• The Korean Journal of Ceramics
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• 제6권4호
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• pp.339-342
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• 2000

In the present study, we attempted to apply DV-X$\alpha$ method to expressing the reactivity of materials. The expression of reactivity was discussed by comparison between ${\gamma}$-C$_2$G having hydraulic activity and ${\gamma}$-C$_2$S not having hydraulic activity at normal conditions. It was found that the model cluster used for calculation can finely reproduce the bulk and surface states using with and without point charge, respectively. The hydration state was also represented by placing OH￣ on the surface of the cluster. It was calculated that the bond strength of the first layer (as surface) was bigger than that of inner layers (as bulk) for ${\gamma}$-C$_2$S while that of the first layer for ${\gamma}$-C$_2$G was smaller than that of inner layers. Subsequently a model in which OH￣ is coordinated on Ca at the surface was also calculated. The bond strength with OH￣ was stronger than that without OH￣, while for ${\gamma}$-C$_2$G the bond strength with OH￣ was weaker than that without OH￣. From these results, it is concluded that the hydraulic activity depends on whether the bond strength for hydrated state becomes weaker than that unhydrated state or not.

• 대한전기학회:학술대회논문집
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• 대한전기학회 2002년도 하계학술대회 논문집 C
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• pp.1515-1517
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• 2002

$MnO_2$ is used for the oxide electrode of electrochemical equipments because of its good electric conductivity and low oxygen overpotential. The effect of additives on the properties of $MnO_2$ has been investigated to enhance the electric conductivity and the stability in an acid solution. In this research, the effect of Ni addition on ${\beta}-MnO_2$ was studied by the theoretical quantum chemical method. The calculation was carried out by the discrete variation $X{\alpha}$ method, which is a sort of the first principle method and use Hatre-Fock-Slater approximation. The electron energy level, the density of state, the bond overlap population, the charge density distribution and the net ionic transfer between cations and anions were calculated and discussed. The used cluster model was $(Mn_{10}NiO_{44})^{-44}$.

• 한국재료학회지
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• 제12권11호
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• pp.860-864
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• 2002

$Li^{+}$ extraction reactions with ion-exchange type lithium manganese oxide in an aqueous phase were examined using chemical and x-ray diffraction (XRD) analysis. In the process of extraction reaction, the lithium manganese oxide showed a topotactic extraction of $Li^{+ }$ in the aqueous phase mainly through an ion-exchange mechanism, and the $Li^{+}$ extracted samples indicated a high selectivity and a large capacity for $Li^{+}$ . The electronic structures and chemical bonding properties were also studied using a discrete variational (DV)-X$\alpha$ molecular orbital method with cluster model of (Li$Mn_{12}$ $O_{40}$ )$^{27-}$ for tetrahedral sites and ($Li_{7}$ Mn $O_{38}$ )$^{3}$ for octahedral site in $Li_{1.33}$ $Mn_{1.67}$ / $O_{4}$ respectively. Li in the manganese oxides is highly ionized in both sites, but the net charge of Li was greater for tetrahedral sites than octahedral. These calculations suggest that the tetrahedral sites have higher $Li^{+}$ $H^{+}$ exchangeability than the octahedral sites, and are preferable for the selective adsorption for L $i^{+}$ ions.s.

• 한국원자력학회:학술대회논문집
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• 한국원자력학회 1996년도 춘계학술발표회논문집(3)
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• pp.231-237
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• 1996

Defect equilibrium equations were modelled, and the relations of P $o_2$, venus x were derived using the mass action law. The dominant defect species active in a specified region were determined by fitting the curve of experimental data to the calculated curve of log P $o_2$, versus log x for each theoretical model. The calculated curve for (2:1:2) and (Er')$^{x}$ in the hyperstoichiometric $U_{1-y}$E $r_{y}$ $O_{2＋x}$ and that for (2Er'quot;)$^{x}$ $_{dec}$ in the hypostoichiometric $U_{1-y}$E $r_{y}$ $O_{2－x}$ are in good agreement with the present experimental results. The sintering behavior of Er-doped U $O_2$ is observed with erbium content in oxidizing and reducing atmospheres. For sintering in oxidizing atmosphere, sintered density decreases as increasing y in $U_{1-y}$E $r_{y}$ $O_{2＋x}$. However, in hydrogen atmosphere, sintered density decreases as increasing y at lower erbium content but the density increases again above y=0.10. In oxidizing sintering conditions, the formation of (Er'U')$^{x}$ clusters hinders the diffusion of cations, and hence the sinterability of Er-doped U $O_2$ decreases. In reducing atmosphere of Er-doped U $O_2$ for higher Er concent, the oxygen vacancies make (Er')$^{x}$ cluster decompose by charge compensation and the concentration of mobile cations increases, thereby improving the sinterability.ntration of mobile cations increases, thereby improving the sinterability.ability.

• 한국전기전자재료학회논문지
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• 제17권7호
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

• 토지주택연구
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• 제6권2호
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• pp.67-77
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• 2015

개성공단 2단계 사업착공 및 안정적 발전을 위해서 원활한 근로자 수급이 필요적인 상황으로, 본 연구에서는 2007년 남북 합의문을 바탕으로 개성공단내 근로자 숙소 건립을 위한 계획기준과 모델을 제안하고자 한다. 계획안은 근로자 복지, 경제적 효율성, 기술적 타당성, 합의가능성, 장기적인 발전성을 고려하여 계획기준 수립과 대안별 검토가 이루어졌다. 1인당 점유면적 산정을 위해 한국 근로기준법과 중국과 북한 접경지역에 공급되고 있는 근로자 숙소 현황 조사를 통해 1인당 전용면적을 산출하였으며, 6인 1실 공동화장실을 기본으로 하는 경제적 대안과 4인1실에 실안에 실내화장실을 설치하는 발전형의 두가지 대안을 비교 검토하였다. 후보지와 관련하여 기 합의되었던 동창리 일원중 경사도, 접근성, 개발용이성을 고려하여 최적입지의 구역을 설정하였으며, 기존 대지형상을 유지하면서 공급할 수 있는 후보지의 우선순위도 제안하였다. 건설공법은 북측 인력 숙련도, 자재 수급 여건을 고려하여 RC라멘조 공법이 최적화된 대안으로 설정하였으며, 15,000명 동시 수용에 따른 부대복리 및 편의시설 공급의 효율성을 고려하여 4~6개 단위를 기준으로 한 클러스터형 단지배치안을 제시하였다. 사업방식은 남북협력기금을 대출받아 개발사업자가 개발하고 수익자부담 원칙에 따라 임대료를 회수하는 유상임대 방식으로 총 사업비는 대안별로 차이가 있지만 약 800억~1,000억원 내외이며, 건설기간은 약 36개월 정도 소요될 것으로 예상된다. 근로자 숙소 입주 이후 운영관리를 위해 건설사업자가 운영관리 총괄, 요금징수, 기반시설 관리를 담당하고, 인적관리는 북측에 위임하는 이원화된 거버넌스인 가칭 개성공단 근로자숙소 운영위원회 설립을 제안하였다.