• Title/Summary/Keyword: stacking interaction

Search Result 62, Processing Time 0.022 seconds

Investigation of the Scanning Tunneling Microscopy Image, the Stacking Pattern and the Bias-voltage Dependent Structural Instability of 2,2'-Bipyridine Molecules Adsorbed on Au(111) in Terms of Electronic Structure Calculations

  • Suh, Young-Sun;Park, Sung-Soo;Kang, Jin-Hee;Hwang, Yong-Gyoo;Jung, D.;Kim, Dong-Hee;Lee, Kee-Hag;Whangbo, M.-H.
    • Bulletin of the Korean Chemical Society
    • /
    • v.29 no.2
    • /
    • pp.438-444
    • /
    • 2008
  • A self-assembled monolayer of 2,2'-bipyridine (22BPY) molecules on Au(111) underwent a structural phase transition when the polarity of a bias voltage was switched in scanning tunneling microscopy (STM) experiments. The nature of two bright spots representing each 22BPY molecule on Au(111) in the high-resolution STM images was identified by calculating the partial density plots for a monolayer of 22BPY molecules adsorbed on Au(111) using tight-binding electronic structure calculations. The stacking pattern of the chains of 22BPY molecules on Au(111) was explained by examining the intermolecular interactions between the 22BPY molecules based on first principles electronic structure calculations for a 22BPY dimer, (22BPY)2. The structural instability of the 22BPY molecule arrangement caused by a change in the bias voltage switch was investigated by estimating the adsorbate-surface interaction energy using a point-charge approximation for Au(111).

Multi-classifier Fusion Based Facial Expression Recognition Approach

  • Jia, Xibin;Zhang, Yanhua;Powers, David;Ali, Humayra Binte
    • KSII Transactions on Internet and Information Systems (TIIS)
    • /
    • v.8 no.1
    • /
    • pp.196-212
    • /
    • 2014
  • Facial expression recognition is an important part in emotional interaction between human and machine. This paper proposes a facial expression recognition approach based on multi-classifier fusion with stacking algorithm. The kappa-error diagram is employed in base-level classifiers selection, which gains insights about which individual classifier has the better recognition performance and how diverse among them to help improve the recognition accuracy rate by fusing the complementary functions. In order to avoid the influence of the chance factor caused by guessing in algorithm evaluation and get more reliable awareness of algorithm performance, kappa and informedness besides accuracy are utilized as measure criteria in the comparison experiments. To verify the effectiveness of our approach, two public databases are used in the experiments. The experiment results show that compared with individual classifier and two other typical ensemble methods, our proposed stacked ensemble system does recognize facial expression more accurately with less standard deviation. It overcomes the individual classifier's bias and achieves more reliable recognition results.

MOLECULAR DYNAMICS SIMULATION OF STRESS INDUCED GRAIN BOUNDARY MIGRATION DURING NANOINDENTATION EXPERIMENTS (나노압흔시 응력에 따른 결정립계거동의 분자역학모사)

  • Yoon, Jang-Hyeok;Kim, Seong-Jin;Chang, Ho
    • Proceedings of the Materials Research Society of Korea Conference
    • /
    • 2003.11a
    • /
    • pp.39-39
    • /
    • 2003
  • Molecular dynamics (MD) simulation was performed to study the stress induced grain boundary migration caused by the interaction of dislocations with a gain boundary. The simulation was carried out in a Ni block (295020 atoms) with a ∑ = 5 (210) grain boundary and an embedded atom potential for Ni was used for the MD calculation. Stress was provided by indenting a diamond indenter and the interaction between Ni surface and diamond indenter was assumed to have a fully repulsive force to emulate a faction free surface. Results showed that the indentation nucleated perfect dislocations and the dislocations produced stacking faults in the form of a parallelepiped tube. The parallelepiped tube consisted of two pairs of parallel dislocations with Shockley partials and was produced successively during the penetration of the indenter. The dislocations propagated along the parallelepiped slip planes and fully merged onto the ∑ = 5 (210) grain boundary without emitting a dislocation on the other grain. The interaction of the dislocations with the grain boundary induced the migration of the grain boundary plane in the direction normal to the boundary plane and the migration continued as long as the dislocations merged onto the grain boundary plane. The detailed mechanism of the conservative motion of atoms at the gram boundary was associated with the geometric feature of the ∑ = 5 (210) grain boundary.

  • PDF

Effect of Neighbor Base Sequences on the Base Pair Stabilities at d(CXG) and d(GXC) in Human ε-globin Promoter (사람의 ε-글로빈 프로모트에서 d(CXG)와 d(GXC)의 안정성에 인접한 염기 서열들의 영향 에 관한 연구)

  • Chung, In-Ae;Gang, Jong-Back
    • Journal of Life Science
    • /
    • v.12 no.2
    • /
    • pp.208-212
    • /
    • 2002
  • Human $\varepsilon$-globin DNA fragment was used to determine the thermal stabilities of base pairs at d(CXG) and d(GXC) by Temperature Gradient Gel Electrophoresis(TGGE). The base pair stability depends on the hydrogen bonding interaction and base stacking interaction of neighbor base sequence. The orders of base pair stabilities were T.AG.A = A.G>C.T>T.C>C.A>A.C for d(GXC).d(GYC).

Evaluation of interaction between organic solutes and a membrane polymer by an inverse HPLC method

  • Kiso, Yoshiaki;Hosogi, Katsuya;Kamimoto, Yuki;Jung, Yong-Jun
    • Membrane and Water Treatment
    • /
    • v.5 no.3
    • /
    • pp.171-182
    • /
    • 2014
  • Organic compounds are adsorbed on RO/NF membranes, and the adsorption may influence the rejection of organic compounds by the membranes. Because almost RO/NF membranes are composite membranes, the results obtained by adsorption experiment with using membrane pieces are unable to avoid the influence by the support membrane. In this work, the interaction between membrane polymer and organic solutes was examined by an inverse HPLC methodology. Poly (m-phenylenetrimesoylate), the constituent of skin layer of RO/NF membranes, was coated on silica gel particles and used as a stationary phase for HPLC. When water was used as a mobile phase, almost hydrophilic aliphatic compounds were not effectively adsorbed on the stationary phase, although hydrophobic compounds were slightly adsorbed. The results indicated that the hydrophilic aliphatic compounds are useful probe solutes to examine the molecular sieving effect of a membrane. When water was used as a mobile phase, the aromatic compounds were strongly retained, and therefore $CH_3CN/H_2O$ (30/70) was used as a mobile phase. It was revealed that the adsorption of aromatic compounds was controlled by stacking between solute and polymer and was hindered by non-planar structure and substituents.

Free vibration of conical shell frusta of variable thickness with fluid interaction

  • M.D. Nurul Izyan;K.K. Viswanathan;D.S. Sankar;A.K. Nor Hafizah
    • Structural Engineering and Mechanics
    • /
    • v.90 no.6
    • /
    • pp.601-610
    • /
    • 2024
  • Free vibration of layered conical shell frusta of thickness filled with fluid is investigated. The shell is made up of isotropic or specially orthotropic materials. Three types of thickness variations are considered, namely linear, exponential and sinusoidal along the radial direction of the conical shell structure. The equations of motion of the conical shell frusta are formulated using Love's first approximation theory along with the fluid interaction. Velocity potential and Bernoulli's equations have been applied for the expression of the pressure of the fluid. The fluid is assumed to be incompressible, inviscid and quiescent. The governing equations are modified by applying the separable form to the displacement functions and then it is obtained a system of coupled differential equations in terms of displacement functions. The displacement functions are approximated by cubic and quintics splines along with the boundary conditions to get generalized eigenvalue problem. The generalized eigenvalue problem is solved numerically for frequency parameters and then associated eigenvectors are calculated which are spline coefficients. The vibration of the shells with the effect of fluid is analyzed for finding the frequency parameters against the cone angle, length ratio, relative layer thickness, number of layers, stacking sequence, boundary conditions, linear, exponential and sinusoidal thickness variations and then results are presented in terms of tables and graphs.

The Secondary Defect Structure in Al-Cu-Mg Alloy (Al-Cu-Mg 합금에 있어서의 2차 결함조직)

  • Cho, Hyun-Kee;Woo, Kee-Do
    • Applied Microscopy
    • /
    • v.16 no.2
    • /
    • pp.14-24
    • /
    • 1986
  • The interrelation of secondary defects, intermediate S' phase and aging condition in Al-2.0 wt% Cu-1.1 wt% Mg alloy is studied by transmission electron microscope. The results obtained in this study are as follows. 1. High density of dislocation loops, helices and stacking faults are observed in this specimen with aging treatment. 2. The number of dislocation loops and the width of loop free zone (LFZ) are increased with aging time. 3. The intermediate S' phase precipitates and grows on the dislocations and secondary defects. 4. The misfit dislocations are formed around intermediate S' phase. 5. It is thought that the helices appear to be produced by the climb of screw dislocations, while the dislocation loops appear to be formed both by condensation of vacancies into collapsed discs and by interaction of helices with screw of opposite sign.

  • PDF

Precipitation In Inconel 718 Alloy

  • Park, Hyung-Sup;Park, Ju
    • Nuclear Engineering and Technology
    • /
    • v.4 no.3
    • /
    • pp.203-213
    • /
    • 1972
  • The precipitation sequence of Inconel 718 alloy, aged at $760^{\circ}C$ for times up to 200 hr, has been studied by means of electron microscopy and X-ray diffraction methods. The dominant hardening phase was identified as the metastable, body-centered tetragonal $Ni_3Nb$ Phase in the morphology of platelets. The other phases identified in the aging sequence were (Nb, Ti)C and the stable acicular phase of orthorhombic $Ni_3Nb.$ The observations were made on the interaction of dislocations with the precipitates in the underaged condition. The shearing of the precipitates and the planar defects, e.g., stacking faults on i1101 planes of the intermetallic phase, were observed.

  • PDF

Investigation into the development of automatic VLM-$_{ST}$ process utilizing two step cutting and two reference shapes (2단계 절단과 두개의 적층 기준형상을 이용한 전자동 VLM-$_{ST}$ 공정 개발에 관한 연구)

  • 안동규;이상호;김효찬;양동열;박승교
    • Proceedings of the Korean Society of Precision Engineering Conference
    • /
    • 2003.06a
    • /
    • pp.62-65
    • /
    • 2003
  • VLM-ST process requires an additional human interaction due to the manual stacking and bonding. Hence, building time, building cost and the part quality are dependent on the skill of labor. In this present work, a novel rapid prototyping (RP) process, as an automatic VLM-ST (VLM-STA), has been proposed to improve building efficiency of VLM-ST process and reliability of products. The apparatus of VLM-STA is designed to embody the process. Several characteristics of the proposed process and the apparatus are discussed. In order to examine the efficiency and the applicability of the proposed process, various three-dimensional shapes, such as a piston and a human head shape, are fabricated on the apparatus.

  • PDF

Novel Linking Ligand Containing Sulfur-Donor Atoms and Its Compounds of Palladium and Silver

  • Lee, Hee-K.;Lee, Soon-W.
    • Bulletin of the Korean Chemical Society
    • /
    • v.28 no.3
    • /
    • pp.421-426
    • /
    • 2007
  • A linking ligand containing sulfur donor atoms in the terminal thiophene rings, 1,2-bis(thiophen-2-ylmethylene) hydrazine (L), was prepared by Schiff-base condensation. Ligand L reacted with [PdCl2(NCPh)2] to produce a molecular Pd compound [PdL2Cl2] (1). On the other hand, it reacted with AgNO3 and AgClO4 to produce a 2-D network [AgL0.5(NO3)] (2) and a 1-D polymer [AgL]ClO4 (3), respectively, whose structures are based on secondary intermolecular forces such as H-bonding, van der Waals interaction, and π-π stacking. Polymer 2 exhibited photoluminescence at room temperature in the solid state.