Sign in to use this feature.

Years

Between: -

Subjects

remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline
remove_circle_outline

Journals

Article Types

Countries / Regions

Search Results (22)

Search Parameters:
Keywords = Pu(IV)

Order results
Result details
Results per page
Select all
Export citation of selected articles as:
15 pages, 2586 KB  
Article
Enhanced Selective Separation of Pu(IV) and U(VI) Using Novel Diethylene Glycolamide Ligand
by Xiaoyun Guo, Junli Wang, Yao Liu, Haojun Zhao, Hui Wang, Wentao Wang, Baole Li and Taihong Yan
Separations 2025, 12(5), 106; https://doi.org/10.3390/separations12050106 - 23 Apr 2025
Viewed by 574
Abstract
Developing a new efficient separation ligand based on the “CHON” principle to address the limitations of phosphorus containing extractants in nuclear fuel reprocessing can help further simplify the process flow and reduce the amount of secondary waste. Building upon this critical need, a [...] Read more.
Developing a new efficient separation ligand based on the “CHON” principle to address the limitations of phosphorus containing extractants in nuclear fuel reprocessing can help further simplify the process flow and reduce the amount of secondary waste. Building upon this critical need, a novel ligand was developed through a strategic application of the Hard and Soft Acids and Bases (HSAB) theory, integrating a soft donor nitrogen atom into the linear architecture of bis-diglycolamide. This groundbreaking ligand, named N,N′-bis[2-(2-(N,N-dioctylcarbamoyl)ethoxy)ethylacetamido]-N″-diethylenetriamine (TOMDEA-BisDGA), has demonstrated remarkable potential in the extraction of Pu(IV). The study unveils that the ligand demonstrates remarkable selectivity and separation efficiency towards Pu(IV) ions while maintaining an exceptionally low extraction capacity for U(VI) across a wide acidity spectrum of 0.1~6 mol/L. To explain the structure properties of complex formed by the ligand and Pu(IV), a systematic analysis was performed, including slope analysis, proton nuclear magnetic resonance (NMR) titration, and Fourier-transform infrared (FT-IR) spectroscopy. This study explores the coordination and separation behavior of diglycolamide ligands with actinide. This work is expected to provide important information and theoretical bases upon which advanced design and optimization of ligands for high-performance processes for the separation of plutonium might be carried out. Such findings will contribute to the understanding of actinide chemistry and further the design of improved separation methods for nuclear applications. Full article
Show Figures

Figure 1

13 pages, 938 KB  
Article
The Impact of the Dialysis Event Prevention Bundle on the Reduction in Dialysis Event Rate in Patients with Catheters: A Retrospective and Prospective Cohort Study
by Reem Hamed AlHulays, Amany A. Ghazy and Ahmed E. Taha
Diseases 2024, 12(12), 301; https://doi.org/10.3390/diseases12120301 - 24 Nov 2024
Viewed by 2100
Abstract
Background: Dialysis-associated events such as bloodstream infections represent serious complications for hemodialysis patients, with the potential to increase morbidity and mortality. Aims: To assess the impact of implementing a comprehensive bundle of evidence-based practice on reducing dialysis event rates among catheter dialysis patients [...] Read more.
Background: Dialysis-associated events such as bloodstream infections represent serious complications for hemodialysis patients, with the potential to increase morbidity and mortality. Aims: To assess the impact of implementing a comprehensive bundle of evidence-based practice on reducing dialysis event rates among catheter dialysis patients at Prince Mansour Military Hospital Dialysis Center. Participants and Methods: The study enrolled 111 hemodialysis participants. A comprehensive dialysis event prevention bundle consisting of 6 key components was implemented. Results: Implementation of the dialysis event prevention bundle showed a significant decrease in IV antimicrobial start (p = 0.003), positive blood culture (p = 0.039), and inflammation at the vascular access site eliminated (p = 0.004). There was a positive correlation between IV antimicrobial start and both patients’ age (p = 0.005) and the permanent catheter site (p = 0.002). Positive blood culture was significantly correlated with comorbidities (p = 0.000) and patients’ age (p = 0.320). A positive correlation between pus, redness, or increased swelling at the vascular access site with comorbidities (p = 0.034), patients’ age (p = 0.021), and the permanent catheter site (p = 0.002) was observed. Staff compliance with the dialysis event prevention bundle components has improved regarding hemodialysis catheter disconnection, catheter exit site care, and routine disinfection. Conclusions: Implementation of a comprehensive dialysis event prevention bundle can effectively reduce dialysis event rates and enhance patient safety. Full article
Show Figures

Figure 1

14 pages, 2897 KB  
Article
Kinetic Study and Process Optimization of Plutonium Barrier Units for Enhanced Plutonium Stripping in the PUREX Process
by Haowei Zhu, Qi Chen, Chen Zuo, Tianchi Li, Jieqiong Yuan, Ziqian Zhao, Taihong Yan and Weifang Zheng
Separations 2024, 11(9), 278; https://doi.org/10.3390/separations11090278 - 23 Sep 2024
Viewed by 1171
Abstract
In the PUREX (the plutonium uranium reduction extraction) process, a plutonium barrier unit (1BXX) is used to achieve deep plutonium stripping. According to the operating experience of the French reprocessing plant, after the separation of uranium and plutonium in the first cycle (1B [...] Read more.
In the PUREX (the plutonium uranium reduction extraction) process, a plutonium barrier unit (1BXX) is used to achieve deep plutonium stripping. According to the operating experience of the French reprocessing plant, after the separation of uranium and plutonium in the first cycle (1B + 1BXX), the plutonium barrier unit has excellent stripping effect, such that the removal of plutonium from uranium can already be achieved in the first cycle, and the second cycle only needs to focus on the removal of neptunium from uranium in order to obtain a qualified uranium product. In recent decades, China has also been actively conducting research on the plutonium barrier unit process to reduce the plutonium concentration in the primary uranium product in the first cycle to avoid the need to remove neptunium and plutonium at the same time in the second cycle, and to improve the efficiency and feasibility of reprocessing. Due to the lack of design basis for plutonium barriers to achieve deep plutonium stripping at present, this study conducts a basic study on the plutonium barrier unit, aiming to provide data for the optimization of plutonium barriers in the actual reprocessing process at a later date. In this work, a kinetic study on the reduction and stripping of trace plutonium from dibutyl phosphate-containing organic phases was carried out first, and the kinetic equations for the reduction and stripping of Pu(IV) by U(IV) under flow process conditions were obtained. The effects of U(IV) addition on the extraction loss of U(IV) and the concentration distribution of U(IV) at various stages were investigated by process simulation. Additionally, the oxidation of U(IV) under process conditions was investigated to clarify the process chemistry of U(IV) oxidation and to provide a reference for the oxidation consumption of U(IV). Finally, the process parameters of the plutonium barrier unit were preliminarily designed based on the above research. Full article
Show Figures

Figure 1

14 pages, 1599 KB  
Article
In-Advance Prediction of Pressure Ulcers via Deep-Learning-Based Robust Missing Value Imputation on Real-Time Intensive Care Variables
by Minkyu Kim, Tae-Hoon Kim, Dowon Kim, Donghoon Lee, Dohyun Kim, Jeongwon Heo, Seonguk Kang, Taejun Ha, Jinju Kim, Da Hye Moon, Yeonjeong Heo, Woo Jin Kim, Seung-Joon Lee, Yoon Kim, Sang Won Park, Seon-Sook Han and Hyun-Soo Choi
J. Clin. Med. 2024, 13(1), 36; https://doi.org/10.3390/jcm13010036 - 20 Dec 2023
Cited by 6 | Viewed by 2292
Abstract
Pressure ulcers (PUs) are a prevalent skin disease affecting patients with impaired mobility and in high-risk groups. These ulcers increase patients’ suffering, medical expenses, and burden on medical staff. This study introduces a clinical decision support system and verifies it for predicting real-time [...] Read more.
Pressure ulcers (PUs) are a prevalent skin disease affecting patients with impaired mobility and in high-risk groups. These ulcers increase patients’ suffering, medical expenses, and burden on medical staff. This study introduces a clinical decision support system and verifies it for predicting real-time PU occurrences within the intensive care unit (ICU) by using MIMIC-IV and in-house ICU data. We develop various machine learning (ML) and deep learning (DL) models for predicting PU occurrences in real time using the MIMIC-IV and validate using the MIMIC-IV and Kangwon National University Hospital (KNUH) dataset. To address the challenge of missing values in time series, we propose a novel recurrent neural network model, GRU-D++. This model outperformed other experimental models by achieving the area under the receiver operating characteristic curve (AUROC) of 0.945 for the on-time prediction and AUROC of 0.912 for 48h in-advance prediction. Furthermore, in the external validation with the KNUH dataset, the fine-tuned GRU-D++ model demonstrated superior performances, achieving an AUROC of 0.898 for on-time prediction and an AUROC of 0.897 for 48h in-advance prediction. The proposed GRU-D++, designed to consider temporal information and missing values, stands out for its predictive accuracy. Our findings suggest that this model can significantly alleviate the workload of medical staff and prevent the worsening of patient conditions by enabling timely interventions for PUs in the ICU. Full article
(This article belongs to the Section Dermatology)
Show Figures

Figure 1

14 pages, 1957 KB  
Article
The Uptake of Actinides by Hardened Cement Paste in High-Salinity Pore Water
by Janina Stietz, Samer Amayri, Verena Häußler, Raphael Scholze and Tobias Reich
Minerals 2023, 13(11), 1380; https://doi.org/10.3390/min13111380 - 28 Oct 2023
Cited by 2 | Viewed by 1675
Abstract
The interaction of the actinides Pu(III), Am(III), Np(V), Np(VI), and U(VI) with hardened cement paste (HCP) prepared from ordinary Portland cement was investigated by batch experiments in a diluted caprock solution (I = 2.5 M) as a function of the solid-to-liquid (S/L) ratio [...] Read more.
The interaction of the actinides Pu(III), Am(III), Np(V), Np(VI), and U(VI) with hardened cement paste (HCP) prepared from ordinary Portland cement was investigated by batch experiments in a diluted caprock solution (I = 2.5 M) as a function of the solid-to-liquid (S/L) ratio (0.5–20.0 g L−1) and pH (10–13). Independent of the oxidation state of the actinides, strong sorption was observed with Rd values between 104 and 5 × 105 L kg−1. For the hexavalent actinides U(VI) and Np(VI), a decrease in sorption was observed with increasing pH, which could be due to the formation of the AnO2(OH)42− species. CE-ICP-MS measurements of the supernatant solution from the U(VI) batch sorption experiment at pH ≥ 10 indicate that UO2(OH)3 and UO2(OH)42− dominate the speciation. Pu LIII-edge XANES and EXAFS measurements showed oxidation of Pu(III) to Pu(IV) when interacting with HCP. Calcium silicate hydrate (C-S-H) phases effectively immobilize Pu(IV) by incorporating it into the CaO layer. This was observed in a C-S-H sample with C/S = 1.65 and HCP at pH 12.7. Compared to data published in the literature on the retention of actinides on HCP at low ionic strength, the influence of high ionic strength (I = 2.5 M) on the sorption behavior was insignificant. Full article
Show Figures

Figure 1

10 pages, 2258 KB  
Article
Synthesis of Nanocrystalline PuO2 by Hydrothermal and Thermal Decomposition of Pu(IV) Oxalate: A Comparative Study
by Viktoria Baumann, Karin Popa, Olaf Walter, Murielle Rivenet, Gérald Senentz, Bertrand Morel and Rudy J.M. Konings
Nanomaterials 2023, 13(2), 340; https://doi.org/10.3390/nano13020340 - 13 Jan 2023
Cited by 8 | Viewed by 13005
Abstract
In recent years, the hydrothermal conversion of actinide (IV) oxalates into nanometric actinide dioxides (AnO2) has begun to be investigated as an alternative to the widely implemented thermal decomposition method. We present here a comparison between the hydrothermal and [...] Read more.
In recent years, the hydrothermal conversion of actinide (IV) oxalates into nanometric actinide dioxides (AnO2) has begun to be investigated as an alternative to the widely implemented thermal decomposition method. We present here a comparison between the hydrothermal and the conventional thermal decomposition of Pu(IV) oxalate in terms of particle size, morphology and residual carbon content. A parametric study was carried out in order to define the temperature and time applied in the hydrothermal conversion of tetravalent Pu-oxalate into PuO2 and to optimize the reaction conditions. Full article
Show Figures

Figure 1

20 pages, 5186 KB  
Article
Preparation of Graphene Oxide-Maghemite-Chitosan Composites for the Adsorption of Europium Ions from Aqueous Solutions
by Galina Lujanienė, Raman Novikau, Edith Flora Joel, Karolina Karalevičiūtė, Sergej Šemčuk, Kęstutis Mažeika, Martynas Talaikis, Vidas Pakštas, Saulius Tumėnas, Jonas Mažeika and Kęstutis Jokšas
Molecules 2022, 27(22), 8035; https://doi.org/10.3390/molecules27228035 - 19 Nov 2022
Cited by 17 | Viewed by 2933
Abstract
The adsorption of Eu(III) on composites synthesised from graphene oxide (GO), maghemite (MGH), and chitosan (CS) has been studied using different approaches. The physicochemical and morphological characteristics of the composites GO-MGH, GO-CS, GO-MGH-CS I, II, and III were determined by XRD, Mössbauer spectroscopy, [...] Read more.
The adsorption of Eu(III) on composites synthesised from graphene oxide (GO), maghemite (MGH), and chitosan (CS) has been studied using different approaches. The physicochemical and morphological characteristics of the composites GO-MGH, GO-CS, GO-MGH-CS I, II, and III were determined by XRD, Mössbauer spectroscopy, FTIR, Raman spectroscopy, and TEM. According to the results of batch experiments, the maximum experimental adsorption capacity was 52, 54, 25, 103, and 102 mg/g for GO-MGH, GO-CS, GO-MGH-CS I, II, and III, respectively. The data obtained are in better agreement with the Langmuir, pseudo-second-order, and pseudo-first-order models only for GO-MGH. Thus, the adsorption of Eu(III) on the composites was a favourable, monolayer, and occurred at homogeneous sites. The nature of adsorption is chemical and, in the case of GO-MGH, physical. Tests of the composites in natural waters showed a high removal efficiency for Eu(III), Pu(IV), and Am(III), ranging from 74 to 100%. The ANFIS model has quite good predictive ability, as shown by the values for R2, MSE, SSE, and ARE. The GO-MGH-CS composites with the high adsorption capacity could be promising candidates for the removal of Eu(III) and the pre-concentration of Pu(IV) and Am(III) from natural waters. Full article
Show Figures

Figure 1

26 pages, 9359 KB  
Article
Synthesis of Silica-Based Quaternized Adsorption Material and Study on Its Adsorption Behavior for Pu(IV)
by Zheng Wang, Meichen Liu, Ling Wang, Zhiyuan Chang and Huibo Li
Molecules 2022, 27(10), 3110; https://doi.org/10.3390/molecules27103110 - 12 May 2022
Cited by 6 | Viewed by 2214
Abstract
In this research, we explored the synthesis optimization of the silica-based quaternized adsorption material (SG-VTS-VPQ) and its adsorption behavior for Pu(IV). By optimizing the synthesis process, the grafting amount of 4-vinylpyridine reached 1.25 mmol·g−1. According to the analysis of NMR and [...] Read more.
In this research, we explored the synthesis optimization of the silica-based quaternized adsorption material (SG-VTS-VPQ) and its adsorption behavior for Pu(IV). By optimizing the synthesis process, the grafting amount of 4-vinylpyridine reached 1.25 mmol·g−1. According to the analysis of NMR and XPS, the quaternization rate of pyridine groups reached 91.13%. In the adsorption experiments, the thermodynamic experiment results show that the adsorption of Pu(IV) by SG-VTS-VPQ is more in line with the Langmuir adsorption model and the adsorption type is a typical chemical adsorption; the kinetic results show that adsorption process is more in line with the pseudo first-order kinetic model, and the larger specific surface area of SG-VTS-VPQ plays an important role in the adsorption. The results of the adsorption mechanism show that the adsorption of Pu(IV) by SG-VTS-VPQ is mainly complex anion Pu(NO3)62− and Pu(NO3)5. This research provides in-depth and detailed ideas for the surface modification and application of porous silica gel, and at the same time provides a new way to develop the direction of the analysis of pretreatment materials in the spent fuel reprocessing field. Full article
(This article belongs to the Section Analytical Chemistry)
Show Figures

Figure 1

16 pages, 1590 KB  
Article
Chelating Polymers for Targeted Decontamination of Actinides: Application of PEI-MP to Hydroxyapatite-Th(IV)
by Jeanne Fèvre, Elena Leveille, Aurélie Jeanson, Sabine Santucci-Darmanin, Valérie Pierrefite-Carle, Georges F. Carle, Christophe Den Auwer and Christophe Di Giorgio
Int. J. Mol. Sci. 2022, 23(9), 4732; https://doi.org/10.3390/ijms23094732 - 25 Apr 2022
Cited by 6 | Viewed by 3089
Abstract
In case of an incident in the nuclear industry or an act of war or terrorism, the dissemination of plutonium could contaminate the environment and, hence, humans. Human contamination mainly occurs via inhalation and/or wounding (and, less likely, ingestion). In such cases, plutonium, [...] Read more.
In case of an incident in the nuclear industry or an act of war or terrorism, the dissemination of plutonium could contaminate the environment and, hence, humans. Human contamination mainly occurs via inhalation and/or wounding (and, less likely, ingestion). In such cases, plutonium, if soluble, reaches circulation, whereas the poorly soluble fraction (such as small colloids) is trapped in alveolar macrophages or remains at the site of wounding. Once in the blood, the plutonium is delivered to the liver and/or to the bone, particularly into its mineral part, mostly composed of hydroxyapatite. Countermeasures against plutonium exist and consist of intravenous injections or inhalation of diethylenetetraminepentaacetate salts. Their effectiveness is, however, mainly confined to the circulating soluble forms of plutonium. Furthermore, the short bioavailability of diethylenetetraminepentaacetate results in its rapid elimination. To overcome these limitations and to provide a complementary approach to this common therapy, we developed polymeric analogs to indirectly target the problematic retention sites. We present herein a first study regarding the decontamination abilities of polyethyleneimine methylcarboxylate (structural diethylenetetraminepentaacetate polymer analog) and polyethyleneimine methylphosphonate (phosphonate polymeric analog) directed against Th(IV), used here as a Pu(IV) surrogate, which was incorporated into hydroxyapatite used as a bone model. Our results suggest that polyethylenimine methylphosphonate could be a good candidate for powerful bone decontamination action. Full article
Show Figures

Graphical abstract

22 pages, 5529 KB  
Article
A New Uncertainty-Based Control Scheme of the Small Modular Dual Fluid Reactor and Its Optimization
by Chunyu Liu, Run Luo and Rafael Macián-Juan
Energies 2021, 14(20), 6708; https://doi.org/10.3390/en14206708 - 15 Oct 2021
Cited by 7 | Viewed by 2445
Abstract
The small modular dual fluid reactor is a novel variant of the Generation IV molten salt reactor and liquid metal fast reactor. In the primary circuit, molten salt or liquid eutectic metal (U-Pu-Cr) is employed as fuel, and liquid lead works as the [...] Read more.
The small modular dual fluid reactor is a novel variant of the Generation IV molten salt reactor and liquid metal fast reactor. In the primary circuit, molten salt or liquid eutectic metal (U-Pu-Cr) is employed as fuel, and liquid lead works as the coolant in the secondary circuit. To design the control system of such an advanced reactor, the uncertainties of the employed computer model and the physicochemical properties of the materials must be considered. In this paper, a one-dimensional model of a core is established based on the equivalent parameters achieved via the coupled three-dimensional model, taking into account delayed neutron precursor drifting, and a power control system is developed. The performance of the designed controllers is assessed, taking into account the model and property uncertainties. The achieved results show that the designed control system is able to maintain the stability of the system and regulate the power as expected. Among the considered uncertain parameters, the reactivity coefficients of fuel temperature have the largest influence on the performance of the control system. The most optimized configuration of the control system is delivered based on the characteristics of uncertainty propagation by using the particle swarm optimization method. Full article
(This article belongs to the Special Issue Advances in Fluid Power Systems)
Show Figures

Figure 1

27 pages, 12428 KB  
Article
Municipal Solid Waste Thermal Analysis—Pyrolysis Kinetics and Decomposition Reactions
by Ewa Syguła, Kacper Świechowski, Małgorzata Hejna, Ines Kunaszyk and Andrzej Białowiec
Energies 2021, 14(15), 4510; https://doi.org/10.3390/en14154510 - 26 Jul 2021
Cited by 24 | Viewed by 4407
Abstract
In this study, 12 organic waste materials were subjected to TG/DTG thermogravimetric analysis and DSC calorimetric analysis. These analyses provided basic information about thermochemical transformations and degradation rates during organic waste pyrolysis. Organic waste materials were divided into six basic groups as follows: [...] Read more.
In this study, 12 organic waste materials were subjected to TG/DTG thermogravimetric analysis and DSC calorimetric analysis. These analyses provided basic information about thermochemical transformations and degradation rates during organic waste pyrolysis. Organic waste materials were divided into six basic groups as follows: paper, cardboard, textiles, plastics, hygiene waste, and biodegradable waste. For each group, two waste materials were selected to be studied. Research materials were (i) paper (receipts, cotton wool); (ii) cardboard (cardboard, egg carton); (iii) textiles (cotton, leather); (iv) plastics (polyethylene (PET), polyurethane (PU)); (v) hygiene waste (diapers, leno); and (vi) biodegradable waste (chicken meat, potato peel). Waste materials were chosen to represent the most abundant waste that can be found in the municipal solid waste stream. Based on TG results, kinetic parameters according to the Coats–Redfern method were determined. The pyrolysis activation energy was the highest for cotton, 134.5 kJ × (mol∙K)−1, and the lowest for leather, 25.2 kJ × (mol∙K)−1. The DSC analysis showed that a number of transformations occurred during pyrolysis for each material. For each transformation, the normalized energy required for transformation, or released during transformation, was determined, and then summarized to present the energy balance. The study found that the energy balance was negative for only three waste materials—PET (−220.1 J × g−1), leather (−66.8 J × g−1), and chicken meat (−130.3 J × g−1)—whereas the highest positive balance value was found for potato peelings (367.8 J × g−1). The obtained results may be applied for the modelling of energy and mass balance of municipal solid waste pyrolysis. Full article
(This article belongs to the Special Issue Carbonization of Biomass for Energy Production)
Show Figures

Figure 1

14 pages, 12500 KB  
Tutorial
Infections of Deep Hand and Wrist Compartments
by Konstantinos N. Malizos, Zoe K. Papadopoulou, Anna N. Ziogkou, Nikolaos Rigopoulos, Efstratios D. Athanaselis, Socrates E. Varitimidis and Zoe C. Dailiana
Microorganisms 2020, 8(6), 838; https://doi.org/10.3390/microorganisms8060838 - 3 Jun 2020
Cited by 14 | Viewed by 16376
Abstract
The human hand is the most exposed part of the body to highest risk for injuries, loss of the skin integrity, and to the inoculation of bacteria, most commonly Staphylococcus aureus, Streptococcus β-haemolytic, and gram-negative. In case of an infection, the [...] Read more.
The human hand is the most exposed part of the body to highest risk for injuries, loss of the skin integrity, and to the inoculation of bacteria, most commonly Staphylococcus aureus, Streptococcus β-haemolytic, and gram-negative. In case of an infection, the mobile anatomical structures and the synovial membranes in close proximity to each other may spread the pus towards deep spaces and compartments. Mild early infections without an abscess formation may respond to antibiotics, but at more advanced stage, erythema, swelling, stiffness, and severe pain may ensue. Abscess formation will cause debilitating pain, fever, systemic symptoms, and even sepsis. Necrotizing infections may threaten not only the limb, but also patient’s life. Therefore, an initially “trivial” hand injury should never be neglected, as it might turn into a deep space infection, which must be treated immediately with drainage, wound debridement, and i.v. antibiotics. Delay in diagnosis and inadequate initial management might rapidly lead to abscess formation, destruction of the gliding surfaces and the normal anatomy, and irreparable functional deterioration. Full article
(This article belongs to the Section Public Health Microbiology)
Show Figures

Figure 1

50 pages, 534 KB  
Article
Comprehensive Second-Order Adjoint Sensitivity Analysis Methodology (2nd-ASAM) Applied to a Subcritical Experimental Reactor Physics Benchmark: V. Computation of Mixed 2nd-Order Sensitivities Involving Isotopic Number Densities
by Ruixian Fang and Dan G. Cacuci
Energies 2020, 13(10), 2580; https://doi.org/10.3390/en13102580 - 19 May 2020
Cited by 16 | Viewed by 2041
Abstract
This work applies the Second-Order Adjoint Sensitivity Analysis Methodology (2nd-ASAM) to compute the mixed 2nd-order sensitivities of a polyethylene-reflected plutonium (PERP) benchmark’s leakage response with respect to the benchmark’s imprecisely known isotopic number densities and the other benchmark imprecisely known parameters, including: (i) [...] Read more.
This work applies the Second-Order Adjoint Sensitivity Analysis Methodology (2nd-ASAM) to compute the mixed 2nd-order sensitivities of a polyethylene-reflected plutonium (PERP) benchmark’s leakage response with respect to the benchmark’s imprecisely known isotopic number densities and the other benchmark imprecisely known parameters, including: (i) the 6 × 180 mixed 2nd-order sensitivities involving the total microscopic cross sections; (ii) the 6 × 21,600 mixed 2nd-order sensitivities involving the scattering microscopic cross sections; (iii) the 6 × 60 mixed 2nd-order sensitivities involving the fission microscopic cross sections; and (iv) the 6 × 60 mixed 2nd-order sensitivities involving the average number of neutrons produced per fission. It is shown that many of these mixed 2nd-order sensitivities involving the isotopic number densities have very large values. Most of the large sensitivities involve the isotopic number density of 239Pu, and the microscopic total, scattering or fission cross sections for the 12th or 30th energy groups of 239Pu or 1H, respectively. The 2nd-order mixed sensitivity of the PERP leakage response with respect to the isotopic number density of 239Pu and the microscopic total cross section for the 30th energy group of 1H is the largest of the above mentioned sensitivities, attaining the value −94.91. Full article
13 pages, 2394 KB  
Article
First-Principles Study of Nitrogen Adsorption and Dissociation on PuH2 (111) Surface
by Changshui Wang, Kai Zhang, Peng Song, Xiaofei Hu, Jinglin Mu, Zhichao Miao, Jin Zhou and Hui He
Molecules 2020, 25(8), 1891; https://doi.org/10.3390/molecules25081891 - 19 Apr 2020
Cited by 5 | Viewed by 3753
Abstract
Plutonium mononitride is one of the main fuels for Generation IV reactors and can be prepared from nitrogenation of plutonium hydride. We investigated the adsorption and dissociation of nitrogen on PuH2 (111) surface to elaborate the initial stage of nitrogenation. The adsorption [...] Read more.
Plutonium mononitride is one of the main fuels for Generation IV reactors and can be prepared from nitrogenation of plutonium hydride. We investigated the adsorption and dissociation of nitrogen on PuH2 (111) surface to elaborate the initial stage of nitrogenation. The adsorption energies varied greatly with respect to the adsorption sites and orientations of the adsorbed molecule. The nitrogen exhibited preferential adsorption above the ccp site, where the molecular nitrogen was nearly parallel to the PuH2 surface and pointed to the nearest Pu atom. The orbital hybridization and the electrostatic attraction between the Pu and N weakened the N-N bond in the adsorbed molecule. The mechanism of the dissociation process was investigated within transition state theory, and the analysis of the activation barrier indicated that dissociation of nitrogen is not the rate-determining step of nitrogenation. These findings can contribute to a better understanding of the nuclear fuel cycle. Full article
(This article belongs to the Special Issue Theoretical Inorganic Chemistry)
Show Figures

Figure 1

8 pages, 1057 KB  
Article
Prediction of Binding Stability of Pu(IV) and PuO2(VI) by Nitrogen Tridentate Ligands in Aqueous Solution
by Keunhong Jeong, Hye Jin Jeong, Seung Min Woo and Sungchul Bae
Int. J. Mol. Sci. 2020, 21(8), 2791; https://doi.org/10.3390/ijms21082791 - 17 Apr 2020
Cited by 7 | Viewed by 3158
Abstract
Plutonium has potential applications in energy production in well-controlled nuclear reactors. Since nuclear power plants have great merit as environmentally friendly energy sources with a recyclable system, a recycling system for extracting Pu from spent fuels using suitable extractants has been proposed. Pu [...] Read more.
Plutonium has potential applications in energy production in well-controlled nuclear reactors. Since nuclear power plants have great merit as environmentally friendly energy sources with a recyclable system, a recycling system for extracting Pu from spent fuels using suitable extractants has been proposed. Pu leakage is a potential environmental hazard, hence the need for chemical sensor development. Both extractants and chemical sensors involve metal–ligand interactions and to develop efficient extractants and chemical sensors, structural information about Pu ligands must be obtained by quantum calculations. Herein, six representative nitrogen tridentate ligands were introduced, and their binding stabilities were evaluated. The tridentate L6, which contains tri-pyridine chelate with benzene connectors, showed the highest binding energies for Pu(IV) and PuO2(VI) in water. Analysis based on the quantum theory of atoms in molecular analysis, including natural population analysis and electron density studies, provided insight into the bonding characteristics for each structure. We propose that differences in ionic bonding characteristics account for the Pu-ligand stability differences. These results form a basis for designing novel extractants and organic Pu sensors. Full article
Show Figures

Graphical abstract

Back to TopTop