• 전자공학회논문지A
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• 제28A권10호
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• pp.840-846
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• 1991

In case of the rapid thermal process by halogen lamps, an optical pyrometer is generally used to measure the temperature. It is, however, necessary to measure the temperature by the thermocouple when the process temperature is lower than 700$^{\circ}C$ and the correction of the temperature is required. Contact by the PdAg paste is commonly used out but in this case it is impossible to see the effect of surface states of the substrate, which is critical in the rapid thermal process. In this study, real temperature ramping speed of silicon substrates coveredwith various thin films such as SiO$_2$2, Si$_{3}N_{4}$, dopants, and conductive layers (Ti or Co) was investigated by a mechanical contact of the thermocouple. And the results were compared with the case in which the contact was made by the PdAg paste. Effect of process ambient was also studied. It was found that depending on the surface state, overshoot more than 100$^{\circ}C$ could occur. It was also found that in case of the substrate covered with conductive layers, mechanical contact might render the correct temperature.

• 한국건축시공학회:학술대회논문집
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• 한국건축시공학회 2023년도 봄 학술논문 발표대회
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• pp.255-256
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• 2023

The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. Computational assessment of organic corrosion inhibitors performance is a crucial step towards the design of new task-pecific materials. Herein, electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH) with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge density-unctional tight-binding (SCC-DFTB) simulations. SCC-DFTB simulations revealed that 3POH molecule can form covalent bonds with iron atoms in its neutral and protonated states, while 2POH molecule can only bond with iron through its protonated form, resulting in interaction energies of -2.534, -2.007, -1.897, and -0.007 eV for 3POH, 3POH+, 2POH+, and 2POH, respectively. Projected density of states (PDOSs) analysis of pyridines-Fe(110) interactions indicated that pyridine molecules chemically adsorbed on the iron surface.

• Bulletin of the Korean Chemical Society
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• 제30권12호
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• pp.2973-2978
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• 2009

The decomposition reaction mechanism of $CH_3CF_2O$ radical formed from hydroflurocarbon, $CH_3CHF_2$ (HFC-152a) in the atmosphere has been investigated using ab-initio quantum mechanical methods. The geometries of the reactant, products and transition states involved in the decomposition pathways have been optimized and characterized at DFT-B3LYP and MP2 levels of theories using 6-311++G(d,p) basis set. Calculations have been carried out to observe the effect of basis sets on the optimized geometries of species involved. Single point energy calculations have been performed at QCISD(T) and CCSD(T) level of theories. Out of the two prominent decomposition channels considered viz., C-C bond scission and F-elimination, C-C bond scission is found to be the dominant path involving a barrier height of 12.3 kcal/mol whereas the F-elimination path involves that of a 28.0 kcal/mol. Using transition-state theory, rate constant for the most dominant decomposition pathway viz., C-C bond scission is calculated at 298 K and found to be 1.3 ${\times}$ 10$^4s{-1}$. Transition states are searched on the potential energy surfaces involving both decomposition channels and each of the transition states are characterized. The existence of transition states on the corresponding potential energy surface are ascertained by performing Intrinsic Reaction Coordinate (IRC) calculation.

• Bulletin of the Korean Chemical Society
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• 제12권2호
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• pp.143-148
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• 1991

In the unhydrated and hydrated states, conformational free energies of L-ascorbic acid anion (AAA) were computed with an empirical potential function and the hydration shell model (a program CONBIO). The conformational energy was minimized from possible starting conformations expressed with five torsion angles of the molecule. The conformational entropy of each low energy conformation in both states was computed using a harmonic approximation. As found in L-ascorbic acid (AA), intramolecular hydrogen bonds (HBs) are proved to be of significant importance in stabilizing the overall conformations of AAA in both states, and give the folded conformations, which are quite different from those in crystal. There are competitions between HBs and hydration around O3 atom of the lactone ring and hydroxyls of the acyclic side chain. Especially, the whole conformation of AAA is strongly dependent on the water-accessibility of O3 atom. Though there is a significant effect of the hydration on conformational surface, the lowest energy conformation of the unhydrated AAA is conserved. The different patterns of HBs and hydration result in the conformations of AAA in both states being different from those of AA. It can be drawn by several feasible conformations obtained in the hydrated state that there exists an ensemble of several conformations in aqueous solution.

• Bulletin of the Korean Chemical Society
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• 제16권6호
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• pp.547-552
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• 1995

As an extension to the Kramers' restricted Hartree-Fock (KRHF) method [J. Comp. Chem., 13, 595 (1992)], we have implemented the Kramers' restricted configuration interaction (KRCI) program in order to calculate excited states as well as the ground state of polyatomic molecules containing heavy atoms. This KRCI is based on determinants composed of the two-component molecular spinors which are generated from KRHF calculations. The Hamiltonian employed in the KRHF and KRCI methods contains most of all the important relativistic effects including spin-orbit terms through the use of relativistic effective core potentials (REP). The present program which is limited to a small configuration space has been tested for a few atoms and molecules. Excitation energies of the group 14 and 16 elements calculated using the present KRCI program are in good accordance with the spectroscopic data. Calculated excitation energies for many Rydberg states of K and Cs indicate that spin-orbit terms in the REP, which are derived for the ground state, are also reliable for the description of highly excited states. The electronic states of the polyatomic molecule CH3I are probed from the molecular region to the dissociation limit. Test calculations demonstrate that the present KRCI is a useful method for the description of potential energy surface of polyatomic molecules containing heavy atoms.

• 한국전산구조공학회:학술대회논문집
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• 한국전산구조공학회 1994년도 가을 학술발표회 논문집
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• pp.167-174
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• 1994

In this study, an improved response surface method is proposed. By using gradient projection method, the sampling points for creating response surface are evaluated at the region close to the failure surface. This points are combined with linear response surface function and Rackwitz-Fiessler algorithm. Also, a method controlling the range of selecting sampling points considering the non-linearity of the limit states is proposed to reduce the error produced by approximating the non-linear limit state to linear response surface. With the examples the result of the proposed method is found to be more accurate and efficient than the previous response surface method.

• 한국자기학회지
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• 제18권4호
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• pp.131-135
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• 2008

Full-Heusler 화합물인 $Co_2TiSn$(001) 표면의 전자구조, 자성 및 반쪽금속성을 일반기울기근사(GGA)를 채택한 총퍼텐셜선형보강평면파동(FLAPW)방법을 이용하여 이론적으로 연구하였다. $Co_2TiSn$ 화합물의 (001)방향에서 2가지 가능한 표면, 즉 Co 원자들로 끝나는 면(Co-term)과 TiSn 원자들로 끝나는 면(TiSn-term)을 고려하였다. 계산된 상태밀도로부터 Co-term의 표면에서는 반쪽금속성이 깨어졌지만 TiSn-term의 표면에서는 반쪽금속성이 유지됨을 알 수 있었다. Co-term의 경우 표면 Co 원자의 좌표수가 줄어들면서 Co 원자의 채워진 소수 스핀 d-상태가 높은 에너지 영역으로 이동하여 페르미에너지에 걸치면서 반쪽금속성이 깨어진다. TiSn-term에서는 표면상태가 페르미에너지 바로 아래에 위치하면서 소수 스핀 띠간격이 가운데 층에 비하여 많이 줄어들었다. Co 원자의 자기모멘트는 Co-term의 표면에서는 내부 층에 비하여 약 10 % 증가한 1.16 ${\mu}_B$의 값을 가지는 반면 TiSn-term의 표면 바로 아래층에서는 내부 층과 비슷한 값(1.03 ${\mu}_B$)을 가졌다.

• E2M - 전기 전자와 첨단 소재
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• 제8권4호
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• pp.418-425
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• 1995

The surface of GaAs was treated by using the 0.1M solution of N $a_{2}$S.9 $H_{2}$O. The passivation of the surface in this sample was investigated by the photoreflectance(PR) experiment. The surface electric field( $E_{s}$) and built-in voltage( $V_{bi}$ ) discussed from Franz-Keldysh oscillation of PR signals. The density of surface states and Fermi level of GaAs treated with N $a_{2}$S.9 $H_{2}$O for 40min were determined 1.61*10$^{12}$ c $m^{-2}$ and 0.73eV. These values were about 15 and 10% smaller than those in untreated sample.e.

• 융합신호처리학회 학술대회논문집
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• 한국신호처리시스템학회 2003년도 하계학술대회 논문집
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• pp.153-156
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• 2003

This short paper suggests a control strategy using a stepwise fuzzy moving sliding surface. The moving surface is a Sugeno-type fuzzy system that has the angle of state error vector and the distance from the origin in the phase plane as inputs and a first-order linear differential equation as an output. The surface initially passes arbitrary initial states and subsequently moves towards a predetermined surface via rotating or shifting. the proposed method reduces the reaching and tracking time and improves robustness. The asymptotic stability of the fuzzy sliding surface is proved. The validity of the proposed control scheme is shown in computer simulation for a second-order nonlinear system.

• 분석과학
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• 제14권6호
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• pp.494-498
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• 2001

크로메이트를 대체하기 위한 새로운 표면처리 화합물로서 cerium nitrate를 사용하고 Al도금강판에 적용하였을 때, 그 표면의 특성을 정밀하게 분석하였다. 그 결과, cerium nitrate로 처리된 Al도금강판의 표면층에서 cerium은 (+4) 산화 상태와 (+3) 산화 상태의 혼합된 형태로 존재하며 각각의 상대적 비율은 57 % 및 43 %인 것으로 나타났다. 이러한 cerium 화합물의 피막은 Al도금층의 자연산화막과 더불어 도금강판의 표면에 보호 피막을 형성하여 Al도금강판의 표면 부식을 방지하게 된다.