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1-부텐 저온 올리고머화 반응을 통한 장쇄 올레핀의 합성반응
김용태,( Joseph P. Chada ),( Zhuoran Xu ),( Yomaira J. Pagan-torres ),( Devon C. Rosenfeld ),( William L. Winniford ),( Eric Schmidt ),( George W. Huber ),전기원 한국공업화학회 2015 한국공업화학회 연구논문 초록집 Vol.2015 No.0
현재 북미지역은 셰일가스의 수압파쇄법의 발달로 인하여 풍부한 천연가스자원을 확보하고 있다. 셰일가스는 C1-C4 범위의 알칸을 함유하고 있으며 이는 다양한 화학산업에 원료로 사용될 수 있다. 올레핀(C2-C4)은 즉시 이용가능하고, 가격경제적이며, 쉽게 화학물질로 전환가능하여 화학산업에서 주요 building block으로 쓰이고 있다. 장쇄 올레핀은 산촉매를 사용한 C2-C4범위의 올레핀의 올리고머화 공정을 통하여 합성될 수 있다. 장쇄 올레핀 (C6-C30)은 폴리에틸렌 (40%), 알코올 (17%), 폴리알파올레핀 (12%), 플라스틱 (7%), 오일 (6%) 등에 사용할 수있다. 본 연구에서는, 제올라이트 (H-ferrierite)를 사용하여 1-부텐 올리고머화 반응을 진행하였다. Two-dimensional gas chromatography (GCxGC-FID-MS)를 사용하여 200개 이상의 이성질체를 포함한 파라핀, 올레핀, 아로마틱, 나프텐, 나프탈린을 검출하였다. 표면에 카보양이온 화학적 성질을 갖는 촉매가 반응공정 변수에 따라서 선택적으로 작동할 수 있는지 (1) Mechanism, (2) Kinetic, (3) Stability 측면에서 살펴보았다.
Si(0 0 1) surface optical anisotropies induced by π-conjugated overlayers and oxidation
W.G. Schmidt,A. Hermann,F. Fuchs,F. Bechstedt 한국물리학회 2006 Current Applied Physics Vol.6 No.3
A density functional (DFT–GGA) study on the modification of the Si(001) surface optical response upon adsorption of 9,10-phenanthrenequinone and oxidation is presented. In the first case it is found that intramolecular p–p* transitions as well as adsorption-modified Si bulk states contribute to the optical signal. The molecular contributions differ strongly from the respective signals of gas-phase molecules, indicating the need for a cautious interpretation of experimental data. The calculations for oxidized Si structures show that local Si lattice deformations accompanying the oxidation of Si bulk bonds directly at the silicon–silicon oxide interface give rise to pronounced optical anisotropies that explain the experimental findings very well. In contrast, calculations for translationally invariant oxide structures fail to reproduce the experiment. This indicates the oxidation to occur layer-by-layer and strong disorder of the silicon oxide layers immediately above the interface.
Si(0 0 1) c(4 × 2)?p(2 × 2) surface phase transitions induced by electric fields and doping
W.G. Schmidt,K. Seino 한국물리학회 2006 Current Applied Physics Vol.6 No.3
Density functional calculations on the relative stability ofc(4· 2) andp(2· 2) reconstructed Si(001) surfaces exposed to external elec-tric elds and charge injection are presented. Electric elds parallel to the [001] direction or electrons inserted into surface states arefound to favor thep(2· 2) over thec(4· 2) reconstruction. This explains recent experimental ndings for Si and Ge(001).
Identification of small scale biochemical networks based on general type system perturbations
Schmidt, Henning,Cho, Kwang-Hyun,Jacobsen, Elling W. Blackwell Science Ltd 2005 The FEBS journal Vol.272 No.9
<P>New technologies enable acquisition of large data-sets containing genomic, proteomic and metabolic information that describe the state of a cell. These data-sets call for systematic methods enabling relevant information about the inner workings of the cell to be extracted. One important issue at hand is the understanding of the functional interactions between genes, proteins and metabolites. We here present a method for identifying the dynamic interactions between biochemical components within the cell, in the vicinity of a steady-state. Key features of the proposed method are that it can deal with data obtained under perturbations of any system parameter, not only concentrations of specific components, and that the direct effect of the perturbations does not need to be known. This is important as concentration perturbations are often difficult to perform in biochemical systems and the specific effects of general type perturbations are usually highly uncertain, or unknown. The basis of the method is a linear least-squares estimation, using time-series measurements of concentrations and expression profiles, in which system states and parameter perturbations are estimated simultaneously. An important side-effect of also employing estimation of the parameter perturbations is that knowledge of the system's steady-state concentrations, or activities, is not required and that deviations from steady-state prior to the perturbation can be dealt with. Time derivatives are computed using a zero-order hold discretization, shown to yield significant improvements over the widely used Euler approximation. We also show how network interactions with dynamics that are too fast to be captured within the available sampling time can be determined and excluded from the network identification. Known and unknown moiety conservation relationships can be processed in the same manner. The method requires that the number of samples equals at least the number of network components and, hence, is at present restricted to relatively small-scale networks. We demonstrate herein the performance of the method on two small-scale <I>in silico</I> genetic networks.</P>
Perylene Bisimide Radicals and Biradicals: Synthesis and Molecular Properties
Schmidt, David,Son, Minjung,Lim, Jong Min,Lin, Mei‐,Jin,Krummenacher, Ivo,Braunschweig, Holger,Kim, Dongho,Wü,rthner, Frank WILEY‐VCH Verlag 2015 Angewandte Chemie. international edition Vol.54 No.47
<P><B>Abstract</B></P><P>Unprecedented neutral perylene‐3,4:9,10‐tetracarboxylic acid bisimide (PBI) radicals and biradicals were synthesized by facile chemical oxidation of 4‐hydroxyaryl‐substituted PBIs. Subsequent characterization by optical and magnetic spectroscopic techniques, as well as quantum chemical calculations, revealed an open‐shell singlet biradical ground state for the PBI biradical <B>OS</B>‐<B>2<SUP>..</SUP></B> (〈s<SUP>2</SUP>〉=1.2191) with a relatively small singlet–triplet energy gap of 0.041 eV and a large singlet biradical character of <I>y</I>=0.72.</P>
Cho, W. B.,Yim, J. H.,Choi, S. Y.,Lee, S.,Schmidt, A.,Steinmeyer, G.,Griebner, U.,Petrov, V.,Yeom, D.-I.,Kim, K.,Rotermund, F. WILEY-VCH Verlag 2010 Advanced Functional Materials Vol.20 No.12
<P>Single-walled carbon-nanotube absorbers are experimentally demonstrated for laser mode-locking. A saturable absorber device is used to mode-lock three different bulk solid-state lasers in a 500 nm-wide wavelength interval. The devices exhibit a low saturation fluence of <10 mu J cm(-2), low scattering losses, and an exceptionally rapid relaxation, with time constants reaching <100 fs. The latter two properties are explained by a decreased curling tendency and increased tube-to-tube interactions of the nanotubes, respectively. These properties are the result of an optimized manufacturing procedure in combination with the use of a starting material with a higher microscopic order. The decreased scattering enables universal use of these devices in bulk solid-state lasers, which tend to be highly sensitive against non-saturable device losses as caused by scattering. The favorable saturable absorption properties are experimentally verified by mode-locking the three lasers, which all exhibit near transform-limited performance with about 100 fs pulse duration. The complete and unconditional absence of Q-switching side bands verifies the small saturation fluence of these devices.</P>