• Title/Summary/Keyword: molecular interface

Search Result 432, Processing Time 0.029 seconds

Carbamate-Based Surface Reactions for Release of Amine Molecules from Electroactive Self-Assembled Monolayers

  • Hong, Dae-Wha;Kang, Kyung-Tae;Hong, Seok-Pyo;Shon, Hyun-Kyong;Lee, Tae-Geol;Choi, In-Sung S.
    • Proceedings of the Korean Vacuum Society Conference
    • /
    • 2011.08a
    • /
    • pp.208-209
    • /
    • 2011
  • In this work, we developed self-assembled monolayers (SAMs) of alkanethiols on gold that can release amine groups, when an electrical potential was applied to the gold. The strategy was based on the introduction of the electroactive carbamate group, which underwent the two-electron oxidation with simultaneous release of the amine molecules, to alkanethiols. The synthesis of the designed thiol compounds was achieved by coupling isocyanate-containing compound with hydroquinone. The electroactive thiols were mixed with hydroxyl-containing alkanethiol [$HS(CH_2)_{11}OH$] to form mixed monolayers, and cyclic votammetry was used for the characterization of the release. The mixed SAMs showed a first oxidation peak at +540 mV (versus Ag/AgCl reference electrode), demonstrating irreversible conversion from carbamate to hydroqinone with simultaneous release of the amine groups. The second and third cycles showed typical reversible redox reaction of hydroquinone and quione: the oxidation and reduction occurred at +290 mV and -110 mV, respectively. The measurement of ToF-SIMS further indicates that electrochemical-assisted chemical reaction successfully released amine groups. This new SAM-based electrochemistry would be applicable for direct release of biologically active molecules that contain amine groups.

  • PDF

MOLECULAR DYNAMICS SIMULATION OF INDENTATION ON SILVER COATED COPPER NANOSTRUCTURE

  • Kim, Am-Kee;Trandinh, Long;Kim, Il-Hyun
    • Proceedings of the KSME Conference
    • /
    • 2008.11a
    • /
    • pp.1794-1799
    • /
    • 2008
  • The effect of misfit on the indentation behaviour of silver coated copper multilayer was studied by molecular dynamics simulation. It was found that the misfit bands on interface formed by the mismatch of lattice structure between copper and silver in slip direction [110] and the dislocation band width depended on the mismatched lattice constants of materials. More dislocations were created and glided by indentation, which created a "four-wing flower" structure consisting of pile. up of dislocation at the interface. The size of "flower" depended on the thickness of silver layer. The critical thickness for "flower" was approximately 4nm above which the "flower" disappeared. As the result, deformation mechanisms such as dislocation pile-up, dislocation cross-slip and movement of misfit dislocation were revealed. Only silver atoms in the dislocation pile-up were involved in the creation of the "flower" while the dislocations in copper were glided in slip direction on interface.

  • PDF

Self-Assembled Structures of Glutaric Acid on Cu(110)

  • Park, Eun-Hui;Min, Yeong-Hwan;Kim, Se-Hun
    • Proceedings of the Korean Vacuum Society Conference
    • /
    • 2013.02a
    • /
    • pp.270-270
    • /
    • 2013
  • We have investigated the self-assembled structures of glutaric acid (HOOC-(CH2)3-COOH) on the Cu(110) surface as a function of coverage using Scanning Tunneling Microscopy (STM). At low coverage, glutaric acid molecules diffuse freely on Cu(110) surface at room temperature, thus they can't form ordered structures at this coverage. However, when we scanned the same area several times, novel structures have been created during scanning due to the field-induced self-assembly. Also, the induced structures are quite stable during continuous scanning process. At 0.25 ML, glutaric acid adsorbs as a bi-glutarate (-OOC(CH2)3-COO-) after annealing to 450 K producing a racemic conglomerate of coexisting mirror domains. Although the molecule is achiral, it forms chiral domains on the surface from adsorption-induced asymmetrization. At 0.5 ML coverage, zigzag structure is observed, and still gltutaric acid adsorbs as a bidentate configuration. This bi-glutarate structure is stable until 650. Finally, at 1ML, glutaric acid adsorbs as a mono-glutarate at room temperature forming close packed structures.

  • PDF

Unprecedented Molecular Architectures by the Controlled Self-Assembly of ${\beta}$-Peptide Foldamer

  • Kwon, Sun-Bum;Lee, Hee-Seung
    • Proceedings of the Korean Vacuum Society Conference
    • /
    • 2011.08a
    • /
    • pp.204-204
    • /
    • 2011
  • During past decades, several types of peptide-based scaffolds, ranging from simple aromatic dipeptide to small protein fragments, have been studied to understand the underlying mechanism and mimic to create artificial nano/microstructures. However, a limited number of design principles have still been reported in peptidic scaffolds allowing well-defined self-assembled structure formation, presumably due to the intrinsic large conformational flexibility of natural peptides. In this presentation, we report the first example of highly homogeneous, well-defined and finite architectures by the ${\beta}$-peptide self-assembly.

  • PDF

Modeling of Liquid-Vapor Interfaces of Condensation Flows Based on Molecular Dynamics Simulations

  • Kannan, Hiroki;Teramoto, Susumu;Nagashima, Toshio
    • Proceedings of the Korean Society of Propulsion Engineers Conference
    • /
    • 2004.03a
    • /
    • pp.418-425
    • /
    • 2004
  • Characteristics of a liquid-vapor interface where a nonequilibrium condensation flow exists are considered based on molecular dynamics simulations, The condensation coefficient, the velocity distributions of the reflected and evaporated molecules and the number flux of the evaporated molecules are compared with those under the liquid-vapor equilibrium. The comparison shows that the condensation coefficient under the nonequilibrium condensation is slightly larger and the number flux of the evaporated molecules is considerably smaller than those under the liquid-vapor equilibrium. The net condensation flux under the nonequilibrium condensation is underestimated if it is evaluated from the condensation coefficient and the number flux of the evaporated molecules under the liquid-vapor equilibrium. However the underestimation is relatively small.

  • PDF

Effects of Surface Roughness and Interface Wettability in a Nanochannel (나노 채널에서의 표면 거칠기와 경계 습윤의 효과)

  • Choo, Yun-Sik;Seo, In-Soo;Lee, Sang-Hwan
    • The KSFM Journal of Fluid Machinery
    • /
    • v.13 no.2
    • /
    • pp.5-11
    • /
    • 2010
  • The nanofluidics is characterized by a large surface-to-volume ratio, so that the surface properties strongly affect the flow resistance. We present here the results showing that the effect of wetting properties and the surface roughness may considerably reduce the friction of fluid past the boundaries. For a simple fluid flowing over hydrophilic and hydrophobic surfaces, the influences of surface roughness are investigated by the nonequilibrium molecular dynamics (NEMD) simulations. The fluid slip at near a solid surface highly depends on the wall-fluid interaction. For hydrophobic surfaces, apparent fluid slips are observed on smooth and rough surfaces. The solid wall is modeled as a rough atomic sinusoidal wall. The effects on the boundary condition of the roughness characteristics are given by the period and amplitude of the sinusoidal wall. It was found that the slip velocity for wetting conditions at interface decreases with increasing effects of surface roughness. The results show the surface rougheness and wettability determines the slip or no-slip boundary conditions. The surface roughness geometry shows significant effects on the boundary conditions at the interface.

Energy Level Alignment between Hole Injecting HAT-CN and Metals and Organics: UPS and ab-initio Calculations

  • Kang, H.;Kim, J.H.;Kim, J.K.;Kwon, Y.K.;Kim, J.W.;Park, Y.
    • 한국정보디스플레이학회:학술대회논문집
    • /
    • 2009.10a
    • /
    • pp.108-111
    • /
    • 2009
  • We have determined the electronic energy level alignment at the interface between 4,4'-bis-N-phenyl-1-naphthylamino biphenyl (NPB) and 1,4,5,8,9,11-hexaazatriphenylenehexacarbonitrile (HAT-CN) using ultraviolet photoelectron spectroscopy (UPS). The highest occupied molecular orbital (HOMO) of 20 nm thick HAT-CN film was located at 3.8 eV below the Fermi level. Thus the lowest unoccupied molecular orbital (LUMO) is very close to the Fermi level. The HOMO position of NPB was only about 0.3 eV below Fermi level at NPB/HAT-CN interface. This enables an easy excitation of electrons from the NPB HOMO to the HAT-CN LUMO, creating electron-hole pairs across this organic-organic interface. We also study the interaction of HAT-CN with a few metallic surfaces including Ca, Cu, and ITO using UPS and ab-inito electronic structure calculation techniques.

  • PDF