• Title/Summary/Keyword: Molecular structures

Search Result 1,356, Processing Time 0.032 seconds

ReaxFF and Density Functional Theory Studies of Structural and Electronic Properties of Copper Oxide Clusters

  • Baek, Joo-Hyeon;Bae, Gyun-Tack
    • Journal of the Korean Chemical Society
    • /
    • v.64 no.2
    • /
    • pp.61-66
    • /
    • 2020
  • In this study, we investigate the structural and electronic properties of copper oxide clusters, CunOn (n = 9 - 15). To find the lowest energy structures of copper oxide clusters, we use ReaxFF and density functional theory calculations. We calculate many initial copper oxide clusters using ReaxFF quickly. Then we calculate the lowest energy structures of copper oxide clusters using B3LYP/LANL2DZ model chemistry. We examine the atomization energies per atom, average bond angles, Bader charges, ionization potentials, and electronic affinities of copper oxide clusters. In addition, the second difference in energies is investigated for relative energies of copper oxide clusters.

Application of hybrid LRR technique to protein crystallization

  • Jin, Mi-Sun;Lee, Jie-Oh
    • BMB Reports
    • /
    • v.41 no.5
    • /
    • pp.353-357
    • /
    • 2008
  • LRR family proteins play important roles in a variety of physiological processes. To facilitate their production and crystallization, we have invented a novel method termed "Hybrid LRR Technique". Using this technique, the first crystal structures of three TLR family proteins could be determined. In this review, design principles and application of the technique to protein crystallization will be summarized. For crystallization of TLRs, hagfish VLR receptors were chosen as the fusion partners and the TLR and the VLR fragments were fused at the conserved LxxLxLxxN motif to minimize local structural incompatibility. TLR-VLR hybridization did not disturb structures and functions of the target TLR proteins. The Hybrid LRR Technique is a general technique that can be applied to structural studies of other LRR proteins. It may also have broader application in biochemical and medical application of LRR proteins by modifying them without compromising their structural integrity.

Design and Multi-scale Analysis of Micro Contact Printing (미세접촉인쇄기법의 설계와 다중스케일해석)

  • Kim, Jung-Yup;Kim, Jae-Hyun;Choi, Byung-Ik
    • Proceedings of the KSME Conference
    • /
    • 2003.11a
    • /
    • pp.1927-1931
    • /
    • 2003
  • Nanometer-sized structures are being applied to many fields including micro/nano electronics, optoelectronics, quantum computing, biosensors, etc. Micro contact printing is one of the most promising methods for manufacturing the nanometer-sized structures. The crucial element for the micro contact printing is the nano-resolution printing technique using polymeric stamps. In this study, a multi-scale analysis scheme for simulating the micro contact printing process is proposed and some useful analysis results are presented. Using the slip-link model [1], the dependency of viscoelasticity on molecular weight of polymer stamp is predicted. Deformation behaviors of polymeric stamps are analyzed using finite element method based upon the predicted viscoelastic properties.

  • PDF

Photoresponsive Behavior of Liquid-Crystalline Networks

  • Yu, Yanlei;Ikeda, Tomiki;Nakano, Makoto
    • 한국정보디스플레이학회:학술대회논문집
    • /
    • 2002.08a
    • /
    • pp.34-37
    • /
    • 2002
  • Freestanding azobenzene-containing liquidcrystalline network (LCN) films. with macroscopic uniaxial molecular alignment were prepared by insitu photopolymerization. By polarizing microscopy, fiber-like structures aligned in one direction were observed. Furthermore, with a confocal laser scanning microscope (CLSM), it was confirmed that the fiber-like structures were formed even in the bulk of the LCNs. Upon UV light irradiation to cause trans-cis photoisomerization of the azobenzene molecules, the LCNfilms underwent a significant and anisotropic bending toward the irradiation direction of UV light. When the bent LCNfilms were exposed to Vis light, unbending of the LCN films immediately took place and the initial flat LCN films were restored. This bending and unbending behavior of the LCN films could be repeated just by changing the wavelength of the irradiation light. It was suggested that the bending was induced by an absorption gradient which produced a volume difference between the front surface area and the bulk of the network films.

  • PDF

Electro-optic Properties of Holographic PDLC with Various PUA Structures

  • Park, Min-Sang;Kim, Eun-Hee;Woo, Ju-Yeon;Kim, Byung-Kyu
    • 한국정보디스플레이학회:학술대회논문집
    • /
    • 2002.08a
    • /
    • pp.437-440
    • /
    • 2002
  • Characteristics of holographic polymer dispersed liquid crystal(HPDLC) were studied according to various matrix materials to improve the electro-optic properties. Various types of polyurethane acrylates (PUAs) have been designed and synthesized. The morphologies of these gratings were measured by atomic force microscopy(AFM) and electro-optic properties were obtained with UV-visible spectroscopy. Real time measurements of grating fabrication have been obtained according to PUA structures. High reflection efficiency was obtained by modifying the molecular structure.

  • PDF

Light emitting thin film structures based on organic luminophors embedded in porous alumina matrixes

  • Gorokh, G.G.;Labunov, V.A.;Smirnov, A.G.;Kukhta, A.V.
    • 한국정보디스플레이학회:학술대회논문집
    • /
    • 2002.08a
    • /
    • pp.315-318
    • /
    • 2002
  • Light emitting thin film structures based on organic luminophors embedded in porous alumina matrixes are discussing. The optical properties of the luminophors in a matrix differ greatly from their properties in usual crystalline state or in a solution and they depend on the concentration of luminophors molecules of up to 10-2 mol/l. Successful experiments on filling of pores with organic luminophors and the investigation of their luminescent and optical properties were carried out.

  • PDF

Surface Photovoltage of $Al_{0.3}$$Ga_{0.7}$As/GaAs Multi-Quantum Well Structures ($Al_{0.3}$$Ga_{0.7}$As/GaAs 다중 양자 우물 구조의 표면 광전압에 관한 연구)

  • 이정열;김기홍;손정식;배인호;김인수;박성배
    • Journal of the Korean Institute of Electrical and Electronic Material Engineers
    • /
    • v.13 no.1
    • /
    • pp.21-27
    • /
    • 2000
  • We used the surface photovoltage spectroscopy(SPVS) for characterization of GaAs/Al\ulcornerGa\ulcornerAs multi-quantum well(MQW) structures grown by molecular beam epitaxy(MBE) method. Energy gap related transitions in GaAs and AlGaAs were observed. The Al composition(x=0.3) was determined by Sek's composition formula. Transition energies in MQW were determined using the differential surface photo-volatage spectroscopy)DSPVS) of the measured resonanced. In order to indentify the transitions, the experimentally observed energies were compared with results of the envelope function approximation for a rectangular quantum well. We have observed and interesting behavior of the temperature dependence(80K~300K) of the 11Hand 11L transition for sample.

  • PDF

PreSMo Target-Binding Signatures in Intrinsically Disordered Proteins

  • Kim, Do-Hyoung;Han, Kyou-Hoon
    • Molecules and Cells
    • /
    • v.41 no.10
    • /
    • pp.889-899
    • /
    • 2018
  • Intrinsically disordered proteins (IDPs) are highly unorthodox proteins that do not form three-dimensional structures under physiological conditions. The discovery of IDPs has destroyed the classical structure-function paradigm in protein science, 3-D structure = function, because IDPs even without well-folded 3-D structures are still capable of performing important biological functions and furthermore are associated with fatal diseases such as cancers, neurodegenerative diseases and viral pandemics. Pre-structured motifs (PreSMos) refer to transient local secondary structural elements present in the target-unbound state of IDPs. During the last two decades PreSMos have been steadily acknowledged as the critical determinants for target binding in dozens of IDPs. To date, the PreSMo concept provides the most convincing structural rationale explaining the IDP-target binding behavior at an atomic resolution. Here we present a brief developmental history of PreSMos and describe their common characteristics. We also provide a list of newly discovered PreSMos along with their functional relevance.

Growth and Characterization of the Multi Quantum Wells by MBE(The Growth and Electrical Properties of Resonant Tunneling Structures) (MBE에 의한 다양자 우물제작 및 특성연구(공명투과 다이오드의 제작과 전기적 특 성))

  • 김순구;강태원;홍치유;정관수;주영도
    • Journal of the Korean Vacuum Society
    • /
    • v.1 no.1
    • /
    • pp.134-138
    • /
    • 1992
  • The GaAs/AlAs double barrier structures was grown by MBE(Mo1ecular Beam Epitaxy). Mesa diode was fabricated and I-V characteristics of the diode were measured by semiconductor parameter analyser at room temperature. TEM pictures show the double barrier structure with abrupt interface. PVCR(Peak to Valley Current Ratio) proves to be independent of barrier thickness. These results show that increase in barrier thickness leads to larger valley current by non-resonant tunneling.

  • PDF

Fabrication of Organic Nanowire Electronics by Direct Printing Method

  • Park, Gyeong-Seon;Seong, Myeong-Mo
    • Proceedings of the Korean Vacuum Society Conference
    • /
    • 2012.02a
    • /
    • pp.563-563
    • /
    • 2012
  • We report a one-step fabrication of single-crystal organic nanowire arrays on substrates using a new direct printing method (liquid-bridge-mediated nanotransfer moulding, LB-nTM), which can simultaneously enable the synthesis, alignment and patterning of the nanowires using molecular ink solutions. Two- or three-dimensional complex structures of various single-crystal organic nanowires were directly fabricated over a large area with a successive process. The position of the nanowires can be aligned easily on complex structures because the mold is movable on substrates before drying the polar liquid layer, which acts as an adhesive lubricant. This efficient manufacturing method can produce a wide range of optoelectronic devices and integrated circuits with single-crystal organic nanowires.

  • PDF