• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.21 no.1
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• pp.175-182
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• 2023

APro, a modularized process-based total system performance assessment framework, was developed at the Korea Atomic Energy Research Institute (KAERI) to simulate radionuclide transport considering coupled thermal-hydraulic-mechanical-chemical processes occurring in a geological disposal system. For reactive transport simulation considering geochemical reactions, COMSOL and PHREEQC are coupled with MATLAB in APro using an operator splitting scheme. Conventionally, coupling is performed within a MATLAB interface so that COMSOL stops the calculation to deliver the solution to PHREEQC and restarts to continue the simulation after receiving the solution from PHREEQC at every time step. This is inefficient when the solution is frequently interchanged because restarting the simulation in COMSOL requires an unnecessary setup process. To overcome this issue, a coupling scheme that calls PHREEQC inside COMSOL was developed. In this technique, PHREEQC is called through the "MATLAB function" feature, and PHREEQC results are updated using the COMSOL "Pointwise Constraint" feature. For the one-dimensional advection-reaction-dispersion problem, the proposed coupling technique was verified by comparison with the conventional coupling technique, and it improved the computation time for all test cases. Specifically, the more frequent the link between COMSOL and PHREEQC, the more pronounced was the performance improvement using the proposed technique.

• Proceedings of the Korean Society of Soil and Groundwater Environment Conference
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• 2006.04a
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• pp.213-215
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• 2006

반응용액의 pH와 반응시간에 따른 용출실험 결과를 PHREEQC를 이용하여 용출된 중금속이 어떠한 화학적 형태가 우세한지 알아보고자 하였다. 용출용액에 용해된 Zn, Cd, Cu, Mn 및 Fe의 주요 존재형태는 free ion 및 sulfate complexes($metal-SO_4$)인 것으로 계산되었다. pH 5와 pH 3의 조건에서 각 원소의 화학적 존재형태는 서로 유사하고, 반응시간이 증가할수록 free ion 상태로 존재하는 비율은 감소하고 sulfate complexes로 존재하는 비율은 증가하는 경향을 보였다. pH 1에서 용출된 용액에 존재하는 각 원소의 화학적 존재형태는 sulfate의 농도가 크게 증가됨에도 불구하고 free ion 상태로 존재하는 금속이온의 함량의 증가비율보다 sulfate complexes로 존재하는 함량의 증가비율이 더 큰 것으로 예측되었다.

• Nuclear Engineering and Technology
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• v.53 no.3
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• pp.894-900
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• 2021

This paper examines sorption of Pd(II) onto illite, MX-80 bentonite, and Queenston shale in Na-Ca-Cl solutions of varying ionic strength (IS) from 0.01 to 6.0 mol/L (M) and pH_c ranging from 3 to 9 under atmospheric conditions. A 2-site protolysis non-electrostatic surface complexation and cation exchange model was applied to the Pd sorption onto illite and MX-80 using PHREEQC, and the model results were compared to the experimental ones obtained in this work. Surface complexation and cation exchange constants were estimated for both illite and MX-80 through the optimization process to bring the predicted distribution coefficients from the model into alignment with the experimentally derived values. These optimized surface complexation constants were compared to existing linear free energy relationships (LFER).

• Proceedings of the Korean Radioactive Waste Society Conference
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• 2012.05a
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• pp.331-332
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• 2012

• Advances in environmental research
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• v.6 no.1
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• pp.67-81
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• 2017

Mining activities play a significant role in environmental pollution by producing large amounts of tailings which comprise heavy metals. The impressive increase in mining activities in recent decades, due to their high influence on the industry of developing countries, duplicates the need for a substantial effort to develop and apply efficient measures of pollution control, mitigation, and abatement. In this study, our objective was to investigate the effect of simulation of the leachate, pH and inflow intensity of transport of $Pb^{2+}$, $Zn^{2+}$, and $Cd^{2+}$ through Lakan lead and zinc plant tailings, in Iran, and to evaluate the modeling efficiency by comparing the modeling results and the results obtained from previous column studies. We used the HP1 model and the PHREEQC database to simulate metals transport through a saturated soil column during a 15 day time period. The simulations assumed local equilibrium. As expected, a lower pH and inflow intensity increased metal transport. The retardation of heavy metals followed the order $Zn^{2+}$ > $Pb^{2+}$ > $Cd^{2+}$ and the removal concentrations of Cd, Pb, and Zn at the inflow intensity critical scenario, and Cd and Pb at inflow acidity critical scenario exceeded the allowable EPA and Iranian's 1053 standard thresholds. However, although the simulation results generally agreed well with the results of the column study, improvements are expected by using multi-dimensional models and a kinetic modeling approach for the reactions involved. The results of such investigations will be highly useful for designing preventative strategies to control reactive transport of hazardous metals and minimize their environmental effects.

• Journal of Soil and Groundwater Environment
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• v.20 no.3
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• pp.65-73
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• 2015

The hydrofluoric acid (HF) leakage accident occurred on September 2012 in Gumi, Korea affected the surrounding soils and plants. In this study, we investigated fluoride migration in Gumi area through geochemical properties of soil-liquid phase (pore water F and water-soluble F). The concentrations of porewater F and water-soluble F were obtained from N.D (Not detected) to 9.79 mg/L and from 0.001 to 21.4 mg/L, respectively. F in pore water seemed to be affected by artificial and natural origin, and PHREEQC results implied that fluorite is F control factor. F concentrations of soil and soil-liquid phase did not exceed concern level of regulatory criteria and showed similar trends compared by previous studies. Therefore, F contents remained in the soil and soil-liquid phase were considered to be not affected by HF leakage accident.

• Nuclear Engineering and Technology
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• v.54 no.8
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• pp.2828-2839
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• 2022

This study developed a safety assessment tool for geological disposal systems called APro, a systemically integrated modeling system based on modularizing and coupling the processes which need to be considered in a geological disposal system. Thermal, hydraulic, chemical, canister failure, radionuclide release and transport processes were considered in the current version of APro. Each of the unit processes in APro consists of a single Default Module, and several Alternative Modules which can increase the flexibility of the model. As an initial stage of developing the modularization concept and modeling interface, the Default Modules of each unit process were described, with one Alternative Module of chemical process. The computation part of APro is mainly a MATLAB workspace controlling COMSOL and PHREEQC, which are coupled by an operator splitting scheme. The APro model domain is a stylized geological disposal system employing the Swedish disposal concept (KBS-3 type), but the repository layout can be freely adjusted. In order to show the applicability of APro to the total system performance assessment of geological disposal system, some sample simulations were conducted. From the results, it was confirmed that coupling of the thermal and hydraulic processes and coupling of the canister failure and the radionuclide release processes were well reflected in APro. In addition, the technical connectivity between COMSOL and PHREEQC was also confirmed.

• Journal of the Korean Society of Groundwater Environment
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• v.6 no.4
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• pp.159-170
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• 1999

The hydrogeochemical study on the $CO_2$-rich water in the Chojeong area was carried out. The $CO_2$-rich water of Ca-$HCO_3$type is characterized by low pH (5.0~5.8). high $CO_2$concentration ($Pco_2$＜$10^{0.31}$atm) and high TDS. The water chemistry indicates that the $CO_2$-rich water was probably evolved by the local suppy of deep seated $CO_2$gas resulting in the enhanced water/rock (granite) interaction under low pH conditions. High $NO_3$concentration indicates that the $CO_2$water was mixed and diluted with low $CO_2$groundwater in the vicinity of the area, in which the extensive groundwater abstraction occurred during the past years. The evoiution of the $CO_2$-rich water in the Chojeong area for the process of $CO_2$injection water/rock interaction and mixing processes was thermodynamically simulated by PHREEQC. Although the simulation was limited to water/plagioclase interaction, the results show the feasible explanation about the observed trend of pH and Ca and Na concentrations of the $CO_2$-rich water.

• Journal of Nuclear Fuel Cycle and Waste Technology(JNFCWT)
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• v.17 no.2
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• pp.227-234
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• 2019

A user-friendly modeling interface is developed for a process-based total system performance assessment framework (APro) specialized for a generic geological disposal system for high-level radioactive waste. The APro modeling interface is constructed using MATLAB, and the operator splitting scheme is used to combine COMSOL for simulation of multiphysics and PHREEQC for the calculation of geochemical reactions. As APro limits the modeling domain to the generic disposal system, the degree of freedom of the model is low. In contrast, the user-friendliness of the model is improved. Thermal, hydraulic, mechanical and chemical processes considered in the disposal system are modularized, and users can select one of multiple modules: "Default process" and multi "Alternative process". APro mainly consists of an input data part and calculation execution part. The input data are prepared in a single EXCEL file with a given format, and the calculation part is coded using MATLAB. The final results of the calculation are created as an independent COMSOL file for further analysis.

• 한국지구물리탐사학회:학술대회논문집
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• 2003.11a
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• pp.629-636
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• 2003

The retardation of heavy metals in a mixture of fly ash and bentonite was studied as a potential barrier material for a landfill. Column tests were conducted using synthetic leachate having 100 mg/L and 50 mg/L of lead (Pb) and cadmium (Cd), respectively. Results indicated that the mixture had obvious retardation ability for heavy metals. To investigate the retardation factor caused by adsorption, batch adsorption tests were conducted at various concentrations. Test results were correlated with both Langmuir and Freundlich isotherms. The adsorption of the lead ion was applicable to the Langmuir isotherm and the adsorption of the cadmium ion was applicable to the Freundlich isotherm. In addition, based on experimental results, the migration characteristics of heavy metals through the bed of fly ash and bentonite mixture were investigated using the PHREEQC, a reactive transport model, under the real conditions of the landfill liner.