• Bulletin of the Korean Chemical Society
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• v.12 no.3
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• pp.315-322
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• 1991

In a recent $paper^1$ we reported equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations of liquid argon using the Green-Kubo relations and NEMD algorithms to calculate the thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity. The overall agreement with experimental data is quite good. In this paper the same technique is applied to calculate the thermal transport coefficients of liquid water at 298.15 K and 1 atm using TIP4P model for the interaction between water molecules. The EMD results show difficulty to apply the Green-Kubo relations since the time-correlation functions of liquid water are oscillating and not decaying rapidly enough except the velocity auto-correlation function. The NEMD results are found to be within approximately ${\pm}$30-40% error bars, which makes it possible to apply the NEMD technique to other molecular liquids.

• Journal of Korea Water Resources Association
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• v.34 no.5
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• pp.499-509
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• 2001

2-D transport model based on a discrete probability distribution for a particle displacement was developed too solve advection-diffusion problems in natural stream. In this proposed model, the probabilities expressed as an average and variance function were used to predict the mass transfer between cells in one time step. The proposed model produces solutions without numerical dispersion for constant velocity, diffusion coefficient, and cross-sectional area. When the stability and positivity restrictions were satisfied, the model produced excellent results compared to analytical solutions and other finite difference methods. The proposed model is tested against the dispersion data collected in the Grand River, Canada. The simulation results show that the proposed model can properly describe the two-dimensional mixing phenomena in the natural stream.

• Progress in Medical Physics
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• v.18 no.2
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• pp.65-72
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• 2007

An echo planar imaging (EPI)-based spin-echo sequence Is often used to obtain diffusion tensor imaging (DTI) data on most of the clinical MRI systems, However, this sequence is confounded with the susceptibility artifacts, especially on the temporal lobe in the human brain. Therefore, the objective of this study was to design a pulse sequence that relatively immunizes the susceptibility artifacts, but can map diffusion tensor components in a single-shot mode. A multi-slice multi-echo pulsed-gradient spin-echo (MePGSE) sequence with eight echoes wasdeveloped with selective refocusing pulses for all slices to map the full tensor. The first seven echoes in the train were diffusion-weighted allowing for the observation of diffusion in several different directions in a single experiment and the last echo was for crusher of the residual magnetization. All components of diffusion tensor were measured by a single shot experiment. The sequence was applied in diffusive phantoms. The preliminary experimental verification of the sequence was illustrated by measuring the apparent diffusion coefficient (ADC) for tap water and by measuring diffusion tensor components for watermelon. The ADC values in the series of the water phantom were reliable. The MePGSE sequence, therefore, may be useful in human brain studies.

• Bulletin of the Korean Chemical Society
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• v.34 no.10
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• pp.2925-2930
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• 2013

We present results of molecular dynamics simulations for hydroxide ion in supercritical water of densities 0.22, 0.31, 0.40, 0.48, 0.61, and 0.74 g/cc using the SPC/E water potential with Ewald summation. The limiting molar conductance of $OH^-$ ion at 673 K monotonically increases with decreasing water density. It is also found that the hydration number of water molecules in the first hydration shells around the $OH^-$ ion decreases and the potential energy per hydrated water molecule also decreases in the whole water density region with decreasing water density. Unlike the case in our previous works on LiCl, NaCl, NaBr, and CsBr [Lee at al., Chem. Phys. Lett. 1998, 293, 289-294 and J. Chem. Phys. 2000, 112, 864-869], the number of hydrated water molecules around ions and the potential energy per hydrated water molecule give the same effect to cause a monotonically increasing of the diffusion coefficient with decreasing water density in the whole water density region. The decreasing residence times are consistent with the decreasing potential energy per hydrated water molecule.

• Journal of Korea Water Resources Association
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• v.55 no.8
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• pp.623-634
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• 2022

Due to river maintenance projects such as the creation of hydrophilic areas around rivers and the Four Rivers Project, the flow characteristics of rivers are continuously changing, and the risk of water quality accidents due to the inflow of various pollutants is increasing. In the event of a water quality accident, it is necessary to minimize the effect on the downstream side by predicting the concentration and arrival time of pollutants in consideration of the flow characteristics of the river. In order to track the behavior of these pollutants, it is necessary to calculate the diffusion coefficient and dispersion coefficient for each section of the river. Among them, the dispersion coefficient is used to analyze the diffusion range of soluble pollutants. Existing experimental research cases for tracking the behavior of pollutants require a lot of manpower and cost, and it is difficult to obtain spatially high-resolution data due to limited equipment operation. Recently, research on tracking contaminants using RGB drones has been conducted, but RGB images also have a limitation in that spectral information is limitedly collected. In this study, to supplement the limitations of existing studies, a hyperspectral sensor was mounted on a remote sensing platform using a drone to collect temporally and spatially higher-resolution data than conventional contact measurement. Using the collected spatio-temporal hyperspectral images, the tracer concentration was calculated and the transverse dispersion coefficient was derived. It is expected that by overcoming the limitations of the drone platform through future research and upgrading the dispersion coefficient calculation technology, it will be possible to detect various pollutants leaking into the water system, and to detect changes in various water quality items and river factors.

• Journal of the Korean Recycled Construction Resources Institute
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• v.8 no.1
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• pp.143-151
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• 2020

Recently, research on self-healing concrete has been actively conducted, and various methods have been attempted for use in the maintenance of structures. However, contrary to the technical development of self-healing concrete, the method for evaluating the performance is insufficient. Although surface observation and permeability experiments are widely used to observe the healing of cracks, microscopic observation of surface may be insufficient to assess the overall performance. Also, permeation experiments should consider the losses caused by the dissolution of self-healed product and viscosity of water. Although a gas diffusion experiment have been proposed to overcome the shortcomings of these two test methods, verification has not been made on specimens with actual healing. Therefore, in this study, gas diffusion experiments were performed on the mortar specimens that had healed, and the adequacy of self-healing evaluation by the gas diffusion experiment was verified.

• Korean Journal of Food Science and Technology
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• v.15 no.3
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• pp.220-224
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• 1983

The hydration of water, at $20^{\circ}\;30^{\circ}$ and $40^{\circ}C$ for 10-360 minutes, by the two varieties of husked barley and of naked barley which were polished to 40 and 30%, respectively, was investigated. The absorption was directly proportional to the square root of the hydration time and accounted for by the diffusion equation: 1-M = $(2/{\sqrt\pi})\;(S/V){\sqrt{Dt}}$, where 1-M is the relative moisture gain and S/V is the surface-to-volume ratio. The average diffusion coefficient (D) was given by the Arrhenius relation: D = $D_{0}\;exp\;(-Ea/RT)$, where the activation energy for both husked and naked barley was about 7.2 Kcal/mole. The average value of D for naked barley was slightly higher than that for husked barley.

• Bulletin of the Korean Chemical Society
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• v.5 no.3
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• pp.104-108
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• 1984

The self-diffusion experiment of THO was performed across a series of copolymer hydrogel membranes at different temperatures. Copolymer hydrogel membranes were prepared by copolymerizing 2-hydroxyethyl methacrylate (HEMA) and 2-aminoethyl methacrylate (AEMA) in the presence of the solvent and the crosslinker, ethylene glycol dimethacrylate (EGDMA). By changing the crosslinker content and the ratio of HEMA and AEMA monomer, two series of copolymer hydrogel membranes were synthesized. The tagging material was THO and efflux of THO was counted on a Liquid Sc-intillation Counter. The experimental data show that the permeability decreases as the amount of EGDMA and the mole fraction of HEMA increase, and the permeability is proportional to the temperature. The partition coefficient shows a parallel trend with permeability. Using the relationship between viscosity and diffusivity, the viscosity of water within the membrane was obtained. According to the result, the viscosity of watler within the membrane has the same value with those of supercooling water. And we obtained the activation energy of THO for transport in the membrane by using Arrhenius plotting.

• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.519-523
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• 2013

When atomic layer deposition (ALD) is performed on a porous material by using an organometallic precursor, minimum exposure time of the precursor for complete coverage becomes much longer since the ALD is limited by Knudsen diffusion in the pores. In the previous report by Min et al. (Ref. 23), shrinking core model (SCM) was proposed to predict the minimum exposure time of diethylzinc for ZnO ALD on a porous cylindrical alumina monolith. According to the SCM, the minimum exposure time of the precursor is influenced by volumetric density of adsorption sites, effective diffusion coefficient, precursor concentration in gas phase and size of the porous monolith. Here we modify the SCM in order to consider undesirable adsorption of byproduct molecules. $TiO_2$ ALD was performed on the cylindrical alumina monolith by using titanium tetrachloride ($TiCl_4$) and water. We observed that the byproduct (i.e., HCl) of $TiO_2$ ALD can chemically adsorb on adsorption sites, unlike the behavior of the byproduct (i.e., ethane) of ZnO ALD. Consequently, the minimum exposure time of $TiCl_4$ (~16 min) was significantly much shorter than that (~71 min) of DEZ. The predicted minimum exposure time by the modified SCM well agrees with the observed time. In addition, the modified SCM gives an effective diffusion coefficient of $TiCl_4$ of ${\sim}1.78{\times}10^{-2}\;cm^2/s$ in the porous alumina monolith.

• Journal of Environmental Science International
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• v.2 no.1
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• pp.17-26
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• 1993

The layer that is directly influenced by ground surface is called the atmospheric boutsdary layer in comparison with the free atmosphere of higher layer. In the boundary layer, the changes of wind, temperature and coefficient of turbulent diffusion in altitude are large and have great influences an atmospheric diffusion. The purpose of this paper is to express the structure and characteristics of development of mixed layer by using laboratory experiment and numerical simulation. Laboratory experiment using water tank are performed that closely simulate the process of break up of nocturnal surface inversion above heated surface and its phenomena are analyzed by the use of horizontally averaged temperature which is observed. The result obtained from the laboratory experiment is compared with theoretical ones from ; \textsc{k}-\varepsilon numerical model. The results are summarized as follows. 1) The horizontally averaged temperature was found to vary smoothly with height and the mixed layer developed obviously being affected by the convection. 2) The mean height of mixed layer may be predicted as a function of time, knowing the mean initial temperature gradient. The experimental values are associated well with the theoretical values computed for value of the universal constant $C_r$= 0.16, our $C_r$ value is little smaller than the value found by Townsend and Deardoru et al.