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At least 883 records · Page 49

Using Satellite and ARM Observations to Evaluate Cold Air Outbreak Cloud Transitions in E3SM Global Storm‐Resolving Simulations

Abstract This study examines marine boundary layer cloud regime transition during a cold air outbreak (CAO) over the Norwegian Sea, simulated by a global storm‐resolving model (GSRM) known as the Simple Cloud‐Resolving Energy Exascale Earth System Model Atmosphere Model (SCREAM). By selecting observational references based on a combination of large‐scale conditions rather than strict time‐matched comparisons, this study finds that SCREAM qualitatively captures the CAO cloud transition, including boundary layer growth, cloud mesoscale structure, and phase partitioning. SCREAM also accurately locates the greatest ice and liquid in the mesoscale updrafts, however, underestimates supercooled liquid water in cumulus clouds. The model evaluation approach adopted by this study takes advantages of the existing computational‐expensive global simulations of GSRM and the available observations to understand model performance and can be applied to assessments of other cloud regimes in different regions. Such practice provides valuable guidance on the future effort to correct and improve biased model behaviors.

54 ENVIRONMENTAL SCIENCES↗

NRAP-Open-IAM Analytical Reservoir Model: Development and Testing

Geological carbon sequestration (GCS) is a key technology for reducing global carbon dioxide (CO 2 ) emissions. Over the last decade, the U.S. Department of Energy has invested in understanding the science base, developing practical implementation methods, and demonstrating secure GCS technologies to mitigate the environmental impacts associated with the atmospheric release of CO 2 . As part of the National Risk Assessment Partnership, a systems-level risk assessment tool, called the NRAP-Open-IAM, has been developed to conduct risk assessment and enable safe operations at a GCS site. The current NRAP-Open-IAM contains a simple reservoir model component that calculates the evolution of CO 2 saturation and fluid pressure in a storage reservoir during CO 2 injection operations. This report presents the development and testing of a new analytical reservoir reduced-order model (ROM), which is extended from an existing semi-analytical model for estimation of CO 2 and brine leakage along legacy wells, and enhances the capability of the NRAP-Open-IAM to simulate more types of reservoir conditions. The developed model is validated against three reference studies, and the results indicate that the new ROM predicts the behavior of the two-phase fluids (brine and injected CO 2 ) well and is applicable to different reservoir simulation boundary conditions (i.e., constant pressure boundary and infinite-acting boundary) without a priori user specification of the boundary type. Sensitivity analysis for a set of model parameters is performed using 4,000 synthetic cases prepared via a fully automated process and using machine-learning-based feature selection. The stochastic analysis identifies gravitational number (i.e., ratio of gravitational forces to viscous force) and distance between the injection well and observation location as the most impactful parameters for matching the pressure and CO 2 saturation, respectively, between the numerical simulations and the ROM. This report details the possible ROM uncertainties and serves as a guide for users to understand the use and limitations of this ROM. The code implementation of the model will be released as a module within the NRAP-Open-IAM.

54 ENVIRONMENTAL SCIENCES↗

Machine learning models for rat multigeneration reproductive toxicity prediction

Reproductive toxicity is one of the prominent endpoints in the risk assessment of environmental and industrial chemicals. Due to the complexity of the reproductive system, traditional reproductive toxicity testing in animals, especially guideline multigeneration reproductive toxicity studies, take a long time and are expensive. Therefore, machine learning, as a promising alternative approach, should be considered when evaluating the reproductive toxicity of chemicals. We curated rat multigeneration reproductive toxicity testing data of 275 chemicals from ToxRefDB (Toxicity Reference Database) and developed predictive models using seven machine learning algorithms (decision tree, decision forest, random forest, k-nearest neighbors, support vector machine, linear discriminant analysis, and logistic regression). A consensus model was built based on the seven individual models. An external validation set was curated from the COSMOS database and the literature. The performances of individual and consensus models were evaluated using 500 iterations of 5-fold cross-validations and the external validation data set. The balanced accuracy of the models ranged from 58% to 65% in the 5-fold cross-validations and 45%–61% in the external validations. Prediction confidence analysis was conducted to provide additional information for more appropriate applications of the developed models. The impact of our findings is in increasing confidence in machine learning models. We demonstrate the importance of using consensus models for harnessing the benefits of multiple machine learning models (i.e., using redundant systems to check validity of outcomes). While we continue to build upon the models to better characterize weak toxicants, there is current utility in saving resources by being able to screen out strong reproductive toxicants before investing in vivo testing. The modeling approach (machine learning models) is offered for assessing the rat multigeneration reproductive toxicity of chemicals. Our results suggest that machine learning may be a promising alternative approach to evaluate the potential reproductive toxicity of chemicals.

consensus model↗

Functional Principal Component Analysis of Radio–Optical Reference Frame Tie

The Gaia optical reference frame is intrinsically undefined with respect to global orientation and spin, so it needs to be anchored in the radio-based International Celestial Reference Frame (ICRF) to provide a referenced and quasi-inertial celestial coordinate system. The link between the two fundamental frames is realized through two samples of distant extragalactic sources, mostly active galactic nuclei and quasars, but only the smaller sample of radio-loud ICRF sources with optical counterparts is available to determine the mutual orientation. The robustness of this link can be mathematically formulated in the framework of functional principal component analysis using a set of vector spherical harmonics to represent the differences in celestial positions of the common objects. The weakest eigenvectors are computed, which describe the greatest deficiency of the link. The deficient or poorly determined terms are specific vector fields on the sphere that carry the largest errors of absolute astrometry using Gaia in reference to the ICRF. This analysis provides guidelines for the future development of the ICRF maximizing the accuracy of the link over the entire celestial sphere. A measure of the robustness of a least-squares solution, which can be applied to any linear model fitting problem, is introduced to help discriminate between reference frame tie models of different degrees.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the probabilistic structure of water age: Probabilistic Water Age

We report the age distribution of water in hydrologic systems has received renewed interest recently, especially in relation to watershed response to rainfall inputs. The purpose of this contribution is first to draw attention to existing theories of age distributions in population dynamics, fluid mechanics and stochastic groundwater, and in particular to the McKendrick-von Foerster equation and its generalizations and solutions. A second and more important goal is to clarify that, when hydrologic fluxes are modeled by means of time-varying stochastic processes, the age distributions must themselves be treated as random functions. Once their probabilistic structure is obtained, it can be used to characterize the variability of age distributions in real systems and thus help quantify the inherent uncertainty in the field determination of water age. Finally, we illustrate these concepts with reference to a stochastic storage model, which has been used as a minimalist model of soil moisture and streamflow dynamics.

54 ENVIRONMENTAL SCIENCES↗

Financing Solar PV at Government Sites with PPAs and Public Debt (Brochure)

Historically, state and local governmental agencies have employed one of two models to deploy solar photovoltaic (PV) projects: (1) self-ownership (financed through a variety of means) or (2) third-party ownership through a power purchase agreement (PPA). Morris County, New Jersey, administrators recently pioneered a way to combine many of the benefits of self-ownership and third-party PPAsthrough a bond-PPA hybrid, frequently referred to as the Morris Model. At the request of the Department of Energy's Solar Market Transformation group, NREL examined the hybrid model. This fact sheet describes how the hybrid model works, assesses the model's relative advantages and challenges as compared to self-ownership and the third-party PPA model, provides a quick guide to projectimplementation, and assesses the replicability of the model in other jurisdictions across the United States.

14 SOLAR ENERGY↗

Financing Solar PV at Government Sites with PPAs and Public Debt (Brochure)

Historically, state and local governmental agencies have employed one of two models to deploy solar photovoltaic (PV) projects: (1) self-ownership (financed through a variety of means) or (2) third-party ownership through a power purchase agreement (PPA). Morris County, New Jersey, administrators recently pioneered a way to combine many of the benefits of self-ownership and third-party PPAsthrough a bond-PPA hybrid, frequently referred to as the Morris Model. At the request of the Department of Energy?s Solar Market Transformation group, NREL examined the hybrid model. This fact sheet describes how the hybrid model works, assesses the model?s relative advantages and challenges as compared to self-ownership and the third-party PPA model, provides a quick guide to projectimplementation, and assesses the replicability of the model in other jurisdictions across the United States.

14 SOLAR ENERGY↗

Risks to Ecological Receptors Posed by Contaminants of Potential Concern in the Lower Three Runs Cooling Ponds and Canals

The upper portion of Lower Three Runs includes several ponds, reservoirs, and canals that were formerly used as a cooling system for nuclear production reactors. This area was divided into nine exposure areas (EAs) for the assessment of environmental contamination resulting from past reactor operations and other industrial processes. A tiered screening process identified several contaminants of potential concern including aluminum, cyanide, lead, manganese, mercury, DDD, DDE, and DDT. Risks posed by these contaminants to ecological receptors (river otter, belted kingfisher, raccoon, and blue heron) were assessed using contaminant exposure models that estimated contaminant intake resulting from ingestion of food, water, and sediment/ soil and compared these intakes with toxicity reference values (TRVs). The contaminant exposure models showed that the TRVs were not exceeded in the otter model, exceeded by aluminum in EA 7 (Pond 2 and associated canals) in the raccoon model, and exceeded by mercury in EAs 2, 3 (Pond B), 6 (Par Pond), and 8 (Ponds 4 and 5 and Canal to Pond C) in both the kingfisher and blue heron models. Hazard quotients (total exposure dose divided by the TRV) were 2.8 for aluminum and 1.7- 3.6 for mercury. The primary route of exposure for aluminum was the ingestion of soil, and the primary route of exposure for mercury was the ingestion of mercury contaminated fish. Elevated levels of mercury in fish were at least partly the result of the aerial deposition of mercury onto Lower Three Runs and its watershed. The atmospheric deposition of mercury creates pervasive contamination in fish throughout the Savannah River basin. Another possible source of mercury was the discharge of mercury contaminated Savannah River water into the Lower Three Runs cooling ponds and canals during previous years of reactor operation. This contamination originated from industries located upstream of the SRS. The aluminum exceedance for the raccoon was likely the result of naturally high aluminum levels in SRS soils rather than SRS operations. Aluminum exceedances have previously been observed in relatively undisturbed background locations as well as areas affected by SRS operations. Aluminum exceedances are more likely with the raccoon than the other receptors because it consumes more soil as a result of its feeding habits. Sensitivity analysis showed that model uncertainty can be reduced by adequate sampling of key variables (e.g., fish and sediments). Although sediment samples were collected from all EAs, fish samples were not collected from three EAs and some analytes (pesticides and cyanide) were not measured in fish. Water-to-fish concentration ratios were used to estimate contaminant levels in fish when direct measurements from fish were unavailable; however, such estimates are potentially less accurate than direct measurements.

54 ENVIRONMENTAL SCIENCES↗

Model ages of three uranium metal CRMs and implications for radiochronometry data interpretation

In this study, we report 230 Th/ 234 U and 231 Pa/ 235 U model ages in three uranium metal certified reference materials with distinct production histories and isotopic compositions ranging from depleted to highly enriched (CRMs 112-A, 115, and 116-A). Here, our results provide the first model age values for these materials using multiple radiochronometers, which can be used as reference values for quality control of radiochronometry measurements performed during nuclear forensic investigations. Furthermore, we evaluate the model ages in the context of available production records for the materials, which provides insight into the processes that may impact radiochronometry systems during uranium metal production.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Application of a spring-dashpot system to clinical lung tumor motion data

Purpose: The treatment efficacy of radiation therapy for lung tumors can be increased by compensating for breath-induced tumor motion. In this study, we quantitatively examine a mathematical model of pseudomechanical linkages between an external surrogate signal and lung tumor motion. Methods: A spring-dashpot system based on the Voigt model was developed to model the correlation between abdominal respiratory motion and tumor motion during lung radiotherapy. The model was applied to clinical data obtained from 52 treatments ('beams') from 10 patients, treated on the Mitsubishi Real-Time Radiation Therapy system, Sapporo, Japan. In Stage 1, model parameters were optimized for individual patients and beams to determine reference values and to investigate how well the model can describe the data. In Stage 2, for each patient the optimal parameters determined for a single beam were applied to data from other beams to investigate whether a beam-specific set of model parameters is sufficient to model tumor motion over a course of treatment. Results: In Stage 1, the baseline root mean square (RMS) residual error for all individually optimized beam data was 0.90 {+-} 0.40 mm (mean {+-} 1 standard deviation). In Stage 2, patient-specific model parameters based on a single beam were found to model the tumor position closely, even for irregular beam data, with a mean increase with respect to Stage 1 values in RMS error of 0.37 mm. On average, the obtained model output for the tumor position was 95% of the time within an absolute bound of 2.0 and 2.6 mm in Stages 1 and 2, respectively. The model was capable of dealing with baseline, amplitude and frequency variations of the input data, as well as phase shifts between the input abdominal and output tumor signals. Conclusions: These results indicate that it may be feasible to collect patient-specific model parameters during or prior to the first treatment, and then retain these for the rest of the treatment period. The model has potential for clinical application during radiotherapy treatment of lung tumors.

60 APPLIED LIFE SCIENCES↗

SDU 6 Modeling Study to Support Design Development

In response to Technical Task Request (TTR) HLW-SSF-TTR-2012-0017 (1), SRNL performed modeling studies to evaluate alternative design features for the 32 million gallon Saltstone Disposal Unit (SDU) referred to as SDU 6. This initial modeling study was intended to assess the performance of major components of the structure that are most significant to the PA. Information provided by the modeling will support the development of a SDU 6 Preliminary Design Model and Recommendation Report to be written by SRR Closure and Waste Disposal Authority. Key inputs and assumptions for the modeling were provided to SRNL in SRR-SPT-2011-00113 (2). A table reiterates the base case and four sensitivity case studies requested in this reference. In general, as shown in Table 4, when compared to Vault 2 Case A, the Base Case SDU 6 design produced higher peak fluxes to the water table during the 10,000 year period of analysis but lower peak fluxes within a 15,000 to 20,000 time frame. SDU 6 will contain approximately ten times the inventory of a single Vault 2 and the SDU 6 footprint is comparable to that of a group of four Vault 2 disposal units. Therefore, the radionuclide flux from SDU 6 and that from a single Vault 2 are not directly comparable. A more direct comparison would be to compare the maximum dose obtained at the 100 m boundary from the seven SDU's that will replace the 64 FDC's analyzed in the 2009 PA. This analysis will be performed in the next set of calculations planned for SDU design evaluation. Aquifer transport and dose calculations were not intended to be part of this initial scoping study. However, results from this study do indicate that replacement of the FDC design with SDU would not yield significantly higher peak doses. If the thickness of the SDU 6 floor is increased, peak doses would not occur during the 10,000 year period of analysis.

54 ENVIRONMENTAL SCIENCES↗

A multifidelity method for a nonlocal diffusion model

Nonlocal models feature a finite length scale, referred to as the horizon, such that points separated by a distance smaller than the horizon interact with each other. Such models have proven to be useful in a variety of settings. However, due to the reduced sparsity of discretizations, they are also generally computationally more expensive compared to their local differential equation counterparts. In this work, we introduce a multifidelity Monte Carlo method that combines the high-fidelity nonlocal model of interest with surrogate models that use coarser grids and/or smaller horizons and thus have lower fidelities and lower costs. Using the multifidelity method, the overall computational cost of uncertainty quantification is reduced without compromising accuracy. It is shown for a one-dimensional nonlocal diffusion example that speedups of up to two orders of magnitude can be achieved using the multifidelity method to estimate the expectation of an output of interest.

97 MATHEMATICS AND COMPUTING↗

Investigation of assumptions and approximations in the virtual fields method for a viscoplastic material model

The Virtual Fields Method (VFM) is an inverse technique used for parameter estimation and calibration of constitutive models. Many assumptions and approximations—such as plane stress, incompressible plasticity, and spatial and temporal derivative calculations—are required to use VFM with full-field deformation data, for example, from Digital Image Correlation (DIC). Here, this work presents a comprehensive discussion of the effects of these assumptions and approximations on parameters identified by VFM for a viscoplastic material model for 304L stainless steel. We generated synthetic data from a Finite-Element Analysis (FEA) in order to have a reference solution with a known material model and known model parameters, and we investigated four cases in which successively more assumptions and approximations were included in the data. We found that VFM is tolerant to small deviations from the plane stress condition in a small region of the sample, and that the incompressible plasticity assumption can be used to estimate thickness changes with little error. A local polynomial fit to the displacement data was successfully employed to compute the spatial displacement gradients. The choice of temporal derivative approximation (i.e., backwards difference versus central difference) was found to have a significant influence on the computed rate of deformation and on the VFM results for the rate-dependent model used in this work. Finally, the noise introduced into the displacement data from a stereo-DIC simulator was found to have negligible influence on the VFM results. Evaluating the effects of assumptions and approximations using synthetic data is a critical first step for verifying and validating VFM for specific applications. Finally, the results of this work provide the foundation for confidently using VFM for experimental data.

304L stainless steel↗

The Effect of Protoplanetary Disk Cooling Times on the Formation of Gas Giant Planets by Gravitational Instability

Observational evidence exists for the formation of gas giant planets on wide orbits around young stars by disk gravitational instability, but the roles of disk instability and core accretion for forming gas giants on shorter period orbits are less clear. The controversy extends to population synthesis models of exoplanet demographics and to hydrodynamical models of the fragmentation process. The latter refers largely to the handling of radiative transfer in three-dimensional (3D) hydrodynamical models, which controls heating and cooling processes in gravitationally unstable disks, and hence dense clump formation. A suite of models using the β cooling approximation is presented here. The initial disks have masses of 0.091 M {sub ⊙} and extend from 4 to 20 au around a 1 M {sub ⊙} protostar. The initial minimum Toomre Qi values range from 1.3 to 2.7, while β ranges from 1 to 100. We show that the choice of Q {sub i} is equal in importance to the β value assumed: high Q{sub i} disks can be stable for small β , when the initial disk temperature is taken as a lower bound, while low Q{sub i} disks can fragment for high β . These results imply that the evolution of disks toward low Q{sub i} must be taken into account in assessing disk fragmentation possibilities, at least in the inner disk, i.e., inside about 20 au. The models suggest that if low Q{sub i} disks can form, there should be an as yet largely undetected population of gas giants orbiting G dwarfs between about 6 au and 16 au.

79 ASTRONOMY AND ASTROPHYSICS↗

Multispecies Diffusion Capability For The AMP Nuclear Fuel Performance Code (LANL Milestone M31MS060301 Final Report)

This work addresses only diffusion. The contact solver in AMP was not sufficiently developed this year to attempt treatment of species contact. A cylindrical tensor diffusion coefficient model was added to the AMP code, with the KHHS model [1] implemented into the AMP material library as a specific example. A cylindrical tensor diffusion operator manufactured solution verification example was coded. Before meeting the full text of the milestone task, it remains to: (1) code and run a cylindrical tensor diffusion solver manufactured solution (2) code and run the validation example of [1] (3) document results. These are dependent on developing new capabilities for the AMP code requiring close collaboration with the AMP team at ORNL. The model implemented provides a good intermediate first step toward a general multi-species solver. The multi-species capability of the AMP nuclear fuel code [2] is intended to allow the modeling of radiation-driven redistribution of various elements through solid metal nuclear reactor fuels. The initial model AMP provides for U-Pu-Zr fuels is based on the analysis of the Integral Fast Reactor (IFR) fuel development program experiment X419 post-irradiation data described in [1], referred to here as the KHHS model. This model may be specific to that experiment, but it was thought to provide a good start for the AMP code, because it (1) is formulated at the engineering scale, (2) decouples the species from each other, (3) predetermines the phase boundaries so that reference to a phase diagram is not needed, and (4) one of the authors (Hayes) was the NEAMS Fuels IPSC manager for FY11. The KHHS model is formulated for radial fluxes as little axial redistribution is seen experimentally. As U-Pu-Zr fuel is irradiated, the constituents migrate to form three annular regions. The center region is Zr-enriched and U-depleted, the middle region is Zr-depleted and U-enriched, and the outer region is Zr-enriched and U-depleted. The Pu concentration stays roughly constant throughout with slight enrichment in the center and depletion near the surface. Pu acts as a solvent for the mixture. The experiment was only run to 1.9% burnup, so the model is not at this time applicable to the high-burnup scenarios that the AMP code is intended to eventually model.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A Poromechanical Framework for Internal Interactions Induced by Solid Inclusions

The framework of poromechanics is generalized to simulate the multiscale behavior of porous media subjected to internal loadings stemming from the growth of solid inclusions. This generalization is designed to enable the study of anisotropic internal stress generation from solid growth within the pores, while recovering isotropic fluid-induced loading as a particular case. For this purpose, a mathematical strategy to define constitutive tensors in a thermodynamically consistent form is proposed, thus offering new opportunities for determining the poromechanical properties of a porous solid through advanced experimentation or micromechanical models. The framework is specialized by means of established elastic solutions for single pore–matrix interaction, as well as through homogenization schemes considering the interaction among congruent pores. In particular, the second Eshelby solution and the Tanaka–Mori–Benveniste homogenization scheme are used to derive a microporoelastic model. At an elemental scale, the model is tested under mixed control conditions by replicating different scenarios of geomaterial testing. In addition, the model characteristics are outlined with reference to inelastic microscopic loadings replicating chemo-mechanical forcing, such as expansive crystal formation. Through a series of parametric analyses, it is shown that the microstructure of the pores significantly influences the properties of porous media. Most notably, it is shown that the effects of a solid forming within the pores depend in a highly nonlinear fashion on the constitutive characteristics of the inhomogeneities and can therefore not be readily quantified or predicted without models capturing the diverse multiscale interactions among pores, inhomogeneities, and matrix.

chemomechanics↗

On multichannel film dosimetry with channel-independent perturbations

Purpose: Different multichannel methods for film dosimetry have been proposed in the literature. Two of them are the weighted mean method and the method put forth byMicke et al. [“Multichannel film dosimetry with nonuniformity correction,” Med. Phys. 38, 2523–2534 (2011)] and Mayer et al. [“Enhanced dosimetry procedures and assessment for EBT2 radiochromic film,” Med. Phys. 39, 2147–2155 (2012)]. The purpose of this work was to compare their results and to develop a generalized channel-independent perturbations framework in which both methods enter as special cases. Methods: Four models of channel-independent perturbations were compared: weighted mean, Micke–Mayer method, uniform distribution, and truncated normal distribution. A closed-form formula to calculate film doses and the associated type B uncertainty for all four models was deduced. To evaluate the models, film dose distributions were compared with planned and measured dose distributions. At the same time, several elements of the dosimetry process were compared: film type EBT2 versus EBT3, different waiting-time windows, reflection mode versus transmission mode scanning, and planned versus measured dose distribution for film calibration and for γ-index analysis. The methods and the models described in this study are publicly accessible through IRISEU. Alpha 1.1 ( http://www.iriseu.com ). IRISEU. is a cloud computing web application for calibration and dosimetry of radiochromic films. Results: The truncated normal distribution model provided the best agreement between film and reference doses, both for calibration and γ-index verification, and proved itself superior to both the weighted mean model, which neglects correlations between the channels, and the Micke–Mayer model, whose accuracy depends on the properties of the sensitometric curves. With respect to the selection of dosimetry protocol, no significant differences were found between transmission and reflection mode scanning, between 75 ± 5 min and 20 ± 1 h waiting-time windows or between employing EBT2 or EBT3 films. Significantly better results were obtained when a measured dose distribution was used instead of a planned one as reference for the calibration, and when a planned dose distribution was used instead of a measured one as evaluation for the γ-analysis. Conclusions: The truncated normal distribution model of channel-independent perturbations was found superior to the other three models under comparison and the authors propose its use for multichannel dosimetry.

61 RADIATION PROTECTION AND DOSIMETRY↗

Two-Step Procedure for Liquid-Salt-Cooled-Reactor Analysis

Here, this paper presents the development of a lattice physics–to–core simulator two-step procedure for the rapid analysis of the Advanced High Temperature Reactor (AHTR). Lattice physics, reflector, and control blade models were developed from which cross-section libraries could be generated for a nodal core simulator. Few-group structures for the core simulator were also generated to account for the neutronic characteristics of AHTR. After developing the AHTR two-step procedure, cross-section libraries were generated using the SERPENT continuous-energy Monte Carlo code. These libraries were then used in the core simulator NESTLE to perform full-core calculations, which were in turn benchmarked against reference SERPENT full-core models. Benchmarking results showed reasonable accuracy of the developed two-step procedure but revealed an inherent inadequacy in the one-dimensional radial reflector model and showed a likely need for a greater number of energy groups than were used in this study.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗