• 방사성폐기물학회지
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• 제21권1호
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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.

• 한국지하수토양환경학회:학술대회논문집
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• 한국지하수토양환경학회 2006년도 총회 및 춘계학술발표회
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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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• 제53권3호
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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).

• 한국방사성폐기물학회:학술대회논문집
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• 한국방사성폐기물학회 2012년도 춘계학술논문요약집
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• pp.331-332
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• 2012

• Advances in environmental research
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• 제6권1호
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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.

• 한국지하수토양환경학회지:지하수토양환경
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• 제20권3호
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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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• 제54권8호
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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.

• 대한지하수환경학회지
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• 제6권4호
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• pp.159-170
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• 1999

초정지역에서 산출되는 탄산수에 대한 수리화학적 연구를 수행하였다. 초정탄산수는 낮은 pH(5.0~5.8). 높은 이산화탄소함량($Pco_2$＜$10^{0.31}$atm). 높은 TDS 함량을 갖는 것으로 특징되며. 화학적으로 Ca-$HCO_3$형에 속한다. 탄산수의 화학적특성은 지하수가 심부로 순환하는 과정에서 심부기원의 이산화탄소와의 반응을 통하여 탄산수가 형성되었음을 지시하며. 낮은 pH를 갖는 탄산수는 물-암석(화강암) 반응이 활발히 진행되면서 지화학적으로 진화된 것으로 판단된다. 또한 높은 $NO_3$함량은 탄산수가 천부로 상승되는 과정에서 주변지하수와 혼합된 특성을 지시한다. 초정 탄산수의 진화과정은 이산화탄소의 공급. 물-암석반응 및 혼합작용으로 설명할 수 있다. 이러한 진화과정을 열역화적으로 확인하고자 지화학 반응을 PHREEQC를 이용하여 모델링하였다. 비록 모델링은 사장석자의 반응에 국한되었지만. 탄산수의 진화과정에서 pH 및 Ca와 Na함량 변화양상에 대한 타당한 설명을 제시하고 있다.

• 방사성폐기물학회지
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• 제17권2호
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• pp.227-234
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• 2019

국내 고준위 방사성폐기물 심층처분시스템에 대한 프로세스 기반의 종합성능평가체계(APro) 개발을 위하여 사용자 편의성이 향상된 모델링 인터페이스를 구축하였다. APro의 모델링 인터페이스는 프로그래밍 언어인 MATLAB을 이용하여 구축되었고, 다중물리현상 모사가 가능한 COMSOL과 지화학반응 계산이 가능한 PHREEQC를 계산 엔진으로 활용하여 연산자분리 방식을 적용하였다. APro는 모델링 영역을 기존의 정형화된 처분시스템으로 제한함으로써 모델의 자유도는 낮지만, 사용자 편의성을 향상시켰다. 처분시스템에서 고려되는 주요 현상들을 모듈화하였고, 이를 "Default process"와 다수의 "Alternative process"로 구분하여 사용자가 선택할 수 있도록 함으로써 모델의 유연성을 높였다. APro는 크게 입력자료 부분과 계산실행 부분으로 구성된다. 기본 입력자료는 하나의 EXCEL 파일에 일정한 포맷으로 정리되고, 계산실행 부분은 MATLAB을 이용하여 코딩되었다. 최종적인 전체 계산 결과는 독립적인 COMSOL 파일 형태로 생성되도록 하여 COMSOL을 이용한 계산 결과의 후처리가 가능하도록 하였다.

• 한국지구물리탐사학회:학술대회논문집
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• 한국지구물리탐사학회 2003년도 Proceedings of the international symposium on the fusion technology
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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.