• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.1020-1028
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• 2012

This work compares various models for geminate reversible diffusion influenced reactions. The commonly utilized contact reactivity model (an extension of the Collins-Kimball radiation boundary condition) is augmented here by a volume reactivity model, which extends the celebrated Feynman-Kac equation for irreversible depletion within a reaction sphere. We obtain the exact analytic solution in Laplace space for an initially bound pair, which can dissociate, diffuse or undergo "sticky" recombination. We show that the same expression for the binding probability holds also for "mixed" reaction products. Two different derivations are pursued, yielding seemingly different expressions, which nevertheless coincide numerically. These binding probabilities and their Laplace transforms are compared graphically with those from the contact reactivity model and a previously suggested coarse grained approximation. Mathematically, all these Laplace transforms conform to a single generic equation, in which different reactionless Green's functions, g(s), are incorporated. In most of parameter space the sensitivity to g(s) is not large, so that the binding probabilities for the volume and contact reactivity models are rather similar.

• Transactions of the Korean Society of Mechanical Engineers
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• v.16 no.1
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• pp.70-76
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• 1992

Ignition of hydrogen-air premixed gas in the vicinity of a hot surface has been investigated. Especially multistep reaction model was compared with a single reaction model. It was found that the multistep model with 48 step elementary chemical reactions produced a phenomenologically reasonable trend in ignition delays. The ignition d(2lays increase as the mixture becomes either fuel-rich or fuel-lean with a minimum near the stoichiometric value. The minimum surface temperature has been deduced by extrapolating predicted ignition delays. It was in quite good agreement with the experimental data.

• Computers and Concrete
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• v.13 no.1
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• pp.97-115
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• 2014

Silica fume is a by-product of induction arc furnaces and has long been used as a mineral admixture to produce high-strength, high-performance concrete. Due to the pozzolanic reaction between calcium hydroxide and silica fume, compared with that of Portland cement, the hydration of concrete containing silica fume is much more complex. In this paper, by considering the production of calcium hydroxide in cement hydration and its consumption in the pozzolanic reaction, a numerical model is proposed to simulate the hydration of concrete containing silica fume. The heat evolution rate of silica fume concrete is determined from the contribution of cement hydration and the pozzolanic reaction. Furthermore, the temperature distribution and temperature history in hardening blended concrete are evaluated based on the degree of hydration of the cement and the mineral admixtures. The proposed model is verified through experimental data on concrete with different water-to-cement ratios and mineral admixture substitution ratios.

• 한국전산유체공학회:학술대회논문집
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• 1998.11a
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• pp.211-219
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• 1998

Propellants pressurized and fed into the combustion chamber undergoes the mechanical, chemical combustion processes. Along with their distinctive physical characteristics, propellant combustion is typically divided into the processes; injection, atomization, mixing, vaporization and chemical reaction. These processes assumed to happen in a serial manner are strongly coupled, thereby involves formidable physical complexities. In this study a numerical experiment is attempted to simulate the burning sprays due to OFO, FOF triplet / FOOF split doublet injectors. Based on Eulerian-Lagrangian frame, Navier-Stokes equation system for compressible flows is preconditioned with low Reynolds number $k-{\varepsilon}$ turbulent model and time-integrated by LU-SGS, and the sprays are described by DSF model with the characteristics initialized by experimentally determined spray characteristics. Simplified single global reaction model approximates heptane-air reaction. It was observed that FOOF split doublet injector shows better atmization with shortest residence and the FOF triplet injector produces better combustion performance.

• Journal of the Korean Society for Railway
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• v.5 no.4
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• pp.244-252
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• 2002

We must notice ground movement by excavation for reasonable tunnel designs. The convergence confinement method is an attempt to evaluate tunnel stability conditions by means of a mathematical model and a ground response curve. In this study, the convergence confinement method by numerical model was examined. This method don't need the basic assumptions for a mathematical model of circular tunnel shape, and hydrostatic in situ stress. Also modified ground response curve that is calculated after installing the support, is suggested, which informs us the ground movement mechanism. The ground response curve and the support reaction curve are mutually dependent. Especially the support reaction curve depends upon the ground response curve. The mechanism of tunnel must be analyzed by the interaction between support and ground. Consequently the stability of tunnel must be qualitatively investigated by a ground response curve and quantitatively adjudged by a numerical analysis for the reasonable design of tunnel.

• 한국전산유체공학회:학술대회논문집
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• 1998.05a
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• pp.128-137
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• 1998

In this numerical experiment, the preconditioned compressible Navier-Stokes equation is tested to analyze the laminar spray combustion. Sprayed flow field is formulated by Eulerian-Lagrangian system for the gas and liquid phases each. DSF(Deterministic Separated Flow) model was adopted for the sprays with the vortex model to describe transients of individual droplet heating. Simplified single global reaction model approximates methanol-air reaction with and without disk flame holder. The equation system is discretized by finite difference technique and time integrated by LU-SGS. Due to greatly simplified chemical reaction mechanism and the lack of experimental evidences, most of the efforts were devoted to show the applicability and robustness of preconditioned compressible flow calculation algorithm. Computation results in qualitatively reasonable combusting flow field, hence it is believed that further refinement are required to produce quantitatively accurate solutions.

• 한국연소학회:학술대회논문집
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• 2012.04a
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• pp.37-40
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• 2012

In an entrained flow coal gasifier, predicting the reaction behavior of pulverized coal particles requires detailed information on devolatilization, char gasification, gaseous reactions, turbulence and heat transfer. Among the input parameters, the rate of devolatilization and the composition of volatile species are difficult to determine by experiments due to a high pressure (~40 bar) and temperature (${\sim}1500^{\circ}C$). This study investigates the effect of devolatilization models on the reaction and heat transfer characteristics of a 300 MWe Shell coal gasifier. A simplified devolatilization model and advanced model based on Flashchain were evaluated, which had different volatiles composition and devolatilization rates. It was found that the tested models produce similar flow and reaction trends, but the simplified model slightly over-predict the temperature and wall heat flux near the coal inlets.

• 한국연소학회:학술대회논문집
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• 2006.04a
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• pp.49-54
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• 2006

The present study conducted a numerical modeling on the diesel SCR (selective catalytic reduction) system using ammonia as a reductant over vanadium-based catalysts $(V_2O_5-WO_3/TiO_2)$. Transient modeling for ammonia adsorption/desorption on the catalyst surface was firstly carried out, and then the SCR reaction was modeled considering for it. In the current catalytic reaction model, we extended the pure chemical kinetic model based on laboratory-scale powdered-phase catalyst experiments to the chemico-physical one applicable to realistic commercial SCR reactors. To simulate multi-dimensional heat and mass transfer phenomena, the SCR reactor was modeled in two dimensional, axisymmetric domain using porous medium approach. Also, since diesel engines operate in transient mode, the present study employed an unsteady model. In addition, throughout simulations using the developed code, effects of space velocity on the DeNOx performance were investigated.

• Korean Chemical Engineering Research
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• v.49 no.3
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• pp.372-380
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• 2011

Char gasification is affected by operating conditions such as reaction temperature, reactants gas partial pressure, total system pressure and particle size in addition to chemical composition and physical structure of char. The aim of the present work was to characterize the effect of coal particle size on $CO_{2}$ gasification of chars prepared from two different types of bituminous coals at different reaction temperatures(1,000-$1,400{^{\circ}C}$). Lab scale experiments were carried out at atmospheric pressure in a fixed reactor where heat was supplied into a sample of char particles. When a flow of $CO_{2}$(40 vol%) was delivered into the reactor, the char reacted with $CO_{2}$ and was transformed into CO. Carbon conversion of the char was measured using a real time gas analyzer having NDIR CO/$CO_{2}$ sensor. The results showed that the gasification reactivity increased as the particle size decreased for a given temperature. The sensitivity of the reactivity to particle size became higher as the temperature increases. The size effects became remarkably prominent at higher temperatures and became a little prominent for lower reactivity coal. The particle size and coal type also affected reaction models. The shrinking core model described better for lower reactivity coal, whereas the volume reaction model described better for higher reactivity coal.

• Clean Technology
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• v.19 no.3
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• pp.306-312
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• 2013

We investigated the effects of the concentration of carbon dioxide on the char-$CO_2$ gasification reaction under isothermal conditions of $850^{\circ}C$ using the Drayton coal. Potassium carbonate was used to improve the low-temperature gasification reactivity. The enhancement of carbon dioxide concentration increased the gasification rate of char, while gasification rate reached a saturated value at the concentration of 70%. The best $CO_2$ concentration for gasification is determined to be 70%. We compared the shrinking core model (SCM), volumetric reaction model (VRM) and modified volumetric reaction model (MVRM) of the gas-solid reaction models. The correlation coefficient values, by linear regression, of SCM are higher than that of VRM at low concentration. While the correlation coefficients values of VRM are higher than that of SCM at high concentration. The correlation coefficient values of MVRM are the highest than other models at all concentration.