• Bulletin of the Korean Chemical Society
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• v.27 no.7
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• pp.1009-1014
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• 2006

Density functional theory calculations are applied to investigate the intramolecular proton transfer in the tautomers of thymine radical cation and its hydrated complexes with one water molecule. The optimized structures and energies for 6 tautomers and 6 transition states of thymine radical cation are calculated at the B3LYP/6-311++G(d,p) level. It is predicted that the order of relative stability for the keto and enol tautomers of thymine radical cation is the same with that of the neutral thymine tautomers, though the enol tautomers are more stabilized with respect to the di-keto form in the radical cation than in the neutral state. A new channel of proton transfer from >C5-$CH_{3}$ of thymine is found to open and have the lowest energy barrier of other proton transfer processes in thymine radical cation. The roles of hydration are also investigated with thymine-water 1 : 1 complex ions. The presence of water significantly lowers the barrier of the proton transfer, which clearly shows the assisting role of hydration even with one water molecule

• Proceedings of the Korean Vacuum Society Conference
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• 2016.02a
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• pp.142.2-142.2
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• 2016

The metal intercalation to an organic semiconductor is of importance since the charge transfer between a metal and an organic semiconductor can induce the highly enhanced conductivity for achieving efficient organic electronic devices. In this regard, the changes of the electronic structure of copper phthalocyanine (CuPc) caused by the intercalation of potassium are studied by ultraviolet photoemission spectroscopy (UPS) and density functional theory (DFT) calculations. Potassium intercalation leads to the appearance of an intercalation-induced peak between the highest molecular occupied orbital (HOMO) and the lowest molecular unoccupied orbital (LUMO) in the valence-band spectra obtained using UPS. The DFT calculations show that the new gap state is attributed to filling the LUMO+1, unlike a common belief of filling the LUMO. However, the LUMO+1 is not conductive because the ${\pi}$-conjugated macrocyclic isoindole rings on the molecule do not make a contribution to the LUMO+1. This is the origin of a metal-insulator transition through heavily potassium doped CuPc.

• Structural Engineering and Mechanics
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• v.64 no.6
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• pp.723-730
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• 2017

This paper studies on dynamic and stability behavior of a clamped-elastically restrained nanobeam under the action of a nonconservative force with an emphasis on the influence of surface properties on divergence and flutter instability. Using the Euler-Bernoulli beam theory incorporating surface effects, a governing equation for a clamped-elastically restrained nanobeam is derived according to Hamilton's principle. The characteristic equation is obtained explicitly and the force-frequency interaction curves are displayed to show the influence of the surface effects, spring stiffness of the elastic restraint end on critical loads including divergence and flutter loads. Divergence and flutter instability transition is analyzed. Euler buckling and stability of Beck's column are some special cases of the present at macroscale.

• The Transactions of the Korean Institute of Electrical Engineers
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• v.39 no.4
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• pp.414-427
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• 1990

This paper presents the development of the graphic simulator for an assembly workcell. The assembly workcell consists of two PUMA 560 manipulators, a conveyor belt system, a work table, and a vision sensor. In this study, the Petri Net theory is applied to model the assembly workcell and to construct the simulator. The event scheduling approach is used to simulate the cell. In order to show the graphic display of the simulation process, robot modelling, component modelling, and world modelling are included. The developed simulator is used to display the transition of the system state during the simulation. It is also used as a tool in selection the best resource states by studying the performance of the system as the resource states are changed.

• Korean Journal of Materials Research
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• v.15 no.3
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• pp.209-215
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• 2005

Titanium dioxide films $(TiO_2)$ doped cobalt transition metal were prepared on titanium metal by water spray pyrolysis technique. Micro-morphology, crystalline structure, chemical composition and binding state of sample groups were evaluated using field emission scanning microscope(FE-SEM), X-ray diffractometer(XRD), Raman spectrometer, X-ray photoelectron spectrometer(XPS). $TiO_2$ films of rutile structure were predominately formed on all sample groups and $Ti_2O_3$ oxide was coexisted on the surface of cobalt doped-sample groups. The optical absorption peaks measured by using UV-VIS-NIR spectrophotometer were observed at specific wavelength region in sample groups doped cobalt ion. This result could be analyzed by introducing crystal field theory.

• Journal of the Korean Chemical Society
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• v.15 no.6
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• pp.293-303
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• 1971

The theological properties of aqueous suspensions of Black Hills bentonite were measured by using a Couette-type viscometer. Three kinds of flow units in aqueous bentonite suspension were postulated. Each has a different average relaxation time, one Newtonian. One of the non-Newtonian types is thixotropic, and the other is non-thixotropic. The thixotropic non-Newtonian unit is transformed to a Newtonian unit by shear stress. If the stress is relieved, the transformed unit returns to its original state. Two flow equations were derived by introducing chemical kinetics consideration for such a transition into the generalized theory of viscous flow. One equation describes the "upcurve," a diagram of rate of sheat versus shear stress, obtained by increasing the rate of shear, and the other relates to the "downcurve" obtained by decreasing the shear rate. The equations satisfactorilly describe the experimental thixotropic hysteresis of bentonite suspensions. The equations also were successfully applied to the flow curves of the suspensions containing various amounts of monovalent electrolyte (KCI).

• Bulletin of the Korean Chemical Society
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• v.26 no.3
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• pp.384-392
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• 2005

Solvent effects on the kinetics of bromophenol blue fading have been investigated within a temperature range in binary mixtures of methanol, ethanol, 1-propanol, ethylene glycol and 1,2-propanediol with water of varying solvent compositions up to 40% by weight of organic solvent component. Correlation of logk with reciprocal of the dielectric constant was linear. Finally a mechanism was proposed for the bromophenol blue fading upon SESMORTAC (study of effect of solvent mixture on the one-step reaction rates using the transition state theory and cage effect) model, by means of this model, the fundamental rate constants of the fading reaction in these solvent systems were calculated.

• Smart Structures and Systems
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• v.19 no.4
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• pp.431-439
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• 2017

This investigation is aimed to develop a model of experimental-computation determination of a support moment of a cantilever beam loaded with concentrated force at its end including the optimal choice of coordinates of deflection data points and parameters of transformation of deflection data in case of insufficient accuracy of the assignment of initial parameters (support settlement, angle of rotation of the bearing section) and cantilever beam length. The influence of distribution and characteristics of sensors on the cantilever beam on the accuracy of determining the support moment which improves in the course of transition from the uniform distribution of sensors to optimal non-uniform distribution is shown. On the basis of the theory of inverse problems the method of transformation reduction at numerical differentiation of deflection functions has been studied. For engineering evaluation formulae of uncertainty estimate to determine a support moment of a cantilever beam at predetermined uncertainty of measurements using sensors have been obtained.

• Journal of KIISE:Computer Systems and Theory
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• v.27 no.8
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• pp.752-757
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• 2000

The recursive formulae, which can self-reproduce the state transition graphs, of one-dimensional cellular automata rule 15 with two states (0 and 1) and four different boundary conditions were founded by categorical access. The categorical access makes the evolution process for cellular automata be expressed easily since it enables the mapping of automata between different domains.

• International Journal of Naval Architecture and Ocean Engineering
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• v.11 no.2
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• pp.688-698
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• 2019

If heave motion in the platform causes horizontal parametric vibration of a Compliant Vertical Access Riser (CVAR), the riser may become unstable. A combination of riser parameters lies in the unstable region aggravates vibrational damage to the riser. Change of axial tensile stress in the riser combined with its natural frequency and mode shape change results in mode coupling. In accordance with the state transition matrices of the riser in the coupled and uncoupled states, the stable and unstable regions were obtained by Floquet theory, and the vibration response under different conditions was obtained. The parametric excitation of the CVAR is shown to occur mainly in first-order unstable regions. Mode coupling may cause parametric excitation in the least stable regions. Damping reduces the extent of unstable regions to a certain extent.