• Bulletin of the Korean Chemical Society
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• v.34 no.12
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• pp.3800-3804
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• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

• Bulletin of the Korean Chemical Society
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• v.35 no.2
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• pp.644-646
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• 2014

• 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.

• 한국전산유체공학회:학술대회논문집
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• 2009.04a
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• pp.368-376
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• 2009

Studies on the effect of the wall-ion, wall-water, water-ion and ion-ion interaction on properties of water and ions in nano-channels have been performed through the use of different kinds of ions or different models of potential energy between wall-ion or wall-water. On this paper, we address the effect of water-wall interaction potential on the properties of confined aqueous solution by using the molecular dynamics (MD) simulations. As the interaction potential energies between water and wall we employed the models of the Weeks-Chandler-Andersen (WCA) and Lennard-Jones (LJ). On the MD simulations, 680 water molecules and 20 ions are included between uniformly charged plates that are separated by 2.6 nm. The water molecules are modeled by using the rigid SPC/E model (simple point charge/Extended) and the ions by the charged Lennard-Jones particle model. We compared the results obtained by using WCA potential with those by LJ potential. We also compared the results (e.g. ion density and electro-static potential distributions) in each of the above cases with those provided by solving the Poisson-Boltzmann equation.

• 한국전산유체공학회:학술대회논문집
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• 2008.03a
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• pp.208-214
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• 2008

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids (the Lennard-Jones fluid, water and aqueous sodium-chloride solution) confined between two plates that are separated by 1.086 nm; included in the equilibrium properties are the density distribution and the static structure, and the diffusivity in the dynamic property. Three kinds of fluids considered in this study are. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

• 한국전산유체공학회:학술대회논문집
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• 2008.10a
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• pp.208-214
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• 2008

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids (the Lennard-Jones fluid, water and aqueous sodium-chloride solution) confined between two plates that are separated by 1.086 nm; included in the equilibrium properties are the density distribution and the static structure, and the diffusivity in the dynamic property. Three kinds of fluids considered in this study are. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

• Journal of computational fluids engineering
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• v.14 no.1
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• pp.24-34
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• 2009

The equilibrium molecular-dynamic simulations have been performed to estimate the properties of the three kinds of fluids confined between two plates that are separated by 1.086 nm; included in the statical properties are the density distribution and the static structure, and the autocorrelation velocity function in the dynamic property. Three kinds of fluids considered in this study are the Lennard-Jones fluid, water and aqueous sodium-chloride solution. The water molecules are modeled by using the SPC/E model and the ions by the charged Lennard-Jones particle model. To treat the water molecules, we combined the quaternion coordinates with Euler angles. We also proposed a plausible algorithm to assign the initial position and direction of molecules. The influence of polarization of water molecules as well as the presence of ions in the solution on the properties will be addressed in this study. In addition, we performed the non-equilibrium molecular-dynamic simulation to compute the flow velocity for the case with the gravitational force acting on molecules.

• Journal of Soil and Groundwater Environment
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• v.27 no.spc
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• pp.92-98
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• 2022

Although various methods have been proposed to assess groundwater vulnerability, most of the models merely consider the mobility of contaminants (i.e., intrinsic vulnerability), and the attenuation capacity of vadose zone is often neglected. This study proposed an evaluation model for the attenuation capacity of vadose zone to supplement the limitations of the existing index method models for assessing groundwater vulnerability. The evaluation equation for quantifying the attenuation capacity was developed from the combined linear regression and weighted scaling methods based on the lab-scale experiments using various vadose zone soils having different physical and biogeochemical properties. The proposed semi-quantifying model is expected to effectively assess the attenuation capacity of vadose zone by identifying the main influencing factors as input parameters together with proper weights derived from the coefficients of the regression results. The subsequent scoring and grading system has great versatility while securing the objectivity by effectively incorporating the experimental results.

• Journal of Korea Water Resources Association
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• v.55 no.spc1
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• pp.1295-1303
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• 2022

As the role of water distribution networks (WDNs) becomes more important, identifying abnormal events (e.g., pipe burst) rapidly and accurately is required. Since existing approaches such as field equipment-based detection methods have several limitations, model-based methods (e.g., machine learning based detection model) that identify abnormal events using hydraulic simulation models have been developed. However, no previous work has examined the impact of data uncertainties on the results. Thus, this study compares the effects of measurement error-induced pressure data uncertainty in WDNs. An artificial neural network (ANN) is used to predict nodal pressures and measurement errors are generated by using cumulative density function inverse sampling method that follows Gaussian distribution. Total of nine conditions (3 input datasets × 3 output datasets) are considered in the ANN model to investigate the impact of measurement error size on the prediction results. The results have shown that higher data uncertainty decreased ANN model's prediction accuracy. Also, the measurement error of output data had more impact on the model performance than input data that for a same measurement error size on the input and output data, the prediction accuracy was 72.25% and 38.61%, respectively. Thus, to increase ANN models prediction performance, reducing the magnitude of measurement errors of the output pressure node is considered to be more important than input node.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.18 no.2_spc
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• pp.247-260
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• 2020

A multi-regression model was developed to estimate the decommissioning cost for Kori unit 1 using foreign nuclear power plant (NPP) decommissioning cost data. First, the decommissioning cost data were collected for 13 boiling water reactors and 16 pressurized water reactors and converted into the values as of November 2019. Then, for the regression model, the decommissioning cost was chosen as the dependent variable, and two variables were selected as independent variables: a contamination factor that was designed to reflect the operational characteristics of the decommissioned NPP and the decommissioning period. A statistical package in the R language was used to derive the regression model. Finally, the regression model was applied to estimate the decommissioning cost for Kori unit 1. The estimated decommissioning cost for Kori unit 1 was 663.40~928.32 million US dollars (782,812~1,095,418 million Korean won).