• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.158-158
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• 2012

A new kind of organic-inorganic hybrid polymer, poly(tetraphenyl)silole siloxane (PSS), was invented and synthesized for realization of its unique charge trap properties. The organic portions consisting of (tetraphenyl)silole rings are responsible for electron trapping owing to their low-lying LUMO, while the Si-O-Si inorganic linkages of high HOMO-LUMO gap provide the intrachain energy barrier for controlling electron transport. Such an alternation of the organic and inorganic moieties in a polymer may give an interesting quantum well electronic structure in a molecule. The PSS thin film was fabricated by spin-coating of the PSS solution in THF organic solvent onto Si-wafer substrates and curing. The electron trapping of the PSS thin films was confirmed by the capacitance-voltage (C-V) measurements performed within the metal-insulator-semiconductor (MIS) device structure. And the quantum well electronic structure of the PSS thin film, which was thought to be the origin of the electron trapping, was investigated by a combination of theoretical and experimental methods: density functional theory (DFT) calculations in Gaussian03 package and spectroscopic techniques such as near edge X-ray absorption fine structure spectroscopy (NEXAFS) and photoemission spectroscopy (PES). The electron trapping properties of the PSS thin film of quantum well structure are closely related to intra- and inter-polymer chain electron transports. Among them, the intra-chain electron transport was theoretically studied using the Atomistix Toolkit (ATK) software based on the non-equilibrium Green's function (NEGF) method in conjunction with the DFT.

• Transactions of the Korean Society of Automotive Engineers
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• v.23 no.2
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• pp.199-207
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• 2015

Solid materials of ammonia sources with SCR have been considered for the application of lean NOx reduction in automobile industry, to overcome complex problems of liquid urea based SCR. These solid materials produce ammonia gas directly with proper heating and can be packaged by compact size, because of high volumetric ammonia density. Among ammonium salts and metal ammine chlorides, calcium ammine chloride was focused on this paper due to low decomposition temperature. In order to make calcium ammine chloride in lab-scale, simple reactor and glove box was designed and built with ammonium gas tank, regulator, and sensors. Basic test conditions of charging ammonia gas to anhydrous calcium chloride are chosen from equilibrium vapor pressure by Van't Hoff plot based on thermodynamic properties of materials. Synthetic method of calcium ammine chloride were studied for different durations, temperatures, and pressures with proper ammonia gas charged, as a respect of ammonia gas adsorption rate(%) from simple weight calculations which were confirmed by IC. Also, lab-made calcium ammine chloride were analyzed by TGA and DSC to clarify decomposition step in the equations of chemical reaction. To understand material characteristics for lab-made calcium ammine chloride, DA, XRD and FT-IR analysis were performed with published data of literature. From analytical results, water content in lab-made calcium ammine chloride can be discovered and new test procedures of water removal were proposed.

• Journal of Korean Association for Spatial Structures
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• v.3 no.2 s.8
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• pp.85-90
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• 2003

If we use a third order approximation for the displacement function of beam element in finite element methods, finite element solutions of beams yield nodal displacement values matching to beam theory results to have no connection with the number increasing of elements of beams. It is assumed that, as the member displacement value at beam nodes are correct, the calculation procedure of beam element stiffness matrix have no numerical errors. A the member forces are calculated by the equations of $\frac{-M}{EI}=\frac{{d^2}{\omega}}{dx^2}\;and\;\frac{dM}{dx}=V$, the member forces at nodes of beams have errors in a moment and a shear magnitudes in the case of smaller number of element. The nodal displacement value of plate subject to the lateral load converge to the exact values according to the increase of the number of the element. So it is assumed that the procedures of plate element stiffness matrix calculations has a error in the fundamental assumptions. The beam methods for the high accuracy ratio solution Is also applied to the plate analysis. The method of reducing a error ratio of member forces and element stiffness matrix in the finite element methods is studied. Results of study were as follows. 1. The matrixes of EI[B] and [K] in the equations of M(x)=EI[B]{q} and M(x) = [K]{q}+{Q} of beams are same. 2. The equations of $\frac{-M}{EI}=\frac{{d^2}{\omega}}{dx^2}\;and\;\frac{dM}{dx}=V$ for the member forces have a error ratio in a finite element method of uniformly loaded structures, so equilibrium node loads {Q} must be substituted in the equation of member forces as the numerical examples of this paper revealed.

• Bulletin of the Society of Naval Architects of Korea
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• v.26 no.1
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• pp.39-45
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• 1989

Many mechanical systems including ships and/or offshore structures have poor dynamic response characteristics such as undesirable natural frequencies and undesirable mode shapes. It is mandatory to redesign the structure. In this paper a procedure for the dynamic redesign of an undamped structural system is presented. The method which uses a penalty function with a penalty term containing error in equilibrium for a given vibration mode may have a shortcoming. This method includes unconstrained eigenvector degrees of freedom as unknowns. In the work developed here, only constrained mode shape changes are used in the solution procedure, resulting in a reduction of the unnecessary calculations. Among the set of equations which characterizes the redesign of the structural systems, the under constrained problem is discussed here and formulated as an optimization problem, with an optimal criterion such as minimum change or minimum structural weight of the system. Four simple numerical applications illustrate the efficiency of the method. The method can be applied to the vibration problems of ships and/or offshore structures with an implementation of the commercial FE codes.

• Transactions of the Korean Society of Mechanical Engineers
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• v.14 no.3
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• pp.702-715
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• 1990

This paper describes behaviors of two-phase open channel flow inside the flash chamber of a horizontal Multi-Stage-Flash evaporator numerically along with the experimental observations. Bubble trajectories and the velocity and temperature distributions of the liquid phase were predicted by using the particle-source-in-cell(PSI-Cell) method with the appropriate bubble motion/growth equations. Size and number of bubble nuclei embedded in the incoming liquid(brine) were taken into account as important parameters in addition to the conventional ones such as the velocity, degree of inlet superheat, inlet opening height, and the liquid level. Bubble motions, which are unsteady, appeared to be mostly determined by the buoyancy and the drag forces. The calculations, though a number of simplifying assumptions were made, reasonably simulated the hydrodynamic behaviors of the two-phase horizontal stream observed in the experiments. The simulated temperature distributions also agreed fairly well with the other's measurements. Non-equilibrium allownaces, evaluated from the simulated temperature distributions, were within the range of those obtained from the existing correlations, and reduced with the increases of the number and size of incoming bubble nuclei due to vigorous flashing.

• Journal of the Korean Chemical Society
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• v.40 no.3
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• pp.187-195
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• 1996

Ab initio SCF calculations have been carried out for the five conceivable trimers formed between one hydrogen cyanide and two hydrogen fluorides using a basis set of TZ＋P quality. Several ground state properties of these trimeric complexes have been evaluated, and compared with those of isolated monomers and appropriate dimers. Computed equilibrium geometries, stabilization energies, and dipole moments are given in order to suppliment the available experimental data. At this level of approximation, intramolecular bond distances are consistently shorter than experimental ones. However, intermolecular distances upon complex formation, and dipole moments are overestimated compared with experimental ones. HCN$(HF)_2$ trimer appears to be the most favourable among the five kinds of trimer complex, and also more stable than $(HCN)_2HF$. The typical features of the non-additivity of intermolecular interaction are relatively strong in the HCN$(HF)_2$ trimer.

• Journal of the Korean Chemical Society
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• v.37 no.4
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• pp.408-415
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• 1993

Systematic ab initio SCF calculations have been performed on the hydrogen-bonded dimers of fluoromethanes involving $CH_4,\;CH_3F,\;CH_2F_2\;and\;CHF_3$ with ammonia and water applying basis sets of 9s5p/5s and 9s5p1d/5p1d. Various ground state properties of these stable dimeric complexes have been evaluated. We compared these with corresponding properties of isolated monomers. We report equilibrium geometries, stabilization energies, dipole moments and force constants of intermolecular bonds. The effects arising as a consequence of the non-additive behavior of hydrogen bonding in chain-like oligomers are discussed. Systematic, methodical errors due to the use of the SCF approximation and the basis set dependence of the computed results are pointed out.

• Bulletin of the Korean Chemical Society
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• v.30 no.3
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• pp.556-560
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• 2009

Aggregation behavior of three kinds of benzindocarbocyanine dyes in aqueous methanol solution was studied by UV-Vis absorption spectrum. The results indicated that the three dyes all existed monomer-dimer equilibrium in aqueous methanol solution (concentration range $10^{−5}\;to\;10^{−6}$ M) at 25.0$\sim$41.0 ${^{\circ}C}$ for Dye 1, 28.0$\sim$49.0 ${^{\circ}C}$ for Dye 2 and 26.0$\sim$47.0 ${^{\circ}C}$ for Dye 3. The fundamental property of the three dyes as the dimeric association constant KD, the dimeric free energy ${\Delta$}G_D, the dimeric entropy ${\Delta$}S_D, and the dimeric enthalpy ${\Delta$}H_D were determined. The ${\Delta$}H_D of three dyes: Dye 1, Dye 2 and Dye 3 was -42.5, -15.1 and -18.9 kJ/mol, respectively. The experimental observations were the subject of a theoretical study including the ground-state geometries which were fully optimized using DFT at B3LYP/6-31G level. The effect of dye molecule structure on ${\Delta$}H_D was discussed by theoretical calculations.

• Journal of the Korean Chemical Society
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• v.42 no.4
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• pp.398-410
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• 1998

For non-linear solution of the Boltzmann equation, the cumulant moment method has been studied. To apply the method to the normal shock wave problem, we restricted ourselves to the monatomic Maxwell molecular gases. The method is based on the iterative approach developed by Maxwell-Ikenberry-Truesdell (MIT). The original MIT approach employs the equilibrium distribution function for the initial values in beginning the iteration. In the present work, we use the Mott-Smith bimodal distribution function to calculate the initial values and follow the MIT iteration procedure. Calculations have been carried out up to the second iteration for the profiles of density, temperature, stress, heat flux, and shock thickness of strong shocks, including the weak shock thickness of Mach range less than 1.4. The first iteration gives a simple analytic expression for the shock profile, and the weak shock thickness limiting law which is in exact accord with the Navier-Stokes theory. The second iteration shows that the calculated strong shock profiles are consistent with the Monte Carlo values quantitatively.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2004.03a
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• pp.671-686
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• 2004

The shock-induced combustion ramjet (shcramjet) is a hypersonic airbreathing propulsion concept which over-comes the drawbacks of the long, massive combustors present in the scramjet by using a standing oblique detonation wave (a coupled shock-combustion front) as a means of nearly instantaneous heat addition. A novel shcramjet combustor design that makes use of wedge-shaped flameholders to avoid detonation wave-wall interactions is proposed and analyzed with computational fluid dynamics (CFD) simulations in this study. The laminar, two-dimensional Navier-Stokes equations coupled with a non-equilibrium hydrogen-air combustion model based on chemical kinetics are used to represent the physical system. The equations are solved with the WARP (window-allocatable resolver for propulsion) CFD code (see: Parent, B. and Sislian, J. P., “The Use of Domain Decomposition in Accelerating the Convergence of Quasihyperbolic Systems”, J. of Comp. Physics, Vol. 179, No. 1,2002, pages 140-169). The solver was validated with experimental results found in the literature. A series of steady-state numerical simulations was conducted using WARP and it was deter-mined by means of thrust potential calculations that this combustor design is a viable one for shcramjet propulsion: assuming a shcramjet flight Mach number of twelve at an altitude of 36,000 m, the geometrical dimensions used for the combustor give rise to an operational range for combustor inlet Mach numbers between six and eight. Different shcramjet flight Mach numbers would require different combustor dimensions and hence a variable geometry system in or-der to be viable.