• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 1997년도 추계 학술대회논문집
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• pp.106-112
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• 1997

The effects of radiative heat transfer are investigated in a turbulent combustion flow field with highly non-adiabatic flames. Turbulent combustion is modeled by the $k-{\varepsilon}-g$ model and a one step irreversible reaction scheme for the combustion chemistry. The radiative trasport equation is solved by the finite volume method considering the radiative transfer from $CO_2,\;H_{2}O$ and soot only. Gray gas is assumed to calculate the radiative properties of $CO_2\;and\;H_2O$. A two-equation soot formation model is applied to predict soot volume faction distribution. All equations are solved in a coupled manner and the numerical results are compared with available experimental data.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 1997년도 추계 학술대회논문집
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• pp.99-105
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• 1997

A finite-difference method based on conservative supra characteristic method type upwind flux difference splitting has been developed to study the nonequilibrium chemically reacting inviscid flow. For nonequilibrium air, NS-1 species equations were strongly coupled with flowfield equations through convection and species production terms. Inviscid nonequilibrium chemically reacting air mixture flows over Blunt-body were solved to demonstrate the capability of the current method. At low altitude flight conditions the nonequilibrium air models predicted almost the same temperature, density and pressure behind the shock as equilibrium flow: however, at high altitudes they showed substantial differences due to nonequilibrium chemistry effect. The new nonequilibrium chemically reacting upwind flux difference splitting mettled can be extended to viscous flow and multi-dimensional flow conditions.

• Bulletin of the Korean Chemical Society
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• 제35권10호
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• pp.3021-3024
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• 2014

The potential energy surface (PES) for the dissociation of the 2-hydroxypyridine (2-HP) radical cation was determined from G3//B3LYP calculations, including the loss of CO, HCN, and HNC. The formation of the 1H-pyrrole radical cation by decarbonylation through a more stable tautomer, the 2-pyridone (2-PY) radical cation, was the most favorable dissociation pathway. Kinetic analysis by the Rice-Ramsperger-Kassel-Marcus model calculations was carried out based on the obtained PES. It is proposed that the dissociation occurs after a rapid tautomerization to 2-$PY^{{\cdot}+}$, and that most of the ions generated by ionization of 2-HP have the structure of 2-$PY^{{\cdot}+}$ at equilibrium above the tautomerization barrier.

• Bulletin of the Korean Chemical Society
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• 제29권5호
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• pp.963-968
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• 2008

For the [$Cr_2(H_2tmp)_2Cl_4$] compound, simplified models with two bridging methoxo ligands have been studied. The influence of the bridging Cr-O-Cr bond angles on the exchange coupling between metal atoms in the model compound has been analyzed by means of density functional calculations with the broken-symmetry approach. Coupling constant calculated for the full structure is in good agreement with the experimentally reported value, confirming the validity of the computational strategy used in this work to predict the exchange coupling in a family of related dinuclear Cr(III) compounds. The calculations indicate a good correlation between the calculated coupling constant and the sum of the squared energy gap of three pairs of metal $t_{2g}$ OMSOs with a limited variation of the Cr-O-Cr angle. The spin density distribution and the mechanism of magnetic coupling interactions are discussed.

• Bulletin of the Korean Chemical Society
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• 제25권8호
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• pp.1165-1170
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• 2004

The applicability of the combined nearly ideal binary solvent/Redlich-Kister (CNIBS/R-K) equation for correlation of various solvatochromic parameters (SP) with composition is shown employing 84 experimental data sets for aqueous and organic binary solvent systems at temperatures ranging 15 to $75^{\circ}C$. The model provides a simple computational model to correlate/predict different SP values in various binary solvent systems. In proposed equations, $MPD_s$ (mean percentage deviations) are between 0.0500% and 6.9591% in mixtures of dimethyl sulfoxide with 2-methylpropan-2-ol and benzene with 2-methylpropan-2-ol, respectively. Correlation of the calculated and experimental values of various SP give an equation with an overall mean percentage deviation (OMPD) of 1.1900, $R^2$ = 0.99692, s.e = 0.01223 and F = 341925.51. Approximately 70% of the calculated SP values have IPD (individual percentage deviation) lower than one and it is possible to predict unmeasured SP values by using only eight experimental data.

• 천문학회보
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• 제41권1호
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• pp.50.1-50.1
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• 2016

The incorporation of radiation from massive stars is essential for modeling the dynamics and chemistry of star-forming clouds, yet it is a computationally demanding task for three-dimensional problems. We describe the implementation and tests of radiative transfer module due to point sources on a three-dimensional Cartesian grid in the Eulerian MHD code Athena. To solve the integral form of the radiation transfer equation, we adopt a widely-used long characteristics method with spatially adaptive ray tracing in which rays are split when sampling of cells becomes coarse. We use a completely asynchronous communication pattern between processors to accelerate transport of rays through a computational domain, a major source of performance bottleneck. The results of strong and weak scaling tests show that our code performs well with a large number of processors. We apply our radiation hydrodynamics code to some test problems involving dynamical expansion of HII regions.

• Journal of Communications and Networks
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• 제16권4호
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• pp.436-446
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• 2014

The high intensity of research and modeling in fields of mathematics, physics, biology and chemistry requires new computing resources. For the big computational complexity of such tasks computing time is large and costly. The most efficient way to increase efficiency is to adopt parallel principles. Purpose of this paper is to present the issue of parallel computing with emphasis on the analysis of parallel systems, the impact of communication delays on their efficiency and on overall execution time. Paper focuses is on finite algorithms for solving systems of linear equations, namely the matrix manipulation (Gauss elimination method, GEM). Algorithms are designed for architectures with shared memory (open multiprocessing, openMP), distributed-memory (message passing interface, MPI) and for their combination (MPI + openMP). The properties of the algorithms were analytically determined and they were experimentally verified. The conclusions are drawn for theory and practice.

• Bulletin of the Korean Chemical Society
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• 제25권12호
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• pp.1855-1858
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• 2004

Molecular geometries for the cationic and neutral species of OXO (X=Cl, Br, and I) are optimized using the Hartree-Fock (HF) theory, the second order Moller-Plesset perturbation theory (MP2), the density functional theory with the B3LYP hybrid functional (B3LYP), and the coupled cluster theory using single and double excitation with a perturbational treatment of triplet excitation (CCSD[T]) methods, with two basis sets of triple zeta plus polarization quality. The single point calculations for these species are performed at the CCSD(T,Full) level. The harmonic vibrational frequencies for these species are calculated at the HF, MP2, B3LYP and CCSD(T) levels. The adiabatic ionization potential for OIO is calculated to be 936.7 kJ/mol at the CCSD(T,Full) level and the correct value is estimated to be around 945.4 kJ/mol.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2002년도 춘계 학술대회논문집
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• pp.109-114
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• 2002

The effect of nose radius on aerodynamic heating are investigated by using the Wavier-Stokes code extended to thermochemical nonequilibrium airflow. A spherical blunt body, whose radius varies from 0.003048 m to 0.6096 m, flying at Mach 25 at an altitude of 53.34 km is considered. Comparison of heat flux at stagnation point with the solution of Viscous Shock Layer and Fay-Riddell are made. Obtained result reveals that the flow chemistry for very small radius is nearly frozen, and therefore the contribution of heat flux due to chemical diffusion is smaller than that of translational energy. As the radius becomes larger, the portion of diffusion heat flux becomes greater than translational heat flux and approaches to a constant value.

• 한국추진공학회:학술대회논문집
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• 한국추진공학회 2004년도 제22회 춘계학술대회논문집
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• pp.257-261
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• 2004

Computational fluid dynamics analysis was carried out for thermo-chemical flow field in Arcjet thruster with mono-propellant Hydrazine ($N_2$H$_4$) as a working fluid. The theoretical formulation is based on the Reynolds Averaged Navier-Stokes equations for compressible flows with thermal radiation. The electric potential field governed by Maxwell equation is loosely coupled with the fluid dynamics equations through the Ohm heating and Lorentz force. Chemical reactions were assumed being infinitely fast due to the high temperature field inside the arcjet thruster. An equilibrium chemistry module for nitrogen-hydrogen mixture and a thermal radiation module for optically thin media were incorporated with the fluid dynamics code. Thermo-physical process inside the arcjet thruster was understood from the flow field results and the performance prediction shows that the thrust force is increased by amount of 3 times with 0.6KW arc heating.