• Title/Summary/Keyword: 결합분포함수

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Determination of Reactivities by Molecular Orbital Theory (VI). Sigma MO Treatment on $C_6H_5YCH_2Cl$ (화학반응성의 분자궤도론적 연구 (제 6 보). $C_6H_5YCH_2Cl$ 형 화합물의 시그마분자궤도론적 고찰)

  • Lee, Ikc-Hoon;Lee, Bon-Su;Lee, Jae-Eui
    • Journal of the Korean Chemical Society
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    • v.18 no.2
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    • pp.85-96
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    • 1974
  • Extended H ckel Theory and CNDO/2 MO calculation methods have been applied to $C_6H_5YCH_2Cl$(Y = None, -$CH_2$-, -O-, -S-, -CO-, -$SO_2$-). It has been shown that charge distributions in molecules are mainly controlled by the migration of valence inactive electron, giving the order of ${\sigma}$-acceptor and ${\pi}$-donor effects -O- > -S- > -$CH_2$- > -$SO_2$-. The -CO- group exceptionally acts as ${\sigma}$-donor and ${\pi}$-acceptor. It was also predicted that, $S_N2$ reactivities of C$C_6H_5YCH_2Cl$ would be in the order of -O-${\thickapprox}$-CO- >>-S-${\thickapprox}$None > -$CH_2$-, neglecting solvent effect. From the results of our studies, we conclude that the structural factors influencing 의 $S_N$ reactivities will be: (1) positive charge developments on reaction center carbon atom (2) energy level of ${\sigma}$-antibonding unoccupied MO with respect to C-Cl bond. (3) ${\sigma}$-antibonding strength of C-Cl bond at that level.

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a-SiGe:H 박막의 고상결정화에 따른 주요 결험 스핀밀도의 변화

  • 노옥환;윤원주;이정근
    • Proceedings of the Korean Vacuum Society Conference
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    • 2000.02a
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    • pp.78-78
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    • 2000
  • 다결정 실리콘-게르마늄 (poly-SiGe)은 태양전지 개발에 있어서 중요한 물질이다. 우리는 소량의 Ge(x=0.05)으로부터 다량의 Ge(x=0.67)을 함유한 수소화된 비정질 실리콘-게르마늄 (a-SiGe:H) 박막의 고상결정화 과정을 ESR (electron spin resonance)방법으로 조사해보았다. 먼저 PECVD 방법으로 Corning 1737 glass 위에 a-Si1-xGex:H 박막을 증착시켰다. 증착가스는 SiH4, GeH4 가스를 썼으며, 기판온도는 20$0^{\circ}C$, r.f. 전력은 3W, 증착시 가스압력은 0.6 Torr 정도이었다. 증착된 a-SiGe:H 박막은 $600^{\circ}C$ N2 분위기에서 다시 가열되어 고상결정화 되었고, 결정화 정도는 XRD (111) peak의 세기로부터 구해졌다. ESR 측정은 상온 x-band 영역에서 수행되었다. 측정된 ESR스팩트럼은 두 개의 Gaussian 함수로써 Si dangling-bond와 Ge dangling-bond 신호로 분리되었다. 가열 초기의 a-SiGe:H 박막 결함들의 스핀밀도의 증가는 수소 이탈에 기인하고, 또 고상결정화 과정에서 결정화된 정도와 Ge-db 스핀밀도의 변화는 서로 깊은 상관관계가 있음을 알 수 있었다. 특히 Ge 함유량이 큰 박막 (x=0.21, 0.67)에서 뿐만 아니라 소량의 Ge이 함유된 박막(x=0.05)에서도 Ge dangling-bond가 Si dangliong-bond 보다 고상결정화 과정에서 더 중요한 역할을 한다는 것을 알수 있었다. 또한 초기 열처리시 Si-H, Ge-H 결합에서 H의 이탈로 인하여 나타나는 Si-dangling bond, Ge-dangling bond 스핀밀도의 최대 증가 시간은 x 값에 의존하였는데 이러한 결과는 x값에 의존하는 Si-H, Ge-H 해리에너리지로 설명되어 질 수 있다. 층의 두께가 500 미만인 커패시터의 경우에 TiN과 Si3N4 의 계면에서 형성되는 슬릿형 공동(slit-like void)에 의해 커패시터의 유전특성이 파괴된다는 사실을 알게 되었으며, 이러한 슬릿형 공동은 제조 공정 중 재료에 따른 열팽창 계수와 탄성 계수 등의 차이에 의해 형성된 잔류응력 상태가 유전막을 기준으로 압축응력에서 인장 응력으로 바뀌는 분포에 기인하였다는 사실을 확인하였다.SiO2 막을 약화시켜 절연막의 두께가 두꺼워졌음에도 기존의 SiO2 절연막의 절연 파괴 전압 및 누설 전류오 비교되는 특성을 가졌다. 이중막을 구성하고 있는 안티퓨즈의 ON-저항이 단일막과 비교해 비슷한 것을 볼 수 잇는데, 그 이유는 TiO2에 포함된 Ti가 필라멘트에 포함되어 있어 필라멘트의 저항을 감소시켰기 때문으로 사료된다. 결국 이중막을 구성시 ON-저항 증가에 의한 속도 저하 요인은 없다고 할 수 있다. 5V의 절연파괴 시간을 측정한느 TDDB 테스트 결과 1.1$\times$103 year로 기대수치인 수십 년보다 높아 제안된 안티퓨즈의 신뢰성을 확보 할 수 있었다. 제안된 안티퓨즈의 이중 절연막의 두께는 250 이고 프로그래밍 전압은 9.0V이고, 약 65$\Omega$의 on 저항을 얻을수 있었다.보았다.다.다양한 기능을 가진 신소재 제조에 있다. 또한 경제적인 측면에서도 고부가 가치의 제품 개발에 따른 새로운 수요 창출과 수익률 향상, 기존의 기능성 안료를 나노(nano)화하여 나노 입자를 제조, 기존의 기능성 안료에 대한 비용 절감 효과등을 유도 할 수 있다. 역시 기술적인 측면에서도 특수소재 개발에 있어 최적의 나노 입자 제어기술 개발 및 나노입자를 기능성 소재로 사용하여 새로운 제품의 제조와 고압 기상 분사기술의 최적화에 의한 기능성 나노 입자 제조 기술을 확립하고 2차 오염 발생원인 유기계 항균제를 무기계 항균제로 대체할 수 있다. 이와 더불

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Estimation of Groundwater Recharge by Considering Runoff Process and Groundwater Level Variation in Watershed (유역 유출과정과 지하수위 변동을 고려한 분포형 지하수 함양량 산정방안)

  • Chung, Il-Moon;Kim, Nam-Won;Lee, Jeong-Woo
    • Journal of Soil and Groundwater Environment
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    • v.12 no.5
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    • pp.19-32
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    • 2007
  • In Korea, there have been various methods of estimating groundwater recharge which generally can be subdivided into three types: baseflow separation method by means of groundwater recession curve, water budget analysis based on lumped conceptual model in watershed, and water table fluctuation method (WTF) by using the data from groundwater monitoring wells. However, groundwater recharge rate shows the spatial-temporal variability due to climatic condition, land use and hydrogeological heterogeneity, so these methods have various limits to deal with these characteristics. To overcome these limitations, we present a new method of estimating recharge based on water balance components from the SWAT-MODFLOW which is an integrated surface-ground water model. Groundwater levels in the interest area close to the stream have dynamics similar to stream flow, whereas levels further upslope respond to precipitation with a delay. As these behaviours are related to the physical process of recharge, it is needed to account for the time delay in aquifer recharge once the water exits the soil profile to represent these features. In SWAT, a single linear reservoir storage module with an exponential decay weighting function is used to compute the recharge from soil to aquifer on a given day. However, this module has some limitations expressing recharge variation when the delay time is too long and transient recharge trend does not match to the groundwater table time series, the multi-reservoir storage routing module which represents more realistic time delay through vadose zone is newly suggested in this study. In this module, the parameter related to the delay time should be optimized by checking the correlation between simulated recharge and observed groundwater levels. The final step of this procedure is to compare simulated groundwater table with observed one as well as to compare simulated watershed runoff with observed one. This method is applied to Mihocheon watershed in Korea for the purpose of testing the procedure of proper estimation of spatio-temporal groundwater recharge distribution. As the newly suggested method of estimating recharge has the advantages of effectiveness of watershed model as well as the accuracy of WTF method, the estimated daily recharge rate would be an advanced quantity reflecting the heterogeneity of hydrogeology, climatic condition, land use as well as physical behaviour of water in soil layers and aquifers.

Keyword Network Analysis for Technology Forecasting (기술예측을 위한 특허 키워드 네트워크 분석)

  • Choi, Jin-Ho;Kim, Hee-Su;Im, Nam-Gyu
    • Journal of Intelligence and Information Systems
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    • v.17 no.4
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    • pp.227-240
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    • 2011
  • New concepts and ideas often result from extensive recombination of existing concepts or ideas. Both researchers and developers build on existing concepts and ideas in published papers or registered patents to develop new theories and technologies that in turn serve as a basis for further development. As the importance of patent increases, so does that of patent analysis. Patent analysis is largely divided into network-based and keyword-based analyses. The former lacks its ability to analyze information technology in details while the letter is unable to identify the relationship between such technologies. In order to overcome the limitations of network-based and keyword-based analyses, this study, which blends those two methods, suggests the keyword network based analysis methodology. In this study, we collected significant technology information in each patent that is related to Light Emitting Diode (LED) through text mining, built a keyword network, and then executed a community network analysis on the collected data. The results of analysis are as the following. First, the patent keyword network indicated very low density and exceptionally high clustering coefficient. Technically, density is obtained by dividing the number of ties in a network by the number of all possible ties. The value ranges between 0 and 1, with higher values indicating denser networks and lower values indicating sparser networks. In real-world networks, the density varies depending on the size of a network; increasing the size of a network generally leads to a decrease in the density. The clustering coefficient is a network-level measure that illustrates the tendency of nodes to cluster in densely interconnected modules. This measure is to show the small-world property in which a network can be highly clustered even though it has a small average distance between nodes in spite of the large number of nodes. Therefore, high density in patent keyword network means that nodes in the patent keyword network are connected sporadically, and high clustering coefficient shows that nodes in the network are closely connected one another. Second, the cumulative degree distribution of the patent keyword network, as any other knowledge network like citation network or collaboration network, followed a clear power-law distribution. A well-known mechanism of this pattern is the preferential attachment mechanism, whereby a node with more links is likely to attain further new links in the evolution of the corresponding network. Unlike general normal distributions, the power-law distribution does not have a representative scale. This means that one cannot pick a representative or an average because there is always a considerable probability of finding much larger values. Networks with power-law distributions are therefore often referred to as scale-free networks. The presence of heavy-tailed scale-free distribution represents the fundamental signature of an emergent collective behavior of the actors who contribute to forming the network. In our context, the more frequently a patent keyword is used, the more often it is selected by researchers and is associated with other keywords or concepts to constitute and convey new patents or technologies. The evidence of power-law distribution implies that the preferential attachment mechanism suggests the origin of heavy-tailed distributions in a wide range of growing patent keyword network. Third, we found that among keywords that flew into a particular field, the vast majority of keywords with new links join existing keywords in the associated community in forming the concept of a new patent. This finding resulted in the same outcomes for both the short-term period (4-year) and long-term period (10-year) analyses. Furthermore, using the keyword combination information that was derived from the methodology suggested by our study enables one to forecast which concepts combine to form a new patent dimension and refer to those concepts when developing a new patent.