• Bulletin of the Korean Chemical Society
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• 제4권5호
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• pp.223-227
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• 1983

A molecular dynamic computer experiment was performed on a system of 108 particles composed of a single polymer chain and solvent molecules. The state considered was in the immediate neighborhood of the triple point of the system. The polymer itself is an analog of a freely jointed chain. The Lennard-Jones potential was used to represent the interactions between all particles except for that between the chain elements forming a bond in the polymer chain, for which the interaction was expressed by a harmonic potential. The self-diffusion coefficient and velocity autocorrelation function (VACF) of a polymer were calculated at various chain lengths $N_p$, and various interaction strengths between solvent molecules and a polymer chain element. For self-diffusion coefficients D, the Einstein relation holds good; as chain length $N_p$ increases the D value decreases, and D also decreases as ${\varepsilon}_{cs}$ (the interaction parameter between the chain element and solvent molecules) increases. The relaxation time of velocity autocorrelation decreases as ${\varepsilon}_{cs}$ increases, and it is constant for various chain lengths. The diffusion coefficients in various conditions reveal that our systems are in a free draining limit as is well known from the behavior of low molecular weight polymers, this also agrees with the Kirkwood-Riesman theory.

• Bulletin of the Korean Chemical Society
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• 제13권3호
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• pp.296-306
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• 1992

$^{13}C$ spin-lattice relaxation times were measured for n-alkanes of moderate chain length, ranging from n-octane to n-dodecane, under the condition of proton broad-band decoupling within the temperature range of 248-318 K in order to gain some insight into basic features of segmental motions occurring in long chain ploymeric molecules. The NOE data showed that except for methyl carbon-13 dipole-dipole interactions between $^{13}C$ and directly bonded $^1H$ provide the major relaxation pathway, and we have analyzed the observed $T_1data$ on the basis of the internal rotational diffusion theory by Wallach and the conformational jump theory by London and Avitabile. The results show that the internal rotational diffusion constants about C-C bonds in the alkane backbone are all within the range of $10^9\;-10^10\;sec^{-1}$ in magnitude while the mean lifetimes for rotational isomers are all of the order of $10^{-11}\;-10^{-10}$ sec. Analysis by the L-A theory predicts that activation energies for conformational interconversion between gauche and trans form gradually increase as we move from the chain end toward the central C-C bond and they are within the range of 2-4 kcal/mol for all the compounds investigated.

• Bulletin of the Korean Chemical Society
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• 제9권5호
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• pp.303-308
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• 1988

Four crystal structures of dehydrated Ag(I) and Tl(I) exchanged zeolite A, $Ag_{12-x}Tl_x$-A, x = 2, 3, 4, and 5, have been determined by single-crystal x-ray diffraction techniques. Their structures were solved and refined in the cubic space group Pm3m at $21(1)^{\circ}C$. All crystals were ion exchanged in flowing streams of mixed $AgNO_3\;and\;TlNO_3$ aqueous solution, followed by dehydration at $350^{\circ}C$ and $2{\times}10^{-6}$ Torr for 2 days. In all of these structures, one-sixth of the sodalite units contain octahedral hexasilver clusters at their centers and eight $Ag^+$ ions are found on threefold axes, each nearly at the center of a 6-oxygen ring. The hexasilver cluster is stabilized by coordination to eight $Ag^+$ ions. The Ag-Ag distance in the cluster, ca. 2.92 ${\AA}$, is near the 2.89 ${\AA}$ bond length in silver metal. The remaining five-sixths of the sodalite units are empty of silver species. The first three $Tl^+$ ions per unit cell preferentially associate with 8-oxygen rings, and additional $Tl^+$ ions, if present, are found on threefold axes in the large cavity.

• 대한금속재료학회지
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• 제47권8호
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• pp.461-465
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• 2009

We study the diffusion of Ag based bimetallic nanoclusters supported on graphite. Using a molecular dynamics simulation, we reveal that the Ag clusters show rapid diffusion because of their hexagonal bottom layer. In order to decrease the rate of diffusion, we added Pt and Ni to distort the structure of the alloy cluster (i.e., the alloying method). We expected Pt to provide a stronger force on Ag atoms, and Ni to shorten the bond length and thereby change the structure of Ag cluster. However, the attempt was unsuccessful, because Pt and Ni atoms formed cores inside the Ag clusters. We therefore designed a collision system where large Ag clusters collide with small Pt or Ni clusters. Upon collision with Pt clusters, the diffusion showed little change, because Pt atoms are substituted at the Ag atomic site and form a perfectly ordered structure. The collision with Ni, however, deforms the bottom layer as well as the overall cluster structure and decreases diffusion. This outcome appoints toward the possibility of further application to the manufacture of durable nanocatalysts.

• Steel and Composite Structures
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• 제38권6호
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• pp.739-749
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• 2021

This paper introduces an improved design equation to evaluate the resisting capacity of circular reinforced concrete (RC) columns partially strengthened with outer steel tube. When RC column members are required to be strengthened according to the change in the loadings considered and/or the deterioration progress in columns, wrapping up RC column with steel circular tube, which takes the form of concrete filled steel tube (CFST), has been popularly considered because of its structural advantage induced from the confinement effect. However, the relatively high construction cost of steel tube is restricting its use to the required region, while deriving the shape of a partial CFST column. To evaluate the resisting capacity of a partial CFST column, numerical analyses need to be performed, and a numerical model proposed in the previous study for the numerical analysis of full CFST columns is used to conduct parametric studies for the introduction of a design equation. The bond-slip effect developed along the interface between the in-filled concrete and the exterior steel tube is taken into consideration and the validity of the numerical model has been established through correlation studies between experimental data and numerical results for partial CFST circular columns. Moreover, parametric studies make it possible to introduce a design equation for determining the optimum length of outer steel tube which produces partial CFST circular columns.

• Computers and Concrete
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• 제33권2호
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• pp.163-173
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• 2024

Fiber-reinforced polymers (FRP) have a proven strength enhancement capability when installed into Reinforced Concrete (RC) beams. The brittle failure of traditional FRP strengthening systems has attracted researchers to develop novel materials with improved strength and ductility properties. One such material is that known as polyethylene terephthalate (PET). This study presents a numerical investigation of the flexural behavior of reinforced concrete beams externally strengthened with PET-FRP systems. This material is distinguished by its large rupture strain, leading to an improvement in the ductility of the strengthened structural members compared to conventional FRPs. A three-dimensional (3-D) finite element (FE) model is developed in this study to predict the load-deflection response of a series of experimentally tested beams published in the literature. The numerical model incorporates constitutive material laws and bond-slip behavior between concrete and the strengthening system. Moreover, the validated model was applied in a parametric study to inspect the effect of concrete compressive strength, PET-FRP sheet length, and reinforcing steel bar diameter on the overall performance of concrete beams externally strengthened with PET-FRP.

• 광물과 암석
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• 제36권4호
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• pp.355-363
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• 2023

지구물질에 존재하는 안정 동위원소의 평형상태에서의 분화(equilibrium isotope fractionation of stable isotope)는 물질의 진동 특성(vibrational properties)에 기인하며, 지구물질이 지구시스템 내에서 겪는 다양한 지질학적 과정들을 정량적으로 이해하는 데 도움을 준다. 본 연구에서는 H₂O 분자의 clumped 동위원소의 특성을 양자화학계산을 이용하여 규명하였다. 특히, 산소 동위원소(¹⁶O, ¹⁷O, ¹⁸O)와 수소 동위원소(수소, 중수소, 삼중수소)의 조합으로 구성된 H₂O 분자에 대한 산소와 수소 동위원소간의 clumping 세기를 정량적으로 계산하고, 온도 변화에 따른 clumping 세기 변화 패턴을 분석하였다. 최적화된 분자구조의 평형 결합길이(bond length)와 결합각(bond angle)은 분자의 질량수와 무관하며, 각각 0.9631-0.9633 Å과 104.59-104.62°로 일정하였다. H₂O 분자의 3개의 진동 모드의 진동수는 동위원소 질량수가 증가함에 따라 감소하였으며, 산소보다 수소 동위원소의 변화에 더 큰 영향을 받는다. 진동수를 바탕으로 계산된 동위원소 치환반응의 평형상수 또한 수소 동위원소 질량수에 따라 더 큰 변화 양상을 보인다. 무거운 동위원소 조합의 clumping 반응의 평형상수는 로그값에서 강한 선형 상관관계를 지시한다. 세 동위원소 조합의 상대적인 clumping 강도는 HD¹⁸O에 대하여 각각 1.86배(HT¹⁸O), 1.16배(HT¹⁷O), 0.703배(HD¹⁷O)로 나타났다. Clumping의 세기인 Δ₂₁ 값은 온도의 증가에 따라 감소하며 이차 상관관계를 보인다. 이는 Δ₂₁이 온도 환경 지시자로서 이용될 가능성이 있음을 지시한다. 본 계산 결과는 ¹⁷O와 삼중수소를 포함한 clumped 동위원소 분배의 경향을 최초로 정립한 연구이다. 향후, 자연계에서 산소-수소 동위원소 조성의 기원을 보다 정량적으로 이해하기 위하여 비조화적(anharmonicity) 진동이 고려된 동위원소 분배계수의 계산 또한 필요하다. 상기한 연구 결과는 H₂O 분자의 다양한 지표환경에서의 clumped 동위원소의 측정과 이를 기반으로 한 지질환경 변화 기작을 설명하는 데 사용될 것으로 기대한다.

• 대한치과보철학회지
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• 제37권2호
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• pp.143-166
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• 1999

The success of porcelain laminate veneer depends on the bond strength between tooth structure and ceramic restoration and the design of tooth preparation. In particular, incisal coverage and incisal finish line are the two most important factors in long-term fracture resistance. Although the majority of clinicians are practicing incisal coverage and there are various opinions on the geo-metrical ratio between the clinical crown length of the remaining tooth structure and the length of incisal extension in porcelain laminate veneer and the optimal incisal finish lines. scientific evidence still loaves much to be desired. The purpose of this study was to determine the effects of the amounts of incisal coverage and the types of incisal finish line on the stress distribution in maxillary anterior porcelain laminate veneers under two different loading conditions. Three-dimensional finite element models of a maxillary anterior porcelain veneer with differ-ent amounts of incisal coverage ; 0, 1, 2, and 3mm and different incisal finish lines feathered edge, incisal bevel, reverse bevel and lingual chamfer with various amounts of lingual extension were developed. 300N force was applied at the point 0.5mm cervical of the linguoincisal edge in two loading conditions ; A) 125 degrees, B) 132 degrees. Tensile and compressive stress in ceramic and shear stress in the resin cement layer were analyzed using three-dimensional finite element method. The results were as follows : 1. The types of incisal finish line had more influence on the stress distribution in porcelain laminate veneer than the amounts of incisal coverage. 2. In case of no incisal coverage, incisal beveled laminate exhibited more evenly distributed tensile stress than feathered edged laminate. And in case of incisal coverage, reverse beveled laminate and lingual chamfered laminate with 1mm lingual extension exhibited more evenly distributed tensile stress than lingual chamfered laminates with 2mm and 3mm lingual extension. 3. As long as the lingual chamfer goes, less tensile stress was found at the incisal edge, while much more tensile stress was found at the lingual margin area in proportion to the length of lingual extension. 4. Under 125 degree load, tensile stress in porcelain laminate veneer had increased compared with that under 132 degree load and the difference exhibited by the change of the amount of tooth support was larger. 5. The types of incisal finish line and the distance from the incisal finish line to the loading point had more influence on the shear stress distribution in the resin cement layer than the amounts of incisal coverage. In contrast loading condition had little influence.

• 한국광물학회지
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• 제6권2호
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• pp.116-121
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• 1993

제올라이트 $Na_{78}Rb_{28}-X$ 단결정을 $Na_{92}-X(Na_{92}Si_{100}Al_{92}O_{384})$을 $350^{\circ}C$에서 0.1Torr의 Rb 증기로 처리하여 만들어서 그 구조를 X-선 단결정법으로 공간군 Fd3로서 결정하였다 (${\alpha}=25.045(4){\AA}$). 구조는 I>$3{\sigma}(I)$인 회절반점 353개를 사용하여 최종오차지수 $R_1=0.082$, $R_2=0.084$까지 정밀화하였다. 단위포당 92개의 $Na^+$ 이온 중 대략 28개의 $Na^+$ 이온이 환원되고, 환원되어 생성된 28개의 Na' 중 약 14개만 제올라이트 골조내에 잔류하고 있다. 소다라이트 동공내에 사면체의 대칭성 ($T_d$)을 가지고 결합각 $109.5^{\circ}$, 결합거리 $2.80(2){\AA}$를 갖는다. $Na_5{^{4+}}$ 클라스트를 이루는 4개의 말단 원자와 골조 산소원자 사이의 결합거리는 $2.80(2){\AA}$이다. 몇몇 이중 6-링의 중심에 $Na_5{^{4+}}$ 클라스트 두 개를 선형으로 연결하여 지그재그형의 덩어리로 만드는 $Na^0$원자가 있다. 소다라이트 동공 중심과 이중 6-링에 있는 $Na^0$원자의 비편재화된 전자가 $Na_5{^{4+}}$ 클라스트를 안정화시키고 있다.

• 한국강구조학회 논문집
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• 제29권4호
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• pp.269-280
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• 2017

본 연구에서는 기존 소규모 철골조에서 나타나는 현장상세 노출형 주각부와 이를 보완한 상세를 가진 약축방향 주각부에 대한 반복 가력 실험을 통해 다양한 상세를 가진 약축방향 노출형 주각부의 내진성능을 평가하였다. 실험변수는 베이스 플레이트의 두께, 앵커볼트의 개수와 매립깊이, 그리고 리브 플레이트의 유무이다. 앵커볼트의 부착성능이 주각부 내진성능에 미치는 영향을 알아보기 위해 본 연구에서는 원형강봉과 나사산이 있는 L형 갈고리 앵커볼트를 사용하였다. 실험결과, 앵커볼트의 부착성능과 베이스 플레이트의 항복유무는 주각부의 에너지 소산능력에 영향을 끼치는 것으로 나타났다. 특히, 베이스 플레이트가 현행 기준에서 제시하고 있는 최소 두께를 만족하더라도 강재 기둥이 소성모멘트에 도달하기 전 베이스 플레이트가 항복할 경우, 주각부의 구조성능이 저하될 수 있는 소지가 있는 것으로 나타났다. 하지만, 현행 구조기준에 따라 접합부 성능을 조사한 결과, 제안된 약축방향 주각부 상세는 부분 강접합으로 가정할 수 있는 것으로 나타났다. 기존의 원형강봉에 비해 부착성능이 우수한 나사산이 있는 L형 갈고리 앵커볼트는 반강접 노출형 주각부에 사용가능할 것으로 판단된다.