• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.1009-1014
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• 2012

The influence of magnetic fields on chemical processes has long been the subject of interest to researchers. For this time numerous investigations show that commonly the effect of a magnetic field on chemical reactions is insignificant with impact less than 10 percent. However, there are some papers that point to the observation of external magnetic field effect on chemical and biochemical systems actually having a significant impact on the reactions. Thus, of great interest is an active search for rather simple but realistic models, that are based on physically explicit assumptions and able to account for a strong effect of low magnetic fields. The present work theoretically deals with two models explaining how an applied weak magnetic field might influence the steady state of a non-equilibrium chemical system. It is assumed that external magnetic field can have effect on the rates of radical reactions occurring in a system. This, in turn, leads to bifurcation of the nonequilibrium stationary state and, thus, to a drastic change in the properties of chemical systems (temperature and reagent concentration).

• Bulletin of the Korean Chemical Society
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• v.12 no.3
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• pp.309-315
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• 1991

The thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity-of liquid argon at 94.4 K and 1 atm are calculated by non-equilibrium molecular dynamics (NEMD) simulations of a Lennard-Jones potential and compared with those obtained from Green-Kubo relations using equilibrium molecular dynamics (EMD) simulations and with experimental data. The time-correlation functions-the velocity, pressure, and heat flux auto-correlation functions-of liquid argon obtained from the EMD simulations show well-behaved smooth curves which are not oscillating and decaying fast around 1.5 ps. The calculated self-diffusion coefficient from our NEMD simulation is found to be approximately 40% higher than the experimental result. The Lagrange extrapolated shear viscosity is in good agreement with the experimental result and the asymptotic formula of the calculated shear viscosities seems to be an exponential form rather than the square-root form predicted by other NEMD studies of shear viscosity. The agreement for thermal conductivity between the simulation results (NEMD and EMD) and the experimental result is within statistical error. In conclusion, through our NEMD and EMD simulations, the overall agreement is quite good, which means that the Green-Kubo relations and the NEMD algorithms of thermal transport coefficients for simple liquids are valid.

• Korean Chemical Engineering Research
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• v.57 no.1
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• pp.73-77
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• 2019

Isothermal (vapor + liquid) equilibrium data measurements were undertaken for the binary mixtures of (propylene oxide + 1-pentanol) system at three different temperatures (303.15, 318.15, and 333.15) K. The Peng-Robinson-Stryjek-Vera equation of state (PRSV EOS) was used to correlate the experimental data. The van der Waals one-fluid mixing rule was used for the vapor phase and the Wong-Sandler mixing rule, which incorporates the non-random two liquid (NRTL) model, the universal quasi-chemical (UNIQUAC) model and the Wilson model, was used for the liquid phase. The experimental data were in good agreement with the correlation results.

• International Journal of Aeronautical and Space Sciences
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• v.11 no.2
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• pp.59-68
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• 2010

The aim of this work is to analyze high temperature flows around an axisymmetric blunt body taking into account chemical and vibrational non-equilibrium state for air mixture species. For this purpose, a finite volume methodology is employed to determine the supersonic flow parameters around the axisymmetric blunt body. This allows the capture of a shock wave before a blunt body placed in supersonic free stream. The numerical technique uses the flux vector splitting method of Van Leer. Here, adequate time stepping parameters, along with Courant, Friedrich, Lewis coefficient and mesh size level are selected to ensure numerical convergence, sought with an order of $10^{-8}$.

• Environmental Analysis Health and Toxicology
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• v.18 no.1
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• pp.63-67
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• 2003

Benzoic acid is produced about 700 tons/year in Korea as of 1998 survey. Most is used as a stabilizer in the processes of synthesis of pharmaceuticals and dyes. It is also used for ingradient of paint, disinfections, and antifungals. Due to the antioxidant activity of benzoic acid, the chemical is also used as food preservatives. Although the chemical is widely used in Korea, exposure levels in air, water, soil or sediment have not been monitored or estimated so that risk evaluation of benzoic acid was not possible. In this study, distribution of the chemical among environmental media was estimated using EQC model based on the chemical-physical properties. In Level I and II of which the chemical are hypothesized in equilibrium and no transfer through the media, more than 93％ of benzoic acid are estimated to be distributed in water. However, in Level III of which non-equilibrium and intermedia transfer could be occurred, the chemical is estimated to distributed to soil, 64％ and water,35% as of total amount.

• Proceedings of the Korean Society of Propulsion Engineers Conference
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• 2010.11a
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• pp.447-450
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• 2010

This study was conducted to explore the flow contamination in the $CH_4-O_2$ vitiated air heater. Non-equilibrium and equilibrium calculation were made of the flow processes in the heater and nozzle assuming the inviscid and one dimensional flow. The results were compared with the measurement data. The overall results of this study showed additional non-equilibrium calculation should be considered to assess the presence of NO, which species could yield the combustion delay or no reaction, as a contaminant.

• Bulletin of the Korean Chemical Society
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• v.25 no.5
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• pp.737-741
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• 2004

We presents new results for transport properties of dumbbell fluids by equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. It is evident that the interaction between dumbbell molecules is less attractive than that between spherical molecules which leads to higher diffusion and to lower friction. The calculated viscosity, however, is almost independent on the molecular elongation within statistical error bar, which is contradicted to the Stokes' law. The calculated thermal conductivity increases and then decreases as molecular elongation increases. These results of viscosity and thermal conductivity for dumbbell molecules by EMD simulations are inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations. The possible limitation of the Green-Kubo and Einstein formulas with regard to the calculations of viscosity and thermal conductivity for molecular fluids such as the missing rotational degree of freedom is pointed out.

• Journal of Advanced Marine Engineering and Technology
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• v.23 no.4
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• pp.543-551
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• 1999

Diesel engine is a major source of the air pollution. In general the concentrations of these pollu-tants in diesel engine exhaust differ from values calculated assuming chemical equibrium. Thus the detailed chemical mechanisms by which these pollutions form and the kinetic of these process-es are important in determining emission levels. In this study the computer program has been developed to calculate the required thermodynam-ic properties of combustion products(10 spacies) for both equilibrium and non-equilibrium in cylin-der for diesel engines. Nitric oxide emissions are calculated by using the extended Zeldovich Kinet-ic mechanism with a steady state assumption for the N concentration and equilibrium values used for H, O, $O_2$ and OH concentrations. By the results it is confirmed that developed simulations program with the NO prediction model is validated against residual mass fraction combustion index of Wiebe's functions pre-mixed com-bustion ration fuel injection timing.

• Proceedings of the Membrane Society of Korea Conference
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• 2008.05a
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• pp.33-47
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• 2008

Non-equilibrium (irreversible) themodynamics is used to investigate colloidal back-diffusion during crossflow membrane filtration. The chemical potential is generalized as a superposition of equilibrium and irreversible contributions, originating from Brownian and shear-induced diffusion, respectively. As a result, an effective drag force is derived using the irreversible thermodynamics for a particle undergoing both Brownian and shear-induced diffusion in a sheared concentrated suspension. Using the drag force, a hydrodynamic force bias Monte Carlo method is developed for crossflow membrane filtration to determine the critical flux of hard sphere suspensions. Effects of shear rate and particle size on the critical flux are studied, and results show a good agreement with experimental observations reported in the literature.

• Korean Chemical Engineering Research
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• v.45 no.3
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• pp.219-225
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• 2007

The equilibrium solubilization capacity of pure hydrocarbon oils by 2.5 wt% $C_{12}E_8$ nonionic surfactant solution was measured at $30^{\circ}C$ by gas chromatography (GC) analysis. Experimental results indicated that the molar solubilization ratio (MSR) for pure alkanes was found to decrease almost linearly with the alkane carbon number (ACN) of the hydrocarbon oil. For the binary mixture systems of the hydrocarbon oils both selective and nonselective solubilization behaviors were observed depending on the difference in carbon number of the two hydrocarbon oils. Equilibrium solubilization tests for the two n-octane/n-nonane and n-nonane/n-decane mixture systems in $C_{12}E_8$ surfactant solutions suggest slightly selective solubilization in favor of n-octane, but the small difference in solubilization rates between two hydrocarbon oils does not allow ruling out non-selective solubilization for these particular systems. This is certainly not the case for the n-octane/n-decane mixture, for which selective solubilization was conclusively demonstrated by GC analysis data.