scale rental housing; block housing, low rise-high density court housing, medium low rise-high density housing, terrace-house, housing on hilly site, low rise housing, block-typed detached house, semi-detached house, cluster-typed low rise housing, town house, urban housing for low-income groups belong to T4-residential environment renewal development; terrace-house, housing on hilly site, low rise housing, block housing, semi-detached house belong to T5-development of a small-scale housing; terrace-house, housing on hilly site, low rise housing, cluster-typed low rise housing belong to T6-development to adapt natural environment; block housing, low rise-high density court housing, low rise housing, block-typed detached house, town house belong to T7-development for community; block housing, low rise-high density court housing block housing, medium low rise-high density housing, terrace-house, housing on hilly site, low rise housing, elderly housing belong to T8-development of environment-friendly.

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Locational Characteristics of Performing Art Industries and the Linkages with the Local Economic Landscape (공연예술 산업의 입지 특성과 지역 경제경관의 연계성)

  • Lee, Sooyoung;Lee, Keumsook
    • Journal of the Economic Geographical Society of Korea
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    • v.19 no.3
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    • pp.437-456
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    • 2016
  • The purpose of this study is to understand the locational characteristics of performing art industries and to investigate the linkages with local economy. For the purpose, we examine the spatial concentration of cultural and artistic resources in Korea first, and than focus on Seoul where the resources of performing art industries are concentrated to the utmost. To distinguish the distribution aspect and locational characteristics of performing art industries, we apply the Kernel density analysis and LISA (Local Indicator of Spatial Association) on the address data of performing art theater, gallery, and movie theater. In contrast to galleries and movie theaters. the spatial distribution pattern of performing art theaters reveals a unique local cluster centered on the Daehakro area. We confirm that the Daehakro area constitutes a performing art industry cluster in their dense distribution of various related activities making up the value chain of the performing art industry. Multiple regression analysis probes the related economic activities to explain the distribution of performing art theaters as well as the linkages with the local economic landscape.

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Influence of Repeated Loading, Alternation of Temperature and Initial Condition on the Change of Strizctural and Mechanical Characteristics of Alluvial Clayey Soil (반복하중,온도변화 및 초기조건이 충적점토의 구조변화와 역학적 특성에 미치는 영향)

  • 유능구;유영선;최중대;김기성
    • Magazine of the Korean Society of Agricultural Engineers
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    • v.34 no.4
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    • pp.69-79
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    • 1992
  • To estimate soil behavior and structural characteristics under the conditions of cyclic loading, freezing & thawing and initial state, several testing was performed and obtained following results. 1.After repeated freezing and thawing processes, original soil structure was destroyed and changed to globular structure from honeycomb or tube in its structure types. Also above processes resulted increasing the soil compression strain while decreasing the failure stress in stress-strain relationship and reached the soil structure into the mode of brittle fracture. Under cyclic loading conditions, soil cluster which was originally dispersed structure colloided with each other, seperated, and finally the soil failed due to the effect of overcompaction. 2.Through the stabilization processes seperated by four steps, the structure of soil skeleton was changed to quite different globular type. The degree of compressibility of soil was decreased in the normally consolidated zone, while the strength against external load increased due to soil particle stabilization. 3.Soil stress-strain chracteristics were largely influenced by repeated up and down processes of temperature. The maximum deformation was obtained in the case of temperature between 0 10˚C by the reseon of particle cluster reformation. 4.Soil compressibility was largely influenced by the optimum moisture content. Under freezing process, swelling could be found and its magnitude was proportional to the density of soil. 5.Density of soil was decreased as increasing the number or repeated freezing and thawing processes and the largest decreasing rate was found at the first turning point from freezing to thawing cycle.

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An Outlier Cluster Detection Technique for Real-time Network Intrusion Detection Systems (실시간 네트워크 침입탐지 시스템을 위한 아웃라이어 클러스터 검출 기법)

  • Chang, Jae-Young;Park, Jong-Myoung;Kim, Han-Joon
    • Journal of Internet Computing and Services
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    • v.8 no.6
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    • pp.43-53
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    • 2007
  • Intrusion detection system(IDS) has recently evolved while combining signature-based detection approach with anomaly detection approach. Although signature-based IDS tools have been commonly used by utilizing machine learning algorithms, they only detect network intrusions with already known patterns, Ideal IDS tools should always keep the signature database of your detection system up-to-date. The system needs to generate the signatures to detect new possible attacks while monitoring and analyzing incoming network data. In this paper, we propose a new outlier cluster detection algorithm with density (or influence) function, Our method assumes that an outlier is a kind of cluster with similar instances instead of a single object in the context of network intrusion, Through extensive experiments using KDD 1999 Cup Intrusion Detection dataset. we show that the proposed method outperform the conventional outlier detection method using Euclidean distance function, specially when attacks occurs frequently.

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A Density Functional Theory Investigation on Intramolecular Hydrogen Transfer of the [Os3(CO)11P(OMe)3(Ru(η5-C5H5))2] Cluster

  • Buntem, Radchada;Punyain, Kraiwan;Tantirungrotechai, Yuthana;Raithby, Paul R.;Lewis, Jack
    • Bulletin of the Korean Chemical Society
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    • v.31 no.4
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    • pp.934-940
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    • 2010
  • The reduction of [$Os_3(CO)_{11}P(OMe)_3$] and subsequent ionic coupling of the reduced species with $[Ru({\eta}^5-C_5H_5)(CH_3CN)_3]^+$ resulted in the formation of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$] which can be converted to spiked tetrahedral cluster, [$HOs_3(CO)_{11}P(OMe)_3Ru_2({\eta}^5-C_5H_5)(C_5H_4)$] via the intramolecular hydrogen transfer. Due to the unavailability of a suitable single crystal, the PW91/SDD and LDA/SDD density functional methods were used to predict possible structures and the available spectroscopic information (IR, NMR) of [$Os_3(CO)_{11}P(OMe)_3(Ru({\eta}^5-C_5H_5))_2$]. The most probable geometry found by constrained search is the isomer (a2) in which the phosphite, $P(OMe)_3$, occupies an axial position on one of the two osmium atoms that is edge bridged by the $Ru(CO)_2({\eta}^5-C_5H_5)$ unit. By using the most probably geometry, the predicted infrared frequencies and $^1H$, $^{13}C$ and $^{31}P$ NMR chemical shifts of the compound are in the same range as the experimental values. For this type of complex, the LDA/SDD method is appropriate for IR predictions whereas the OPBE/IGLO-II method is appropriate for NMR predictions. The activation energy and reaction energy of the intramolecular hydrogen transfer coupled with the structural change of the transition metal framework were estimated at the PW91/SDD level to be 110.32 and -0.14 kcal/mol respectively.

Construction of Onion Sentiment Dictionary using Cluster Analysis (군집분석을 이용한 양파 감성사전 구축)

  • Oh, Seungwon;Kim, Min Soo
    • Journal of the Korean Data Analysis Society
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    • v.20 no.6
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    • pp.2917-2932
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    • 2018
  • Many researches are accomplished as a result of the efforts of developing the production predicting model to solve the supply imbalance of onions which are vegetables very closely related to Korean food. But considering the possibility of storing onions, it is very difficult to solve the supply imbalance of onions only with predicting the production. So, this paper's purpose is trying to build a sentiment dictionary to predict the price of onions by using the internet articles which include the informations about the production of onions and various factors of the price, and these articles are very easy to access on our daily lives. Articles about onions are from 2012 to 2016, using TF-IDF for comparing with four kinds of TF-IDFs through the documents classification of wholesale prices of onions. As a result of classifying the positive/negative words for price by k-means clustering, DBSCAN (density based spatial cluster application with noise) clustering, GMM (Gaussian mixture model) clustering which are partitional clustering, GMM clustering is composed with three meaningful dictionaries. To compare the reasonability of these built dictionary, applying classified articles about the rise and drop of the price on logistic regression, and it shows 85.7% accuracy.

Locational Characteristics of Survived and Closed Coffee Shops by Spatial Cluster Type (커피전문점 생존 및 폐업 분포의 군집 유형별 생멸 특성)

  • Park, Sohyun;Eo, Jeongmin;Lee, Keumsook
    • Journal of the Economic Geographical Society of Korea
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    • v.23 no.4
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    • pp.408-424
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    • 2020
  • This study attempts to analyze the spatial clustering of survived and closed coffee shops based on the land price and land use for each coffee shop location. The locational characteristics of survived and closed coffee shops for each cluster type are identified through various locational properties such as transport factors (physical accessibility), shop properties (franchise information, newly open/closed business experience), and spatial density (kernel density estimation). To this end, we categorize the clusters of survived and closed coffee shops into three types (general locational distribution type, commercialization type of residential area and location type of commercial center), and then analyze their locational characteristics. As the result, we found that the locations of newly open and closed coffee shops show different distribution characteristics, even though they are classified into the same type due to the double sidedness of new open and closed locations. The results of this study can be provided as basic data for planning the location of coffee shop as well as regional commercial district.

HIPIMS Arc-Free Reactive Deposition of Non-conductive Films Using the Applied Material ENDURA 200 mm Cluster Tool

  • Chistyakov, Roman
    • Proceedings of the Korean Vacuum Society Conference
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    • 2012.02a
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    • pp.96-97
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    • 2012
  • In nitride and oxide film deposition, sputtered metals react with nitrogen or oxygen gas in a vacuum chamber to form metal nitride or oxide films on a substrate. The physical properties of sputtered films (metals, oxides, and nitrides) are strongly influenced by magnetron plasma density during the deposition process. Typical target power densities on the magnetron during the deposition process are ~ (5-30) W/cm2, which gives a relatively low plasma density. The main challenge in reactive sputtering is the ability to generate a stable, arc free discharge at high plasma densities. Arcs occur due to formation of an insulating layer on the target surface caused by the re-deposition effect. One current method of generating an arc free discharge is to use the commercially available Pinnacle Plus+ Pulsed DC plasma generator manufactured by Advanced Energy Inc. This plasma generator uses a positive voltage pulse between negative pulses to attract electrons and discharge the target surface, thus preventing arc formation. However, this method can only generate low density plasma and therefore cannot allow full control of film properties. Also, after long runs ~ (1-3) hours, depends on duty cycle the stability of the reactive process is reduced due to increased probability of arc formation. Between 1995 and 1999, a new way of magnetron sputtering called HIPIMS (highly ionized pulse impulse magnetron sputtering) was developed. The main idea of this approach is to apply short ${\sim}(50-100){\mu}s$ high power pulses with a target power densities during the pulse between ~ (1-3) kW/cm2. These high power pulses generate high-density magnetron plasma that can significantly improve and control film properties. From the beginning, HIPIMS method has been applied to reactive sputtering processes for deposition of conductive and nonconductive films. However, commercially available HIPIMS plasma generators have not been able to create a stable, arc-free discharge in most reactive magnetron sputtering processes. HIPIMS plasma generators have been successfully used in reactive sputtering of nitrides for hard coating applications and for Al2O3 films. But until now there has been no HIPIMS data presented on reactive sputtering in cluster tools for semiconductors and MEMs applications. In this presentation, a new method of generating an arc free discharge for reactive HIPIMS using the new Cyprium plasma generator from Zpulser LLC will be introduced. Data (or evidence) will be presented showing that arc formation in reactive HIPIMS can be controlled without applying a positive voltage pulse between high power pulses. Arc-free reactive HIPIMS processes for sputtering AlN, TiO2, TiN and Si3N4 on the Applied Materials ENDURA 200 mm cluster tool will be presented. A direct comparison of the properties of films sputtered with the Advanced Energy Pinnacle Plus + plasma generator and the Zpulser Cyprium plasma generator will be presented.

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