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Adaptive center constraint for joint release rate estimation and model correction: Multi-scenario validation against wind tunnel experiments 用于联合释放率估算和模型修正的自适应中心约束:根据风洞试验进行多场景验证
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-09 DOI: 10.1016/j.pnucene.2024.105413
Xinpeng Li , Jiayue Song , Yujie Zhang , Li Yang , Sheng Fang

Release rate estimation is crucial for the consequence assessment and emergency decision-making in nuclear accidents. However, inevitable model biases can lead to significant deviations. This study proposes an Adaptive Center Constraint for joint release rate estimation and model correction (ACC joint) for improved robustness and accuracy. It uses a tailored cost function to determine the optimal center constraint, which can automatically adapt to different cases. It was validated against four wind tunnel experiments, which simulated complex dispersion scenarios with densely built-up and highly heterogeneous terrains. The ACC joint method was compared with the Tikhonov and joint correction. The results indicate that the proposed method significantly improves the accuracy of release rate estimation. Compared to the joint correction method, the mean relative error is reduced by 38.6% and 31.4% in the all-measurement and independent validation, respectively. Furthermore, sensitivity analysis reveals that the ACC joint method provides lower mean relative error with different numbers of measurements and shows ultimate stability in all scenarios. It also suggests that measurement sites should be positioned in downwind high-concentration areas and the foot of mountainous areas for reliable estimation. The results from different cost functions verify the scalability of the proposed method, providing potential applications to other complex scenarios.

释放率估算对于核事故的后果评估和应急决策至关重要。然而,不可避免的模型偏差会导致重大偏差。本研究提出了一种用于联合释放率估计和模型修正的自适应中心约束(ACC joint),以提高鲁棒性和准确性。它使用定制的成本函数来确定最佳中心约束,可自动适应不同情况。四次风洞实验对该方法进行了验证,这些实验模拟了建筑密集和高度异质地形的复杂扩散场景。ACC 联合法与 Tikhonov 法和联合修正法进行了比较。结果表明,所提出的方法大大提高了释放率估算的准确性。与联合修正法相比,在全测量和独立验证中,平均相对误差分别减少了 38.6% 和 31.4%。此外,敏感性分析表明,ACC 联合方法在不同测量次数下的平均相对误差较低,并且在所有情况下都表现出最终稳定性。这也表明,为了进行可靠的估算,测量点应设在下风高浓度地区和山脚下。不同成本函数的结果验证了所提方法的可扩展性,为其他复杂场景的应用提供了可能。
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引用次数: 0
Establishing machine-learning approach for predicting outer-diametral strains in ferritic/martensitic (F/M) steel tubes during in-reactor neutron-irradiation creep experiments 建立机器学习方法,用于预测反应堆内中子辐照蠕变实验中铁素体/马氏体(F/M)钢管的外层-横截面应变
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-09 DOI: 10.1016/j.pnucene.2024.105418
Nichenametla Jai Sai , Kumar Sridharan , Ankur Chauhan

Because of their superior radiation damage tolerance, Ferritic/Martensitic (F/M) steels are candidate materials for fuel cladding tubes in nuclear reactors. This study applies extreme gradient boosting (Xgboost) and artificial neural network (ANN) algorithms to predict the outer-diametral strains of several types of F/M steel cladding tubes when subjected to the synergistic effects of neutron irradiation and creep. Key input variables were identified using the SHapley Additive exPlanations (SHAP) algorithm and a Genetic Algorithm-based feature selection method. After deploying these machine learning (ML) algorithms, they were trained and tested across their respective hyperparameter ranges. Thereafter, the ML models’ performance was assessed on an unseen/validation dataset. The outcomes revealed that the fine-tuned Xgboost model exhibited superior predictive capabilities for the validation dataset compared to the ANN model. Moreover, the trained Xgboost model surpassed the predictions made by the empirical model that couples irradiation creep with void swelling. Additionally, a more in-depth analysis of the Xgboost model was conducted to determine its ability to capture intricate relationships between input variables like irradiation dose and hoop stress and the output variable—namely, outer-diametral strain. Through synthetic experiments, it was revealed that the Xgboost model could indeed comprehend these complex interconnections effectively. Despite the challenges, such as smaller and sparser datasets with uncertainties, ML models successfully overcame the complexities and effectively predicted the outer-diametral strains in F/M steel tubes during neutron-irradiation creep.

铁素体/马氏体(F/M)钢具有优异的耐辐射损伤性能,是核反应堆燃料包壳管的候选材料。本研究采用极端梯度提升(Xgboost)和人工神经网络(ANN)算法来预测几种类型的铁素体/马氏体钢包层管在受到中子辐照和蠕变的协同作用时的外-二元应变。使用 SHapley Additive exPlanations (SHAP) 算法和基于遗传算法的特征选择方法确定了关键输入变量。在部署了这些机器学习(ML)算法后,在各自的超参数范围内对它们进行了训练和测试。之后,在一个未见/验证数据集上对 ML 模型的性能进行了评估。结果显示,与 ANN 模型相比,经过微调的 Xgboost 模型在验证数据集上表现出更出色的预测能力。此外,经过训练的 Xgboost 模型超过了将辐照蠕变与空洞膨胀结合起来的经验模型的预测结果。此外,还对 Xgboost 模型进行了更深入的分析,以确定其捕捉输入变量(如辐照剂量和环应力)与输出变量(即外径向应变)之间复杂关系的能力。通过合成实验发现,Xgboost 模型确实能有效地理解这些复杂的相互关系。尽管存在一些挑战,如数据集较小和稀疏,且存在不确定性,但 ML 模型成功克服了这些复杂性,并有效预测了中子辐照蠕变过程中 F/M 钢管的外层-横截面应变。
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引用次数: 0
Thermo-neutronic integrated coupling effects on nuclear reactor core calculations 核反应堆堆芯计算中的热-中子综合耦合效应
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-09 DOI: 10.1016/j.pnucene.2024.105437
Reza Akbari, Javad Mokhtari, Yasser Abbassi, Seyed Mohammad Mirvakili, Farrokh Khoshahval

Small Modular Reactors (SMRs) have gained significant attention as the next generation of nuclear reactors due to their unique features, such as improved economic viability and safety. This study focuses on the SMART reactor, the first certified design of an SMR, and investigates various Thermo-Neutronics aspects using an integrated coupling scheme of nuclear codes. The Neutronics cell and core calculations are performed using the DRAGON/DONJON codes, while the COBRA code is employed for thermal-hydraulic calculations. The analysis considers parameters including axial and radial power peaking factors (PPFs), critical heat flux (CHF), minimum departure from nucleate boiling ratio (MDNBR), axial average coolant temperature in hot channel and core, and maximum fuel temperature. These parameters are evaluated using the developed coupling system. Code-to-code verification is conducted to ensure the accuracy of the results, demonstrating good agreement. The coupling approach reveals significant effects compared to stand-alone code modeling, emphasizing the importance of considering the coupling between Neutronics and thermal-hydraulics, especially during the cycle length. This study contributes to the understanding of SMRs, particularly the SMART reactor, by providing insights into key parameters and their interdependencies. The integrated coupling scheme enhances the accuracy of the analysis and highlights the significance of considering coupling effects in the modeling process during the steady state and the cycle length.

作为下一代核反应堆,小型模块化反应堆(SMR)因其独特的功能(如经济可行性和安全性的提高)而备受关注。本研究的重点是 SMART 反应堆,它是第一个经过认证的 SMR 设计,并使用核代码的集成耦合方案对热工-中子学的各个方面进行了研究。中子单元和堆芯计算采用 DRAGON/DONJON 代码,热-水力计算采用 COBRA 代码。分析考虑的参数包括轴向和径向功率峰值系数 (PPF)、临界热通量 (CHF)、最小离核沸腾比 (MDNBR)、热通道和堆芯中的轴向平均冷却剂温度以及最高燃料温度。使用开发的耦合系统对这些参数进行了评估。为确保结果的准确性,进行了代码间的验证,结果表明一致性良好。与独立的代码建模相比,耦合方法显示了显著的效果,强调了考虑中子学和热工水力学之间耦合的重要性,尤其是在循环长度期间。这项研究有助于了解 SMR,特别是 SMART 反应堆的关键参数及其相互依存关系。综合耦合方案提高了分析的准确性,并强调了在建模过程中考虑稳态和周期期间耦合效应的重要性。
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引用次数: 0
Experiments on fluid-structure interaction dynamic response of multiple free-standing spent fuel storage baskets 多个独立式乏燃料贮存篮的流固耦合动态响应实验
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-09 DOI: 10.1016/j.pnucene.2024.105431
Fei Zhao , Chen Wang , Jiaojiao Dong , Yu Liu , Yuchao Wang , Jie Qi , Daogang Lu , Yixian Zhou

To enhance the transport efficiency of spent nuclear fuel, a new free-standing storage basket has been designed, which can store spent fuel assemblies and transport them simultaneously. The seismic performance of these baskets is a critical component of nuclear safety engineering, related to the containment of radioactive products. The basket is tall and thin in comparison to traditional racks, making it easier to rock or overturn during an earthquake. In a previous study, we carried out a series of shaking table experiments on a single basket, and we found that the single basket would not overturn in seismic conditions. However, the interaction between multiple baskets and fluid may also affect their seismic response, which requires further investigation. To obtain the dynamic response of the multiple baskets during earthquakes, a series of 1/2 scale-down shaking table tests are conducted. Beat tests are employed to study the impact of fluids on spent fuel storage baskets. Seismic tests are carried out in both velocity similarity laws and acceleration similarity laws to obtain the response of baskets. The results reveal that the baskets remained stable during the earthquake and did not overturn or collide with the baskets and wall. Furthermore, the combination of multiple baskets reduces the sliding and rocking amplitudes.

为提高乏核燃料的运输效率,设计了一种新型独立式贮存篮,可同时贮存和运输乏燃料组件。这些贮存篮的抗震性能是核安全工程的关键组成部分,与放射性产品的密封有关。与传统架子相比,筐子又高又薄,在地震中更容易摇晃或倾覆。在之前的研究中,我们对单个吊篮进行了一系列振动台实验,发现单个吊篮在地震条件下不会倾覆。然而,多个吊篮与流体之间的相互作用也可能影响其地震响应,这需要进一步研究。为了获得多吊篮在地震中的动态响应,我们进行了一系列 1/2 缩比振动台试验。节拍试验用于研究流体对乏燃料贮存篮的影响。地震试验按照速度相似律和加速度相似律进行,以获得贮存筐的响应。结果表明,贮存筐在地震中保持稳定,没有发生倾覆或与贮存筐和筐壁发生碰撞。此外,多个吊篮的组合降低了滑动和摇摆幅度。
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引用次数: 0
Investigation of the dynamics of transverse oscillations of a vertical rod under gravity, friction, and thermal expansion 重力、摩擦和热膨胀作用下垂直杆横向摆动的动力学研究
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-07 DOI: 10.1016/j.pnucene.2024.105419
E.E. Perepelkin , B.I. Sadovnikov , N.G. Inozemtseva , M.V. Klimenko

The paper considers the mathematical formulation of the problem of transverse oscillations of a vertical rod under gravity, friction and external pulse effect, leading to thermal expansion of the rod. The dynamics of the system under consideration corresponds to the behavior of a fuel element (FE) in a pulsed reactor and is related to the dynamic stability of the processes occurring in it.

The FE dynamics is described by inhomogeneous linear differential equation of the fourth order with non-constant coefficients. Initial boundary conditions are not smooth since they correspond to the instant heating of the part of the FE surface exposed to neutron pulse radiation. The general solution of the homogeneous linear equation can be found using the concept of generalized functions expressed as a series expansion in terms of coordinate eigenfunctions dependent on p parameter. The p parameter is related with the FE mass and at some certain values results in bifurcation points of the boundary value problem for eigenfunctions. The partial solution can be found in several ways: using the Fourier transform, the method of Green's function, and in terms of series expansion by eigenfunctions.

Eigenfunction expansion coefficients in an explicit form have been obtained and the numerical solution accuracy has been estimated for some important particular cases. The results of the obtained exact solutions appear to be very close to the results of the ANSYS numerical estimations. In the future the obtained exact solutions will be used as input data to simulate self-consistent system dynamics of more than 400 FE. Therefore, the advantage of the exact solution in practical use is that its calculation is much faster as compared with the finite element method done with ANSYS.

本文研究了垂直棒在重力、摩擦力和外部脉冲效应作用下横向摆动问题的数学公式,这种摆动会导致棒的热膨胀。所考虑的系统动力学与脉冲反应堆中燃料元件(FE)的行为相对应,并与其中发生的过程的动态稳定性有关。FE 的动力学由具有非常数系数的四阶非均质线性微分方程描述。初始边界条件并不平滑,因为它们对应于暴露在中子脉冲辐射下的 FE 表面部分的瞬间加热。均质线性方程的一般解法可以使用广义函数的概念来求解,广义函数以取决于 p 参数的坐标特征函数的序列展开来表示。p 参数与 FE 质量有关,在某些特定值下会导致特征函数边界值问题的分岔点。部分解可以通过几种方法找到:使用傅里叶变换、格林函数方法以及特征函数的序列展开。获得的精确解的结果似乎与 ANSYS 数值估计的结果非常接近。未来,获得的精确解将作为输入数据,用于模拟 400 多个 FE 的自洽系统动力学。因此,精确解法在实际应用中的优势在于,与 ANSYS 有限元方法相比,精确解法的计算速度要快得多。
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引用次数: 0
Numerical study on the thermohydraulics of near-critical water in rod bundle with spacer grids 带间隔网格的杆束中近临界水的热水力学数值研究
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-07 DOI: 10.1016/j.pnucene.2024.105429
Shuo Chen , Rui Zhang , Maolong Liu , Hui Guo , Yao Xiao , Tenglong Cong , Hanyang Gu

The supercritical water cooled reactor (SCWR) is stands out among the Generation IV reactors with high safety and economy. Understanding the fluid flow and heat transfer characteristics within rod bundles under near-critical conditions is crucial for ensuring the safety of the SCWR core. In this study, computational models utilizing the SST k-ω turbulence model and boundary-resolved grids were validated against heat transfer data for near-critical water within a rod bundle. Subsequently, the validated model was utilized to examine the impacts of system pressure, fluid temperature at inlet, mass flux, and heat flux on the heat transfer characteristics of rod bundle with spacer grids under subcritical and supercritical conditions. The study revealed that the heat-transfer coefficient under supercritical conditions is significantly larger than that under subcritical conditions. Additionally, the heat transfer coefficient increases with mass flux, while independent from pressure and heat flux.

超临界水冷反应堆(SCWR)在第四代反应堆中脱颖而出,具有极高的安全性和经济性。了解近临界条件下棒束内的流体流动和传热特性对于确保超临界水冷堆堆芯的安全至关重要。在这项研究中,利用 SST k-ω 湍流模型和边界解析网格的计算模型与棒束内近临界水的传热数据进行了验证。随后,利用验证模型研究了系统压力、入口流体温度、质量通量和热通量在亚临界和超临界条件下对带有间隔网格的杆束传热特性的影响。研究发现,超临界条件下的传热系数明显大于亚临界条件下的传热系数。此外,传热系数随质量通量的增加而增加,与压力和热通量无关。
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引用次数: 0
Management of the SBLOCA sequences with HPIS failure in VVER-1000/V320 reactors; comparison with Westinghouse PWR strategies VVER-1000/V320 反应堆中出现 HPIS 故障时的 SBLOCA 序列管理;与西屋压水堆战略的比较
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-06 DOI: 10.1016/j.pnucene.2024.105414
Elena Redondo-Valero , César Queral , Kevin Fernandez-Cosials , Víctor Hugo Sanchez-Espinoza , Miguel Sánchez-Perea , Pavlin Groudev

In small break LOCA sequences with failure of the high-pressure safety injection system, the reactor coolant system pressure can stagnate at a high value making the medium and low-pressure safety injection systems unable to inject water into the core before its peak cladding temperature exceeds the safety limit. In this work, a review and comparison of different strategies presented in the Emergency Operating Procedures for managing these sequences in VVER-1000/V320 and Westinghouse PWR has been carried out. For this purpose, the Integrated Safety Assessment methodology, developed by the Spanish Nuclear Safety Council has been applied. The results show that the strategy related to the controlled SGs depressurization at a primary side cooling rate of 60 K/h in VVER-1000/V320 reactors and 55 K/h in Westinghouse PWR provides a wide safety margin. In cases where the Inadequate Core Cooling temperature is reached, the fast SGs depressurization strategy is also effective to avoid the core damage.

在高压安全注入系统失效的小断口 LOCA 顺序中,反应堆冷却剂系统的压力可能会停滞在一个较高的值,使得中压和低压安全注入系统无法在堆芯包壳温度峰值超过安全限值之前将水注入堆芯。在这项工作中,对《紧急操作程序》中提出的管理 VVER-1000/V320 和西屋压水堆这些序列的不同策略进行了审查和比较。为此,采用了西班牙核安全委员会开发的综合安全评估方法。结果表明,VVER-1000/V320 反应堆一次侧冷却速度为 60 K/h,西屋压水堆一次侧冷却速度为 55 K/h,与受控 SGs 降压有关的策略提供了很大的安全裕度。在达到堆芯冷却不足温度的情况下,快速 SGs 减压策略也能有效避免堆芯损坏。
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引用次数: 0
Implementation of one-phonon correction method to calculate inelastic scattering law data in nuclear data processing code NECP-Atlas 核数据处理代码 NECP-Atlas 中计算非弹性散射定律数据的单声子校正方法的实施情况
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-06 DOI: 10.1016/j.pnucene.2024.105420
Tiejun Zu , Chengyao Wu , Hao Feng , Yutu Ma , Liangzhi Cao , Hongchun Wu , Yongqiang Tang

One-phonon correction method has been implemented into the thermal scattering law (TSL) calculation module sab_calc in nuclear data processing code NECP-Atlas, to enhance the accuracy of TSL data for inelastic scattering. This method relaxes the incoherent approximation used in the conventional TSL calculation code. The updated sab_calc module is used to calculate the TSL data of graphite, α-SiO2, and α-Al2O3. The microscopic cross sections of these materials are calculated with the obtained TSL data, and compared with the available experimental and theoretical data. The results show that the sab_calc module are capable of providing accurate TSL data for inelastic scattering.

在核数据处理代码 NECP-Atlas 的热散射定律(TSL)计算模块 sab_calc 中采用了单声子修正方法,以提高非弹性散射 TSL 数据的精度。这种方法放宽了传统 TSL 计算代码中使用的非相干近似。更新后的 sab_calc 模块用于计算石墨、α-SiO2 和 α-Al2O3 的 TSL 数据。利用获得的 TSL 数据计算了这些材料的微观截面,并与现有的实验和理论数据进行了比较。结果表明,sab_calc 模块能够为非弹性散射提供精确的 TSL 数据。
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引用次数: 0
Load-Follow Operation in LEU+ loaded very-low soluble boron APR1400 LEU+ 装载极低溶解度硼 APR1400 中的负载跟踪运行
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-05 DOI: 10.1016/j.pnucene.2024.105415
Husam Khalefih, Yonghee Kim

This study explores the effectiveness of the mode-K+ strategy in managing a Very-Low Soluble Boron (VLSB) APR1400 core, loaded with LEU + fuel, and utilizing the Centrally-Shielded Burnable Absorber (CSBA) and erbia for excess reactivity control. Initially, a 24-month two-batch fuel management scheme was developed, targeting an equilibrium cycle Burnup (BU) of 26 GWD/MTU. The scheme required a maximum of ∼550 ppm Critical Boron Concentration (CBC) in the early cycle BU. Analysis of radial and axial power profiles revealed that the power peaking factors remained within acceptable limits, with values not exceeding 1.4 and 1.6 throughout the cycle, respectively. Subsequently, various Daily Load-Follow Operation (DLFO) scenarios were examined at different BU levels. These investigations demonstrated a consistent alignment between the demanded power and the reactor's power output. Furthermore, critical safety parameters, including the Axial Shape Index (ASI) and inlet coolant temperature, consistently remained within prescribed design specifications. The study's findings underscore the feasibility and reliability of implementing a VLSB APR1400 core with LEU + fuel, using mode-K+ and advanced fuel management strategies for effective power generation and safety compliance. To perform the analysis, an in-house diffusion code KANT was utilized, KANT is based on NEM-CMFD accelerated simulation tool, while the cross-section was generated via Serpent 2.2.0 assessed with ENDF VII.B data library.

本研究探讨了 K+ 模式战略在管理装有 LEU + 燃料的甚低可溶性硼(VLSB)APR1400 堆芯方面的有效性,并利用中央屏蔽可燃吸收器(CSBA)和 erbia 控制过剩反应性。最初,制定了一个为期 24 个月的两批燃料管理计划,目标是使平衡循环燃耗(BU)达到 26 GWD/MTU。该方案要求早期循环燃耗(BU)中临界硼浓度(CBC)不超过 550 ppm。对径向和轴向功率曲线的分析表明,功率峰值系数保持在可接受的范围内,在整个周期内分别不超过 1.4 和 1.6。随后,在不同的 BU 水平上对各种 "每日负载跟随运行"(DLFO)方案进行了研究。这些研究表明,需求功率与反应堆输出功率之间保持一致。此外,包括轴向形状指数(ASI)和入口冷却剂温度在内的关键安全参数始终保持在规定的设计规格范围内。研究结果突出表明,采用低浓铀+燃料的 VLSB APR1400 堆芯,利用模式-K+和先进的燃料管理策略来实现有效发电和安全合规,是可行且可靠的。为了进行分析,使用了内部扩散代码 KANT,KANT 基于 NEM-CMFD 加速模拟工具,而横截面则通过 Serpent 2.2.0 生成,并使用 ENDF VII.B 数据库进行评估。
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引用次数: 0
Reaction of uranium with poly-hydroxy-aromatic groups on particles through mono- and multi-dentate surface complexes on the basis of pH and redox potential: A modelling approach 根据 pH 值和氧化还原电位,通过单齿和多齿表面络合物使铀与颗粒上的多羟基芳香族基团发生反应:建模方法
IF 3.3 3区 工程技术 Q1 NUCLEAR SCIENCE & TECHNOLOGY Pub Date : 2024-09-05 DOI: 10.1016/j.pnucene.2024.105400
Steven McGowan, Claude Degueldre, Farid Aiouache

The analytical approach that was proposed in our recent paper has been applied to simulate effects of pH and redox potential (E) on the sorption of uranium onto potentially redox active bioorganic model particles in saline or other aquatic environments. Specifically herein, it is applied to the mono- and poly-hydroxy-aromatic (polyphenolic) sites which account for approximately 30% of bioorganic site capacity. The derived expression is aimed to avoid use of the classical approach of sorption, which requires experimental data and empirical models. The expression provides a distribution coefficient (Kd e.g. mL g−1) as function of pH, E and soluble ligand concentration by considering a surface complexation model on mono- or multi-dentate complexation surface sites > Su(OH)c. The application of the model uses correlations between the surface complexation constants and hydrolysis constants, for all potential species and all form of sorption sites. The model was used to quantify the uranium sorption onto hydroxy-benzene, dihydroxy-benzene, and dihydroxy-naphthalene sites with or without carbonates in solution. The latter is the primary interfering reagent in waters that decreases Log Kd. The calculated distribution coefficients were found sensitive to both pH and E and very sensitive to the presence of carbonates. The reduction of uranium U(VI), and its carbonate complexes, to U(IV) during sorption was simulated by decreasing the redox potential. It was found that the transition phase between U(VI) and U(IV) was generally below the redox stability limits of water. However, the reduction of U(VI) to U(IV) was found to be potentially associated with their reaction with the polyphenols, decreasing the redox potential subsequently. The calculated sorption coefficient values were validated using the values reported in literature for the sorption of uranium onto specific adsorbents. The methodology of the simulation is also applicable to the sorption of other redox sensitive elements, and with the addition of a scaling factor, it would allow the predictions of co-complexation phenomena by employing relevant site formulations. The oxidation of mono-hydroxy- benzene in di-hydroxy-benzene enhances the sorption of uranium by a factor 106 which may be applied to its extraction from seawater. XX.

我们在最近的论文中提出的分析方法已被用于模拟 pH 值和氧化还原电位 (E) 对铀在盐碱或其他水生环境中潜在氧化还原活性生物有机模型颗粒上吸附的影响。具体而言,本文将其应用于单羟基和多羟基芳香族(多酚)位点,这些位点约占生物有机位点容量的 30%。推导出的表达式旨在避免使用需要实验数据和经验模型的经典吸附方法。该表达式通过考虑单齿或多齿络合表面位点 > Su(OH)c 的表面络合模型,提供了与 pH 值、E 值和可溶性配体浓度相关的分布系数(Kd,例如 mL g-1)。该模型的应用采用了表面络合常数和水解常数之间的相关性,适用于所有潜在物种和所有形式的吸附位点。该模型用于量化溶液中有无碳酸盐的羟基苯、二羟基苯和二羟基萘吸附位点上的铀。后者是水体中降低对数 Kd 的主要干扰试剂。计算得出的分布系数对 pH 值和 E 值都很敏感,对碳酸盐的存在也非常敏感。通过降低氧化还原电位,模拟了铀 U(VI)及其碳酸盐复合物在吸附过程中还原成铀 U(IV)的过程。研究发现,U(VI) 和 U(IV) 之间的过渡阶段通常低于水的氧化还原稳定性极限。不过,研究发现,U(VI) 还原成 U(IV) 可能与它们与多酚的反应有关,从而降低了氧化还原电位。利用文献中报道的铀在特定吸附剂上的吸附值,对计算得出的吸附系数值进行了验证。该模拟方法也适用于其他氧化还原敏感元素的吸附,如果加上比例因子,就可以通过采用相关的位点配方来预测共络合现象。二羟基苯中单羟基苯的氧化作用增强了铀的吸附能力,系数为 106,可用于从海水中提取铀。XX.
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引用次数: 0
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