• Korea-Australia Rheology Journal
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• 제21권4호
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• pp.213-223
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• 2009

Taylor-Couette flow (i.e., flow between concentric, rotating cylinders) has long served as a paradigm for studies of hydrodynamic stability. For Newtonian fluids, the rich cascade of transitions from laminar, Couette flow to turbulent flow occurs through a set of well-characterized flow states (Taylor Vortex Flow, wavy Taylor vortices, modulated wavy vortices, etc.) that depend on the Reynolds numbers of both the inner and outer cylinders ($Re_i$ and $Re_o$). While extensive work has been done on (a) the effects of weak viscoelasticity on the first few transitions for $Re_o=0$ and (b) the effects of strong viscoelasticity in the limit of vanishing inertia ($Re_i$ and $Re_o$ both vanishing), the viscoelastic Taylor-Couette problem presents an enormous parameter space, much of which remains completely unexplored. Here we describe our recent experimental efforts to examine the effects of drag reducing polymers on the complete range of flow states observed in the Taylor-Couette problem. Of particular importance in the present work is 1) the rheological characterization of the test solutions via both shear and extensional (CaBER) rheometry, 2) the wide range of parameters examined, including $Re_i$, $Re_o$ and Elasticity number E1, and 3) the use of a consistent, conservative protocol for accessing flow states. We hope that by examining the stability changes for each flow state, we may gain insights into the importance of particular coherent structures in drag reduction, identify simple ways of screening new drag reducing additives, and improve our understanding of the mechanism of drag reduction.

• 대한화학회지
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• 제53권6호
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• pp.784-792
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• 2009

본 연구는 과학 교사들의 과학과 교수 . 학습 설계 시 도움이 되는 자료를 제공하기 위하여 각 시-도 교수학습지원센터와 서울특별시과학전시관 홈페이지에 게재되어 있는 교수-학습 과정안에 나타나는 교육과정 위계 부적합 사례를 조사하였다. 교육과정 위계 부적합 사례는 7학년 ‘물질의 세 가지 상태’ 단원에 한정하였으며, 분석에 사용한 내용 요소는 물질의 상태 변화, 분자, 분자 모형이었다. 그 결과 교육과정 위계 부적합 사례에 해당하는 내용 요소는 ‘물질의 상태 변화’에서는 플라즈마, 상평형, 눈이 생기는 현상, 물의 특이성, 결정성과 비결정성 고체의 분류, 열에너지, 물리 변화 등 7종류였으며, ‘분자 모형’에서는 분자 운동, 밀도가 발견되었다. 그리고 ‘분자’에서는 교육과정 위계 부적합 사례가 발견되지 않았다.

• Bulletin of the Korean Chemical Society
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• 제21권7호
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• pp.720-726
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• 2000

The analytic gradient method for the equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) energy has been extended to employ a reduced molecular orbital (MO) space. Not only the innermost core MOs but also some of the outermost virtua l MOs can be dropped in the reduced MO space, and a substantial amount of computation time can be reduced without deteriorating the results. In order to study the magnitudes and trends of the effects of the dropped MOs, the geometries and vibrational properties of the ground and excited states of BF, CO, CN, N2, AlCl, SiS, P2, BCl, AIF, CS, SiO, PN and GeSe are calculated with different sizes of molecular orbital space. The 6-31 G* and the aug-cc-pVTZ basis sets are employed for all molecules except GeSc for which the 6-311 G* and the TZV+f basis sets are used. It is shown that the magnitudes of the drop-MO effects are about $0.005\AA$ in bond lengths and about 1% on harmonic frequencies and IR intensities provided that the dropped MOs correspond to (1s), (1s,2s,2p), an (1s,2s,2p,3s,3p) atomic orbitals of the first, the second, and the third row atoms, respectively. The geometries and vibrational properties of the first and the second excited states of HCN and HNC are calculated by using a drastically reduced virtual MO space as well as with the well defined frozen core MO space. The results suggest the possibility of using a very smalI MO space for qualitative study of valence excited states.

• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3738-3742
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• 2013

The reaction mechanism of $SiF_2$ radical with HNCO has been investigated by the B3LYP method of density functional theory(DFT), while the geometries and harmonic vibration frequencies of reactants, intermediates, transition states and products have been calculated at the B3LYP/$6-311++G^{**}$ level. To obtain more precise energy result, stationary point energies were calculated at the CCSD(T)/$6-311++G^{**}$//B3LYP/$6-311++G^{**}$ level. $SiF_2+HNCO{\rightarrow}IM3{\rightarrow}TS5{\rightarrow}IM4{\rightarrow}TS6{\rightarrow}OSiF_2CNH(P3)$ was the main channel with low potential energy, $OSiF_2CNH$ was the main product. The analyses for the combining interaction between $SiF_2$ radical and HNCO with the atom-in-molecules theory (AIM) have been performed.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.217-217
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• 2016

The amorphous InGaZnO (a-IGZO) is widely accepted as a promising channel material for thin-film transistor (TFT) applications owing to their outstanding electrical properties [1, 2]. However, a-IGZO TFTs have still suffered from their bias instability with illumination [1-4]. Up to now, many researchers have studied the sub-gap density of states (DOS) as the root cause of instability. It is well known that defect states can influence on the performances and stabilities of a-IGZO TFTs. The defects states should be closely related with the deposition condition, including sputtering power, and pressure. Nevertheless, it has not been reported how these defects are created during conventional RF magnetron sputtering. In general, during conventional RF magnetron sputtering process, negative oxygen ions (NOIs) can be generated by electron attachment in oxygen atom near target surface and then accelerated up to few hundreds eV by a self-bias; at this time, the high energy bombardment of NOIs induce defects in oxide thin films. Recently, we have reported that the properties of IGZO thin films are strongly related with effects of NOIs which are generated during the sputtering process [5]. From our previous results, the electrical characteristics and the chemical bonding states of a-IGZO thin films were depended with the bombardment energy of NOIs. And also, we suggest that the deep sub-gap states in a-IGZO as well as thin film properties would be influenced by the bombardment of high energetic NOIs during the sputtering process.In this study, we will introduce our novel technology named as Magnetic Field Shielded Sputtering (MFSS) process to prevent the NOIs bombardment effects and present how much to be improved the properties of a-IGZO thin film by this new deposition method. We deposited a-IGZO thin films by MFSS on SiO2/p-Si and glass substrate at various process conditions, after which we investigated the morphology, optical and electrical properties of the a-IGZO thin films.

• International Journal of Aeronautical and Space Sciences
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• 제16권3호
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• pp.347-359
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• 2015

A method of describing the rovibrational energy transitions and coupled chemical reactions in the direct simulation Monte Carlo (DSMC) calculations is constructed for $H(^2S)+H_2(X^1{\Sigma}_g)$ and $He(^1S)+H_2(X^1{\Sigma}_g)$. First, the state-specific total cross sections for each rovibrational states are proposed to describe the state-resolved elastic collisions. The state-resolved method is constructed to describe the rotational-vibrational-translational (RVT) energy transitions and coupled chemical reactions by these state-specific total cross sections and the rovibrational state-to-state transition cross sections of bound-bound and bound-free transitions. The RVT energy transitions and coupled chemical reactions are calculated by the state-resolved method in various heat bath conditions without relying on a macroscopic properties and phenomenological models of the DSMC. In nonequilibrium heat bath calculations, the state-resolved method are validated with those of the master equation calculations and the existing shock-tube experimental data. In bound-free transitions, the parameters of the existing chemical reaction models of the DSMC are proposed through the calibrations in the thermochemical nonequilibrium conditions. When the bound-free transition component of the state-resolved method is replaced by the existing chemical reaction models, the same agreement can be obtained except total collision energy model.

• Bulletin of the Korean Chemical Society
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• 제34권10호
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• pp.2883-2888
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• 2013

To enhance the power conversion efficiency of dye-sensitized solar cell (DSSC), the surface of titanium dioxide ($TiO_2$) photoelectrode was modified by hydroxylation treatment with $NH_4OH$ solution at $70^{\circ}C$ for 6 h. The $NH_4OH$ solutions of various concentrations were used to introduce the hydroxyl groups on $TiO_2$ surface. As the concentration of $NH_4OH$ was increased, the short-circuit current density ($J_{SC}$) value and conversion efficiency of solar cells were increased because the amount of adsorbed dye molecules on $TiO_2$ surface was increased. As a result of the surface modification to introduce hydroxyl groups, the concentration of adsorbed dye on the $TiO_2$ surface could be improved up to 32.61% without the changes of morphology, surface area and pore volume of particles. The morphology, the specific surface area, the pore volume and the chemical states of $TiO_2$ surface were characterized by using FE-SEM, $N_2$ adsorption-desorption isotherms and XPS measurements. The amount of adsorbed dye and the performance of fabricated cells were analyzed by using UV-Vis absorption spectroscopy and solar simulator.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2015년도 제49회 하계 정기학술대회 초록집
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• pp.63.2-63.2
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• 2015

Controlling and sensing spin states of magnetic molecules such as metallo-porphyrins at the single molecule level is essential for spintronic molecular device applications. Axial coordinations of diatomic molecules to metallo-porphyrins also play key roles in dynamic processes of biological functions such as blood pressure control and immune response. However, probing such reactions at the single molecule level to understand their physical mechanisms has been rarely performed. Here we present on our single molecule association and dissociation experiments between diatomic and metallo-porphyrin molecules on Au(111) describing its adsorption structures, spin states, and dissociation mechanisms. We observed bright ring shapes in NO adsorbed metallo-porphyrin compelxes and explained them by considering tilted binding and precession motion of NO. Before NO exposure, Co-porphryin showed a clear zero-bias peak in scanning tunneling spectroscopy, a signature of Kondo effect in STS, whereas after NO exposures it formed a molecular complex, NO-Co-porphyrin, that did not show any zero-bias feature implying that the Kondo effect was switched off by binding of NO. Under tunneling junctions of scanning tunneling microscope, both positive and negative energy pulses. From the observed power law relations between dissociation rate and tunneling current, we argue that the dissociations were inelastically induced with molecular orbital resonances. Our study shows that single molecule association and dissociation can be used to probe spin states and reaction mechanisms in a variety of axial coordination between small molecules and metallo-porphyrins.

• 공업화학
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• 제32권4호
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• pp.385-392
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• 2021

본 연구에서는 Co/CeO₂ 촉매 제조 시 코발트의 첨가 함량 및 세리아의 소성온도에 따른 물리·화학적 특성 및 일산화질소 산화 성능을 비교하였다. Co/CeO₂ 촉매의 구조적 특성은 XRD, BET 분석을 통하여 확인하였으며, 코발트 표면밀도에 따른 표면 결정 상태를 제안하였다. 또한, Raman, XPS 분석을 통하여 촉매의 산화가 및 산소 결합 상태를 확인하였으며, 일산화질소 산화 성능과의 관계를 제안하였다. H₂-TPR 분석을 통하여 촉매의 특성 변화에 따른 산소전달특성을 확인하였으며, 일산화질소 산화를 위한 촉매의 활성점(Co³⁺)을 제안하였다.

• 대한금속재료학회지
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• 제46권9호
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• pp.604-608
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• 2008

The layered compounds vanadium disulfide($VS_2$) and vanadium dioxide($VO_2$) intercalated with Li are investigated for using the Discrete Variational $(DV)-X{\alpha}$ molecular orbital method. The chemical bonding properties of the atoms were examined by bond overlap population of electronic states. The plot of density of states supports the covalent bonding properties by showing the overlap between the atoms. There is a strong tendency of covalent bonding between V-S and V-O. The intensity of covalent bonding of $VS_2$ is stronger than $VO_2$. The net charge of $LiVO_2$ is higher than that of $LiVS_2$. This results of the calculation of $VO_2$ and $VS_2$ indicate that $(DV)-X{\alpha}$ method can be widely applied in the new practical materials.