• Title/Summary/Keyword: H atoms

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HQSAR Study on Imidazo[1,2-b]pyridazine Derivatives as p38 MAP Kinase Antagonists

  • Bhujbal, Swapnil P.;Keretsu, Seketoulie;Cho, Seung Joo
    • Journal of Integrative Natural Science
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    • v.11 no.2
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    • pp.107-112
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    • 2018
  • p38 MAP kinase belongs to the Mitogen-activated protein (MAP) kinase family; a serine/threonine kinase. It plays an important role in intracellular signal transduction pathways. It is associated with the development and progression of various cancer types making it a crucial drug target. Present study involves the HQSAR analysis of recently reported imidazo[1,2-b]pyridazine derivatives as p38 MAP kinase antagonists. The model was generated with Atom (A), bond (B), chirality (Ch), and hydrogen (H) parameters and with different set of atom counts to improve the model. An acceptable HQSAR model ($q^2=0.522$, SDEP=0.479, NOC=5, $r^2=0.703$, SEE=0.378, BHL=97) was developed which exhibits good predictive ability. A contribution map for the most active compound (compound 17) illustrated that hydrogen and nitrogen atoms in the ring A and ring B, as well as nitrogen atom in ring C and the hydrogen atom in the ring D provided positive activity in inhibitory effect while, the least active compound (compound 05) possessed negative contribution to inhibitory effect. Hence, analysis of produced HQSAR model can provide insights in the designing potent and selective p38 MAP kinase antagonists.

Raman O VI Profile Analysis of Accretion and Bipoloar Outflow in Sanduleak's Star

  • Heo, Jeong-Eun;Angeloni, Rodolfo;Di Mille, Francesco;Palma, Tali;Lee, Hee-Won
    • The Bulletin of The Korean Astronomical Society
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    • v.42 no.1
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    • pp.58.4-59
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    • 2017
  • Sanduleak's star is a suspected symbiotic binary located in the Large Magellanic Cloud. It is known that it has a giant jet with physical size ~ 14pc. Its spectrum shows two strong emission bands at $6825{\AA}$ and $7082{\AA}$, which are originated from Raman-scattering of O VI by neutral hydrogen atoms. We present the high-resolution spectrum of Sanudleak's star obtained with MIKE at the Magellan-Caly telescope to investigate the O VI emission region based on the profiles of the two Raman features. In this spectrum, it is noted that the Raman $6825{\AA}$ feature exhibits a single broad peak profile, which is in high contrast with a clear triple peak profile of the Raman $7082{\AA}$ feature. In our analysis we suggest that the O VI emission region consist of three main emission parts: an accretion disk, a bipolar outflow and an optically thick, compact component surrounding the white dwarf. By performing Monte Carlo simulation we constrain the representative column density of the H I scattering region N_HI ~1${\times}$10^23 cm^-2, which is in accordance with the observed flux ratio in the two Raman features F(6825)/F(7082) ~ 4.5.

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High rate deposition and mechanical properties of SiOx film on PET and PC polymers by PECVD with the dual frequencies UHF and HF at low temperature

  • Jin, Su-B.;Choi, Yoon-S.;Choi, In-S.;Han, Jeon-G.
    • Proceedings of the Korean Vacuum Society Conference
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    • 2010.08a
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    • pp.180-180
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    • 2010
  • The design and implementation of high rate deposition process and anti-scratch property of silicon oxide film by PECVD with UHF power were investigated according to the effect of UHF input power with HF bias. New regime of high rate deposition of SiOx films by hybrid plasma process was investigated. The dissociation of OMCTS (C8H24Si4O4) precursor was controlled by plasma processes. SiOx films were deposited on polyethylene terephthalate (PET) and polycarbonate substrate by plasma enhanced chemical vapor deposition (PECVD) using OMCTS with oxygen carrier gas. As the input energy increased, the deposition rate of SiOx film increased. The plasma diagnostics were performed by optical emission spectrometry. The deposition rate was characterized by alpha-step. The mechanical properties of the coatings were examined by nano-indenter and pencil hardness, respectively. The deposition rate of the SiOx films could be controlled by the appropriate intensity of excited neutrals, ionized atoms and UHF input power with HF bias at room temperature, as well as the dissociation of OMCTS.

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Density Functional Theory Study of Silicon Chlorides for Atomic Layer Deposition of Silicon Nitride Thin Films

  • Yusup, Luchana L.;Woo, Sung-Joo;Park, Jae-Min;Lee, Won-Jun
    • Proceedings of the Korean Vacuum Society Conference
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    • 2014.02a
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    • pp.211.1-211.1
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    • 2014
  • Recently, the scaling of conventional planar NAND flash devices is facing its limits by decreasing numbers of electron stored in the floating gate and increasing difficulties in patterning. Three-dimensional vertical NAND devices have been proposed to overcome these issues. Atomic layer deposition (ALD) is the most promising method to deposit charge trap layer of vertical NAND devices, SiN, with excellent quality due to not only its self-limiting growth characteristics but also low process temperature. ALD of silicon nitride were studied using NH3 and silicon chloride precursors, such as SiCl4[1], SiH2Cl2[2], Si2Cl6[3], and Si3Cl8. However, the reaction mechanism of ALD silicon nitride process was rarely reported. In the present study, we used density functional theory (DFT) method to calculate the reaction of silicon chloride precursors with a silicon nitride surface. DFT is a quantum mechanical modeling method to investigate the electronic structure of many-body systems, in particular atoms, molecules, and the condensed phases. The bond dissociation energy of each precursor was calculated and compared with each other. The different reactivities of silicon chlorides precursors were discussed using the calculated results.

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Crystalline Analysis of Carbon Nitride Films Deposited by Reactive Sputtering System (반응성 스퍼터링 장치로 제작된 질화탄소막의 결정성 분석)

  • Lee, Ji-Gong;Ha, Se-Geun;Lee, Sung-Pil
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2003.07a
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    • pp.164-167
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    • 2003
  • Carbon nitride films with ${\beta}-C_3N_4$ crystals were grown by rf reactive magnetron sputtering system with negative DC bias. Chamber baking system to supply whole chamber with activation energy was used to reduce the contamination of H and O atoms. XRD peaks showed the existence of crystalline ${\beta}-C_3N_4$(200) and lonsdaleite structures. FTIR spectroscopy studies revealed that the film contain ${\alpha}-C_3N_4$ and ${\beta}-C_3N_4$ with $1011\;cm^{-1},\;1257\;cm^{-1}\;and\;1529\;cm^{-1}$ peaks. We could also find the grain growth of hexagonal structure from SEM photograph, which is coincident with the theoretical carbon nitride unit cell. ${\alpha}$-step was used to make the thickness profile of the grown films.

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The analysis of electron transport coefficients in $CF_4$ molecular gas by multi-term approximation of the Boltzmann equation (다항근사 볼츠만 방정식에 의한 $CF_4$ 분자가스의 전자수송계수 해석)

  • Jeon, Byung-Hoon;Park, Jae-June;Ha, Sung-Chul
    • Proceedings of the Korean Institute of Electrical and Electronic Material Engineers Conference
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    • 2001.11b
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    • pp.141-144
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    • 2001
  • An accurate cross sections set are necessary for the quantitatively understanding and modeling of plasma phenomena. By using the electron swarm method. we determine an accurate electron cross sections set for objective atoms or molecule at low electron energy range. In previous paper, we calculated the electron transport coefficients in pure $CF_4$ molecular gas by using two-term approximation of the Boltzmann equation. And by using this simulation method. we confirmed erroneous calculated results of transport coefficients for $CF_{4}$ molecule treated in this paper having 'C2v symmetry' as $C_{3}H_{8}$ and $C_{3}F_{8}$ which have large vibrational excitation cross sections which may exceed elastic momentum transfer cross section. Therefore, in this paper, we calculated the electron transport coefficients(W and $ND_L$) in pure $CF_4$ gas by using multi-term approximation of the Boltzmann equation by Robson and Ness which was developed at lames-Cook university, and discussed an application and/or validity of the calculation method by comparing the calculated results by two-term and multi-term approximation code.

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Hydrogen sulfide gas sensing mechanism study of ZnO nanostructure and improvement of sensing property by surface modification

  • Kim, Jae-Hyeon;Yong, Gi-Jung
    • Proceedings of the Korean Vacuum Society Conference
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    • 2011.02a
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    • pp.450-450
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    • 2011
  • This study reports the hydrogen sulfide gas sensing properties of ZnO nanorods bundle and the investigation of gas sensing mechanism. Also the improvement of sensing properties was also studied through the application of ZnO heterstructured nanorods. The 1-Dimensional ZnO nano-structure was synthesized by hydrothermal method and ZnO nano-heterostructures were prepared by sonochemical reaction. Scanning electron microscopy (SEM) and X-ray diffraction (XRD) spectra confirmed a well-crystalline ZnO of hexagonal structure. The gas response of ZnO nanorods bundle sensor increased with increasing temperature, which is thought to be due to chemical reaction of nanorods with gas molecules. Through analysis of X-ray photoelectron spectroscopy (XPS), the sensing mechanism of ZnO nanorods bundle sensor was explained by well-known surface reaction between ZnO surface atoms and hydrogen sulfide. However at high sensing temperature, chemical conversion of ZnO nanorods becomes a dominant sensing mechanism in current system. In order to improve the gas sensing properties, simple type of gas sensor was fabricated with ZnO nano-heterostructures, which were prepared by deposition of CuO, Au on the ZnO nanorods bundle. These heteronanostructures show higher gas response and higher current level than ZnO nanorods bundle. The gas sensing mechanism of the heteronanostructure can be explained by the chemical conversion of sensing material through the reaction with target gas.

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Substitutional Adsorption and Thermodynamic Characteristics of Proton and Di-iso-butylnitrosoamine in NaCl Aqueous Solution (NaCl 수용액내의 양성자와 디이소부틸니트로소아민의 치환흡착과 열역학적 특성)

  • HWANG Kum-Sho
    • Korean Journal of Fisheries and Aquatic Sciences
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    • v.16 no.3
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    • pp.239-245
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    • 1983
  • Electrochemical adsorption always was accompanied with solvent displacement and relative size factor(x) of adsorbate and solvent and hydrogen coverage(${\theta}$) on the lead anodic film electrode formed in phosphoric acid in NaCl solution and the sea water at $15{\sim}35^{\circ}C$ were studied by means of constant current-potential method and potentiodynamic cathodic polarization method. In this experiment, various constants and thermodynamic quantities calculated from the hydrogen coverage were also described to explain the reactivities of di-iso-butylnitrosoamine(DBNA) and proton ($H^+$) according to the changes of interactions between solute and solvent in the bulk phase and interphase. It was investigated that the average values of relative size factor and the coverage of hydrogen atoms studied with the electrode of lead anodic film formed in phosphoric acid solution in 60mM DBNA+0.5M NaCl and in 60mM DBNA+$6\%0$ sea water were about 11.0 and 0.2 respectively. Hydrogen evolution was electrochemical mechanism because of substitutional adsorption of aromatic substance with their delocalization of electrons, but in the case of non-charge transfer adsorption of aliphatic substance(DBNA) interacting relatively little with the electrode, it was combination mechanism.

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Fabrication of MISFET type hydrogen sensor for high Performance (고성능 MISFET형 수소센서의 제작과 특성)

  • Kang, K.H.;Park, K.Y.;Han, S.D.;Choi, S.Y.
    • Transactions of the Korean hydrogen and new energy society
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    • v.15 no.4
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    • pp.317-323
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    • 2004
  • We fabricated a MISFET using Pd/NiCr gate for the detecting of hydrogen gas in the air and investigated its electrical characteristics. To improve stability and high concenntration sensitivity and remove the blister generated by the penetration of hydrogen atoms Pd/NiCr catalyst gate metal are used as dual gate. To reduce the gate drift voltage caused by the inflow of hydrogen, the gate insulators of sensing and reference FFET were constructed with double insulation layers of silicon dioxide and silicon nitride. The hydrogen response of MISFET were amplified with the difference of gate voltages of both MISFET. To minimize the drift and the noise, we used a OP177 operational amplifier. The sensitivity of the Pd/NiCr gate MISFET was lower than that of Pd/Pt gate MISFET, but it showed good stability and ability to detect high concentration hydrogen up to 1000ppm.

Annealing Effect on Exchange Bias in NiFe/FeMn/CoFe Trilayer Thin Films

  • Kim, Ki-Yeon;Choi, Hyeok-Cheol;You, Chun-Yeol;Lee, Jeong-Soo
    • Journal of Magnetics
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    • v.13 no.3
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    • pp.97-101
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    • 2008
  • We investigated the exchange bias fields at the NiFe/FeMn and FeMn/CoFe interfaces in 18.9-nm NiFe/15.0-nm FeMn/17.6-nm CoFe trilayer thin films as the annealing temperature was varied from room temperature to $250^{\circ}C$ in a vacuum for 1 hour in a magnetic field of 150 Oe. Interestingly, magnetic hysteresis (M-H) measurements showed that NiFe/FeMn/CoFe trilayer thin films exhibited a completely contrasting variation of the exchange bias fields at both the NiFe/FeMn and FeMn/CoFe interfaces with annealing temperatures. High-angle X-ray diffraction (XRD) measurements indicated the absence of any discernible effect of thermal treatment on the NiFe(111) and FeMn(111) peaks. The compositional depth profile obtained from X-ray photoelectron spectroscopy (XPS) results presented the asymmetric compositional depth profiles of the Mn and Fe atoms throughout the FeMn layer. We contend that this asymmetric compositional depth profile and the preferential Mn diffusion into the NiFe layer, compared to that into the CoFe layer, are conclusive experimental evidence of the contrasting variation of the exchange bias fields at two interfaces having a common polycrystalline FeMn(111) layer.