• Bulletin of the Korean Chemical Society
• /
• v.28 no.10
• /
• pp.1697-1704
• /
• 2007

We present results for transport properties of diatomic fluids by isothermal-isobaric (NpT) equilibrium molecular dynamics (EMD) simulations using Green-Kubo and Einstein formulas. As the molecular elongation of diatomic molecules increases from the spherical monatomic molecule, the diffusion coefficient increases, indicating that longish shape molecules diffuse more than spherical molecules, and the rotational diffusion coefficients are almost the same in the statistical error since random rotation decreases. The calculated translational viscosity decreases with the molecular elongation of diatomic molecule within statistical error bar, while the rotational viscosity increases. The total thermal conductivity decreases as the molecular elongation increases. This result of thermal conductivity for diatomic molecules by EMD simulations is again inconsistent with the earlier results of those by non-equilibrium molecular dynamics (NEMD) simulations even though the missing terms related to rotational degree of freedom into the Green-Kubo and Einstein formulas with regard to the calculation of thermal conductivity for molecular fluids are included.

• Bulletin of the Korean Chemical Society
• /
• v.24 no.6
• /
• pp.843-852
• /
• 2003

We present a brief account of the theory of diffusion-influenced kinetics of reactions involving polymers. The review will be based on the recent contributions from the authors. Both intrapolymer and interpolymer reactions are considered, and the effects of various physical factors, such as the chain length, chain stiffness, and hydrodynamic interactions, are described within a unified theoretical framework.

• Economic and Environmental Geology
• /
• v.26 no.3
• /
• pp.421-429
• /
• 1993

Dissolution reactions of chemical grade zinc sulfide and natural sphalerite were studied in ferric chloride solution as an oxidant. To enhance the leaching reaction, ultrasonic technique was employed in this investigation. For the reaction with pure zinc sulfide, chemical reaction was the rate limiting step in the range of low conversion irrespective of applying ultrasonic wave. And the diffusion through liquid film instead of diffusion through product layer of free sulfur was the rate determining step because ultrasonic vibration removes the product from reaction zone. In the case of sphalerite with the ultrasonic vibrator, it was found that inert mineral layer diffusion was the rate determining step, in which the elemental sulfurs formed were removed by the ultrasonic action. Experimental results showed that the ultrasonic technique proved to be the methods which can significants improve the leaching performance.

• Proceedings of the Korea Concrete Institute Conference
• /
• 2004.05a
• /
• pp.196-199
• /
• 2004

Metakaolin is a cementitious material for producing high-strength concrete. This material is now used as substitute for silica-fume. In this paper, we tested the compressive strength of concrete according to the substitute ratio of metakaolin, silica-fume. And we did the durability test such as chloride ion diffusion and chemical attack. In the compressive strength test, the result shows that $10\%$ substitute of metakaolin & silica-fume for binder is optimum. In the chloride ion diffusion test, according to the increase of substitute of metakaolin & silica-fume for binder, the diffusion coefficient is more reduced. And in the chemical attack test, according to the increase of substitute, the resistance is more excellent. In the durability test, we recognized that metakaolin is able to used as a substitute for silica-fume.

• Journal of the Korean Society of Combustion
• /
• v.4 no.2
• /
• pp.97-108
• /
• 1999

This numerical study was to investigate the effect of $CO_2$ addition on the structures and NOx formation characteristics in $CH_4$ counterflow diffusion flame. The importance of radiation effect was identified and $CO_2$ addition effect was investigated in terms of thermal and chemical reaction effect. Also the causes of NOx reduction were clarified by separation method of each formation mechanisms. The results were as follows : The radiation effect was intensified by $CO_2$ addition. Thermal effect mainly contributed to the changes in flame structure and the amount of NO formation but the chemical reaction effect also cannot be neglected. The reduction of thermal NO was dominant with respect to reduction rate, but that of prompt NO was dominant with respect to total amount.

• Journal of the Korean Chemical Society
• /
• v.6 no.2
• /
• pp.108-112
• /
• 1962

Lead ion gives a well-defined wave with $E_{1/2}$=-0.57V(vs. S.C.E.) from a base electrolyte consisting of 0.1M TEA=0.5M$KNO_3$=0.0002% methl red. (pH 9.8).The reduction wave of lead is lead(II) to lead(0) and electrode reaction of this wave diffusion controlled.Its diffusion current constant is 2.45 and temperature coefficient of this wave is about 1.2%.Under above conditions, diffusion current is proportional to the concentration of lead in the range of $10^{-3}$ ~$10^{-4}$ M.

• Journal of the Korean Chemical Society
• /
• v.7 no.1
• /
• pp.34-37
• /
• 1963

Cobalt(Ⅲ) ion gives two step waves with $E_{1/2}$－0.1V(?)(vs.S.C.E.) and $E_{1/2}$－1.37V(vs. S.C.E.) from a base electrolyte consisting of 0.1 M TEA＋sodium borate＋0.0002% gelatin. The first wave results from the reduction Co(Ⅲ) to Co(Ⅱ). The second wave corresponding to the reduction Co(Ⅱ) to Co(0) and this wave is diffusion controlled. The diffusion current constant of the second wave is 2.7. Under these-conditions, diffusion current of the second wave is proportional to the concentration of Co (Ⅱ) in the range of $10^{-3}{\sim}10^{-4}$ M.

• Bulletin of the Korean Chemical Society
• /
• v.27 no.8
• /
• pp.1181-1185
• /
• 2006

By using two different computer simulation methods, of which one produces exact results while the other is based on the Wilemski-Fixman closure approximation, we evaluate the utility of closure approximation in calculating the rates of diffusion-controlled reactions involving a reactant with multiple reaction sites. We find that errors in the estimates of steady-state rate constants due to closure approximation are not so large. We thus propose an approximate analytic expression for the rate constant based on the closure approximation.

• Bulletin of the Korean Chemical Society
• /
• v.32 no.7
• /
• pp.2237-2242
• /
• 2011

Anomalous scaling behaviors such as significantly large growth exponent (${\beta}$) and small reciprocal of dynamic exponent (1/z) values for many molecular crystalline thin films have been reported. In this study, the variation of scaling exponent values and consequent growth behaviors of molecular thin films were more quantitatively analysed using a (1+1)-dimensional surface lateral diffusion model. From these simulations, influence of step edge barriers and grain boundaries of molecular thin films on the various scaling exponent values were elucidated. The simulation results for the scaling exponents were also well consistent with the experimental data for previously reported molecular thin film systems.

• Bulletin of the Korean Chemical Society
• /
• v.35 no.12
• /
• pp.3527-3531
• /
• 2014

In this paper, we report thermodynamic and transport properties (diffusion coefficient, viscosity, and thermal conductivity) of diatomic gases ($H_2$, $N_2$, $O_2$, and $Cl_2$) at 273.15 K and 1.00 atm by performing molecular dynamics simulations using Lennard-Jones intermolecular potential and modified Green-Kubo formulas. The results of self-diffusion coefficients of diatomic gases obtained from velocity auto-correlation functions by Green-Kubo relation are in good agreement with those obtained from mean square displacements by Einstein relation. While the results for viscosities of diatomic gases obtained from stress auto-correlation functions underestimate the experimental results, those for thermal conductivities obtained from heat flux auto-correlation functions overestimate the experimental data except $H_2$.