• Nuclear Engineering and Technology
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• 제41권10호
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• pp.1275-1284
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• 2009

A directly heated $SO_3$ decomposer for the sulfur-iodine and hybrid-sulfur processes has been introduced and analyzed using the computational fluid dynamics (CFD) code CFX 11. The use of a directly heated decomposition reactor in conjunction with a very high temperature reactor (VHTR) allows for higher decomposition reactor operating temperatures. However, the high temperatures and strongly corrosive operating conditions associated with $SO_3$ decomposition present challenges for the structural materials of decomposition reactors. In order to resolve these problems, we have designed a directly heated $SO_3$ decomposer using RA330 alloy as a structural material and have performed a CFD analysis of the design based on the finite rate chemistry model. The CFD results show the maximum temperature of the structural material could be maintained sufficiently below 1073 K, which is considered the target temperature for RA 330. The CFD simulations also indicated good performance in terms of $SO_3$ decomposition for the design parameters of the present study.

• 설비공학논문집
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• 제20권2호
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• pp.144-153
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• 2008

A numerical analysis has been carried out to examine the flow characteristics and the collection efficiency for fine particles in a cyclone using Computational Fluid Dynamics (CFD) technique. The cyclone with the cylinder diameter of 60 mm has been considered for the investigation of the particle collection in a relatively smaller cyclone with somewhat higher inlet air velocities. Fundamental air flow patterns for different inlet velocities have been calculated and then the motions of particles of different sizes have been obtained. The calculated collection efficiencies for fine particles are compared with the experimental results, which shows a good agreement. The current result can be used for the design of cyclones with high collection efficiency.

• Bulletin of the Korean Chemical Society
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• 제34권4호
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• pp.1051-1054
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• 2013

Closo-carborane has been considered as an efficient boron-carrier for boron neutron capture therapy (BNCT) and an attractive surrogate of lipophilic phenyl or cyclohexyl ring in drug design. Despite a great number of carborane-containing ligands have been synthesized and evaluated, molecular modeling studies of carborane ligands with macromolecules have been rarely reported. We herein describe a facile docking and scoring-function strategy of 16 carborane ligands with an estrogen receptor by using the commercial Gaussian, Chem3D Pro and Discovery Studio (DS) computational programs. Docked poses of the carborane ligands in silico exhibited similar binding modes to that of the crystal ligand in the active site of estrogen receptor. Score analysis of the best docked pose for each ligand indicated that the Ligscore1 and the Dockscore have a moderate correlation with in vitro biological activity. This is the first report on the scoring-correlation studies of carborane ligands with macromolecules. The integrated Gaussian-DS approach has a potential application for virtual screening, De novo design, and optimization of carborane ligands in medicinal chemistry.

• Journal of Electrochemical Science and Technology
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• 제7권4호
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• pp.251-262
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• 2016

The corrosion protection of mild steel in 1M HCl and 0.5M $H_2SO_4$ solutions by ethanol extract of Vernonia amygdalina (VA) was studied using a combination of experimental and computational methods. The obtained results revealed that VA reduced the corrosion of mild steel in both environments and inhibition efficiency increased with VA concentration but decreased with prolonged exposure. Electrochemical results showed that the extract functioned via mixed corrosion inhibiting mechanism by adsorption of some organic constituents of the extract on the metal/acid interface. Findings from infrared spectroscopy and electron microscopy all confirmed that VA retarded mild steel corrosion in both 1M HCl and 0.5M $H_2SO_4$ through an adsorption process. The adsorption behavior of selected constituents of the extract was modeled using density functional theory computations.

• Bulletin of the Korean Chemical Society
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• 제35권4호
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• pp.989-993
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• 2014

The molecular structures of 2,6-diaza-1,3,5,7-tetraoxaspiro[3,3]heptane (1) and its dinitro derivative, 2,6-dinitro-2,6-diaza-1,3,5,7-tetraoxaspiro[3,3]heptane (2), were fully optimized without symmetry constraints at $HF/6-31G^*$ level of theory. A bisected conformation with respect to the ring is preferred with a $C_2$ symmetric structure. The density of each molecule in the crystalline state was estimated to 1.12 and 2.36 $g/cm^3$ using PM3/VSTO-3G calculations from the molecular volume. The heat of formation was calculated for two compounds at the CBS-4M level of theory. The detonation parameters were computed using the EXPLO5 software: D = 6282 m/s, $P_{C-J}$ = 127 kbar for compound 1, D = 7871 m/s, $P_{C-J}$ = 307 kbar for compound 2, and D = 6975 m/s, $P_{C-J}$ = 170 kbar for 60% compound 2 with 40% TNT. Specific impulse of compound 1 in aluminized formulation when used as monopropellants was very similar to that of the conventional ammonium perchlorate in the same formulation of aluminum.

• Wind and Structures
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• 제13권6호
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• pp.519-528
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• 2010

A meteorological model, RAMS, and a commercial computational fluid dynamics (CFD) model, FLUENT are combined as a one-way off-line nested modeling system, namely, RAMS/FLUENT system. The system is experimentally applied in the wind simulation over a complex terrain, with which numerical simulations of wind field over Foyeding weather station located in the northwest mountainous area of Beijing metropolis are performed. The results show that the method of combining a meteorological model and a CFD model as a modeling system is reasonable. In RAMS/FLUENT system, more realistic boundary conditions are provided for FLUENT rather than idealized vertical wind profiles, and the finite volume method (FVM) of FLUENT ensures the capability of the modeling system on describing complex terrain in the simulation. Thus, RAMS/FLUENT can provide fine-scale realistic wind data over complex terrains.

• 대한화학회지
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• 제57권5호
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• pp.554-559
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• 2013

본 연구에서는 ${\beta}$-D-glucopyranose 분자의 hydroxymethyl group의 두 torsion angle의 변화에 따른 포텐셜 에너지의 변화를 진공 상태와 implicit water 상태에서 연구하였으며 이를 통해 Solvation Energy가 구조에 미치는 영향에 대해서 알아보았다. 계산에 사용한 프로그램은 AMBER package였으며, force field는 GLYCAM_06을 사용하였다. Solvation model은 Hawkins, Cramer, Truhlar 등이 제안한 generalized Born model을 사용하였다. 계산 결과, methyl hydroxyl group 내의 hydroxyl group이 고리구조의 hydroxyl group과 강한 수소결합이 가능한 영역에서 많은 변화가 일어났다. 이를 통해 solvation effect로 인해서 수소 결합의 중요성이 감소했다는 결론을 내렸다.

• 한국추진공학회:학술대회논문집
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• 한국추진공학회 2004년도 제22회 춘계학술대회논문집
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• pp.62-68
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• 2004

A comprehensive numerical analysis has been carried out for both non-reacting and reacting flows in a scramjet engine combustor with and without a cavity. The theoretical formulation treats the complete conservation equations of chemically reacting flows with finite-rate chemistry of hydrogen-air. Turbulence closure is achieved by means of a k-$\omega$ two-equation model. The governing equations are discretized using a MUSCL-type TVD scheme, and temporally integrated by a second-order accurate implicit scheme. Transverse injection of hydrogen is considered over a broad range of injection pressure. The corresponding equivalence ratio of the overall fuel/air mixture ranges from 0.167 to 0.50. The work features detailed resolution of the flow and flame dynamics in the combustor, which was not typically available in most of the previous studies. In particular, the oscillatory flow characteristics are captured at a scale sufficient to identify the .underlying physical mechanisms. Much of the flow unsteadiness is related not only to the cavity, but also to the intrinsic unsteadiness in the flow-field. The interactions between the unsteady flow and flame evolution may cause a large excursion of flow oscillation. The roles of the cavity, injection pressure, and heat release in determining the flow dynamics are examined systematically.

• 설비공학논문집
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• 제19권1호
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• pp.86-93
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• 2007

The PEM (polymer electrolyte membrane) fuel cell is one of the promising fuel cell systems as a new small power generating device for automobiles and buildings. The optimal design of cooling plates installed between MEA (membrane electrode assembly) is very important to achieve high performance and reliability of the PEMFC because it is very sensitive to temperature variations. In this study, six types of cooling plate models for the PEMFC including basic serpentine and parallel shapes were designed and their cooling performances were analyzed by using three-dimensional fluid dynamics with commercial software. The model 3 designed by revising the basic serpentine model represented the best cooling performance among them in the aspect of uniformity of temperature distribution and thermal reliability, The serpentine models showed higher pressure drop than the parallel models due to a higher flow rate.

• 전기학회논문지P
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• 제59권4호
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• pp.411-416
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• 2010

Interest in application of ultraviolet light technology for primary disinfection of potable water in drinking water treatment plants has increased significantly in recent years. The efficacy of disinfection processes in water purification systems is governed by several key factors, including reactor hydraulics, disinfectant chemistry, and microbial inactivation kinetics. The objective of this work was to develop a computational fluid dynamics(CFD) model to predict velocity fields, mass transport, chlorine decay, and microbial inactivation in a continuous flow reactor. In this paper, It describe the how to design optimal UV disinfection device for ground water, BWT and rainwater. Spring shape instrument silver coated located in inner side of disinfection chamber. It make lead the active flowing movement target water and maximize disinfection performance. To search the optimal design method, it was performed computer simulation with 3D-CFD discrete ordinates model and manufactured prototype. Using proposed design method, performed simulation and proved satisfied performance.