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DOE OSTI2019

Particle Loading Dynamics of SRNL Electrostatic Particle Collectors - 19398

The Department of Energy is interested in decontamination methods and tools for the removal of airborne radioactive particulate from facilities prior to decommissioning. Electrostatic particle collectors (EPCs) have historically been used industrially to scrub particles from air streams for large scale operations, and Savannah River National Laboratory (SRNL) researchers have expanded on the fundamental collection capabilities of EPCs to develop unique samplers focused on particulate effluent collection. One distinct advantage of an electrostatic particle collection over filtration or inertial impaction-based methods is the low pressure drop associated with prolonged use of EPCs. Electrostatic particle collectors previously developed by SRNL have proven effective in the collection of atmospheric aerosols in multiple field trials, and their applicability as a decontamination method for airborne particulates. Initial experiments using aerosolized NaCl were performed to determine EPC collection efficiencies, the times required to achieve a desired particle loading, and the size distribution of collected particulates. The amount of NaCl collected on Si substrates was found to increase linearly with time (∼ 2 mg per hour) and showed little sign of change after 24 hours of collection. Experiments showed that NaCl, or a similar aerosol, would likely continue to collect unperturbed until physical limitations within the EPC are reached. Collection efficiencies (i.e., the number of particles collected vs. the number of particles entering the EPC) were calculated independently using an assessment scheme based on Particle Depletion Dynamics (PDD) and by Computer Controlled Scanning Electron Microscope (CCSEM) analysis of collection substrates for a range of particle sizes. For the ACE 2.0 with a corona voltage of 15 kV, collection efficiencies were determined using PDD to be 54, 29, and 13% for the flow rates 100, 300, and 490 L/min respectively. While CCSEM data suggests a very high collection efficiency for the MiniACE, the static sampling rate of 28.1 L/min (1 ft{sup 3}/min) was found to be too low volume for PDD to provide statistically meaningful data. Number density maps of NaCl particles detected via CCSEM revealed that particles are preferentially collected near the EPC inlet (i.e., opposite the direction of airflow) when using slower flow rates. Particles collected using higher flow rates (e.g., 300 and 490 L/min) were collected more evenly across the substrate. When segregated by size, smaller (e.g., 200-500 nm) particles are collected evenly across the collection substrates. As particle sizes increase they are collected preferentially near the EPC inlet, but not in sufficient quantity to obstruct airflow and hinder long-term operations. Subsequent deployment of the SRNL developed system into plutonium-238 contaminated hot cells will be performed at Savannah River Site Building 235-F. Presented in this work are the testing and considerations utilized by SRNL to show this technique as a viable means of rapidly decontaminating airborne contaminated areas. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2026

ORCHA: A performance portability system for extreme heterogeneity

Heterogeneity is the prevalent trend in the rapidly evolving high-performance computing (HPC) landscape in both hardware and application software. The diversity in hardware platforms, currently comprising various accelerators and a future possibility of specializable chiplets, poses a significant challenge for scientific software developers aiming to harness optimal performance across different computing platforms while maintaining the quality of solutions when their applications are simultaneously growing more complex. Code synthesis and code generation can provide mechanisms to mitigate this challenge. We have developed a divide and conquer approach where different aspects of performance are handled by different stand-alone tools that are interfaced with the application through generated code. This portability system, ORCHA, enables users to configure and orchestrate their computations among available resources on a platform by specifying a high-level recipe, thereby permitting a many-to-many paradigm where each recipe results in a different variant of the application. The core design goal is to let users decide the application’s hardware mapping and orchestration by editing only the high-level recipe—without modifying the maintained source code or binding the application to a particular runtime system. Tools in ORCHA distribution are: CG-Kit for translating the recipe into an execution graph; Milhoja to execute the graph by orchestrating data and task movement among hardware resources; and Macroprocessor that enables users to define their own code-shorthand for higher composability and easier management of code variants. Additionally, the design of ORCHA permits tools to work in a plug-and-play mode where the application can build and run without CG-Kit and Milhoja, and either tool can be swapped out for other tools with similar capabilities by modifying the code generation portion of ORCHA. In this paper, we describe the design of ORCHA and the role that code-generation plays in isolating applications from tools. We demonstrate the breadth of configurations ORCHA enables with a case study in which an application configuration is realized on three distinct hardware mappings—a GPU-centric, a CPU/GPU balanced, and a CPU/GPU concurrent layouts by using different recipes.

Lee, Youngjun↗

DOE OSTI2019

Parallel Computing for Massive Dynamic Contingency Analysis

The first step towards running PSLF in a high-performance computing (HPC) environment was porting PSLF to the Linux operating system from the current shipping target of MS Windows. The target machine was the LLNL Quartz system which is a Linux cluster configured for large parallel jobs. It has 2,688 batch nodes with Dual Socket Intel E5-2695 v4 (Broadwell) CPUs with 18 cores each, with a total of 344,064 GB of memory, each node having 128 GB of memory. Nodes are connected with an Intel Omni-Path 100 GB/s interconnect. Quartz runs the Tri-Laboratory Operating System Software (TOSS) that includes Red Hat Enterprise Linux (RHEL) distribution used on the LLNL HPC machines.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Defects go green: using defects in nanomaterials for renewable energy and environmental sustainability

Induction of point defects in nanomaterials can bestow upon them entirely new physics or augment their pre-existing physical properties, thereby expanding their potential use in green energy technology. Predicting structure-property relationships for defects a priori is challenging, and developing methods for precise control of defect type, density, or structural distribution during synthesis is an even more formidable task. Hence, tuning the defect structure to tailor nanomaterials for enhanced device performance remains an underutilized tool in materials design. We review here the state of nanomaterial design through the lens of computational prediction of defect properties for green energy technology, and synthesis methods to control defect formation for optimal performance. We illustrate the efficacy of defect-focused approaches for refining nanomaterial physics by describing several specific applications where these techniques hold potential. Most notably, we focus on quantum dots for reabsorption-free solar windows and net-zero emission buildings, oxide cathodes for high energy density lithium-ion batteries and electric vehicles, and transition metal dichalcogenides for electrocatalytic green hydrogen production and carbon-free fuels.

14 SOLAR ENERGY↗

NASA NTRS1977

A new method for predicting response in complex linear systems. II

The paper describes convergence and response studies in the low frequency range of complex systems, particularly with low values of damping of different distributions, and reports on the modification of the relaxation procedure required under these conditions. A new method is presented for response estimation in complex lumped parameter linear systems under random or deterministic steady state excitation. The essence of the method is the use of relaxation procedures with a suitable error function to find the estimated response; natural frequencies and normal modes are not computed. For a 45 degree of freedom system, and two relaxation procedures, convergence studies and frequency response estimates were performed. The low frequency studies are considered in the framework of earlier studies (Kayser and Bogdanoff, 1975) involving the mid to high frequency range.

Bogdanoff, J. L.↗

NASA NTRS1988

Probabilistic structural analysis computer code (NESSUS)

Probabilistic structural analysis has been developed to analyze the effects of fluctuating loads, variable material properties, and uncertain analytical models especially for high performance structures such as SSME turbopump blades. The computer code NESSUS (Numerical Evaluation of Stochastic Structure Under Stress) was developed to serve as a primary computation tool for the characterization of the probabilistic structural response due to the stochastic environments by statistical description. The code consists of three major modules NESSUS/PRE, NESSUS/FEM, and NESSUS/FPI. NESSUS/PRE is a preprocessor which decomposes the spatially correlated random variables into a set of uncorrelated random variables using a modal analysis method. NESSUS/FEM is a finite element module which provides structural sensitivities to all the random variables considered. NESSUS/FPI is Fast Probability Integration method by which a cumulative distribution function or a probability density function is calculated.

Shiao, Michael C.↗

NASA NTRS1993

A parallel implementation of a multisensor feature-based range-estimation method

There are many proposed vision based methods to perform obstacle detection and avoidance for autonomous or semi-autonomous vehicles. All methods, however, will require very high processing rates to achieve real time performance. A system capable of supporting autonomous helicopter navigation will need to extract obstacle information from imagery at rates varying from ten frames per second to thirty or more frames per second depending on the vehicle speed. Such a system will need to sustain billions of operations per second. To reach such high processing rates using current technology, a parallel implementation of the obstacle detection/ranging method is required. This paper describes an efficient and flexible parallel implementation of a multisensor feature-based range-estimation algorithm, targeted for helicopter flight, realized on both a distributed-memory and shared-memory parallel computer.

Suorsa, Raymond E.↗

NASA NTRS1993

A parallel implementation of a multisensor feature-based range-estimation method

Suorsa, Raymond E.↗

DOE OSTI2017

Role of Operating Flexibility in Planning Studies

This project was conceived to examine the flexibility needs of the future California power grid. The analysis explores the need to establish generation planning metrics and standards that explicitly consider the operating flexibility needs of the system as the State pursues its aggressive renewable power generation goals. New methods and tools have been developed to use high resolution models of the grid that take into account uncertainties regarding renewable generation, load, equipment reliability, and economic growth. These models leverage high performance computational resources to fully explore the range of possible grid conditions that may lead to loss of load. The cost effectiveness of operating policies and hardware configurations that increase grid flexibility are examined with the tools to provide actionable information to grid planners and stakeholders.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2017

Implicit sampling combined with reduced order modeling for the inversion of vadose zone hydrological data

Bayesian inverse modeling techniques are computationally expensive because many forward simulations are needed when sampling the posterior distribution of the parameters. Here, in this paper, we combine the implicit sampling method and generalized polynomial chaos expansion (gPCE) to significantly reduce the computational cost of performing Bayesian inverse modeling. There are three steps in this approach: (1) find the maximizer of the likelihood function using deterministic approaches; (2) construct a gPCE-based surrogate model using the results from a limited number of forward simulations; and (3) efficiently sample the posterior distribution of the parameters using implicit sampling method. The cost of constructing the gPCE-based surrogate model is further decreased by using sparse Bayesian learning to reduce the number of gPCE coefficients that have to be determined. We demonstrate the approach for a synthetic ponded infiltration experiment simulated with TOUGH2. The surrogate model is highly accurate with mean relative error that is < 0.035% in predicting saturation and < 0.25% in predicting the likelihood function. The posterior distribution of the parameters obtained using our proposed technique is nearly indistinguishable from the results obtained from either an implicit sampling method or a Markov chain Monte Carlo method utilizing the full mode.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

A one-dimensional study of the evolution of the microwave breakdown in air

The microwave breakdown in air is simulated numerically within a simple 1D model taking into account a perturbation of electromagnetic field by plasma. The simulations were performed using two qualitatively different codes. One of these codes is based on computation of Maxwell equations, whereas the other one utilizes an approximation of quasi-monochromatic electromagnetic field. There is a good agreement between simulation results obtained by using both codes. Calculations have been carried out in a wide range of air pressures and field frequencies; also varied were initial spatial distributions of plasma density. The results reveal strong dependence of the breakdown evolution on the relation between the field frequency and the gas pressure as well as on the presence of extended rarefied background plasma. At relatively low gas pressures (or high field frequencies), the breakdown process is accompanied by the stationary ionization wave propagating towards the incident electromagnetic wave. In the case of a high gas pressure (or a relatively low field frequency), the peculiarities of the breakdown are associated with a formation of plasma filament array. The extended background plasma can suppress formation of the plasma filament array completely even at high pressures (or low frequencies)

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1972

Computer experiments on the structure and dynamics of spiral galaxies

The evolution of an initially balanced rotating disk of stars with an initial velocity dispersion given by Toomre's local criterion was investigated by means of a computer model for isolated disks of stars. It was found that the disk is unstable against very large scale modes. A stable axisymmetric disk with a velocity dispersion much larger than that given by Toomre's criterion was generated. The final mass distribution for the disk gives a high density central core and a disk population of stars that is closely approximated by an exponential variation. Various methods and rates of cooling the hot axisymmetric disks were investigated. It was found that the cooling resulted in the development of two-arm spiral structures which persisted as long as cooling continued. An experiment was performed to induce spiral structure in a galaxy by means of the close passage of a companion galaxy. Parameters similar to those expected for M51 and its companion were used. It was found that because of the high velocity dispersion of the disturbed disk galaxy, only a weak two-arm spiral structure appeared. The evolution of a uniformly rotating disk galaxy which is a stationary solution of the collisionless Boltzmann equation was investigated for various values of the initial rms velocity dispersion. It was found that the disk becomes stable at a value of the velocity dispersion predicted by theory.

Hohl, F.↗

NASA NTRS1990

Probabilistic simulation of uncertainties in thermal structures

Development of probabilistic structural analysis methods for hot structures is a major activity at NASA-Lewis, and consists of five program elements: (1) probabilistic loads, (2) probabilistic finite element analysis, (3) probabilistic material behavior, (4) assessment of reliability and risk, and (5) probabilistic structural performance evaluation. Attention is given to quantification of the effects of uncertainties for several variables on High Pressure Fuel Turbopump blade temperature, pressure, and torque of the Space Shuttle Main Engine; the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; evaluation of the failure probability; reliability and risk-cost assessment; and an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

Chamis, C. C.↗

DOE OSTI2015

A pencil beam approach to proton computed tomography

Purpose: A new approach to proton computed tomography (pCT) is presented. In this approach, protons are not tracked one-by-one but a beam of particles is considered instead. The elements of the pCT reconstruction problem (residual energy and path) are redefined on the basis of this new approach. An analytical image reconstruction algorithm applicable to this scenario is also proposed. Methods: The pencil beam (PB) and its propagation in matter were modeled by making use of the generalization of the Fermi–Eyges theory to account for multiple Coulomb scattering (MCS). This model was integrated into the pCT reconstruction problem, allowing the definition of the mean beam path concept similar to the most likely path (MLP) used in the single-particle approach. A numerical validation of the model was performed. The algorithm of filtered backprojection along MLPs was adapted to the beam-by-beam approach. The acquisition of a perfect proton scan was simulated and the data were used to reconstruct images of the relative stopping power of the phantom with the single-proton and beam-by-beam approaches. The resulting images were compared in a qualitative way. Results: The parameters of the modeled PB (mean and spread) were compared to Monte Carlo results in order to validate the model. For a water target, good agreement was found for the mean value of the distributions. As far as the spread is concerned, depth-dependent discrepancies as large as 2%–3% were found. For a heterogeneous phantom, discrepancies in the distribution spread ranged from 6% to 8%. The image reconstructed with the beam-by-beam approach showed a high level of noise compared to the one reconstructed with the classical approach. Conclusions: The PB approach to proton imaging may allow technical challenges imposed by the current proton-by-proton method to be overcome. In this framework, an analytical algorithm is proposed. Further work will involve a detailed study of the performances and limitations of this approach in terms of image quality. The paper shows how to account for the MCS in the reconstruction step with this new approach when an analytical reconstruction algorithm is used.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2016

MCNP6 Study of Spatial Fidelity Required for ROC Curve Convergence

The detection of special nuclear material at ports and borders is one of the primary missions of the Department of Homeland Security's (DHS) Domestic Nuclear Detection Office (DNDO). In support of this mission a large-scale modeling and simulation effort has been undertaken with the goal of providing a comprehensive tool-kit that addresses the complexity of problems involved with developing and maintaining technologies deployed to global nuclear detection architecture (GNDA) nodes. An important objective of DNDO's mission is to characterize detector system performance before deployment. In the effort to support this mission, the latest version of MCNP has been used to perform detectability studies of highly enriched uranium (HEU) to populate a database that will be used for the tool-kit. The characterization method used in the implementation of the database is the receiver operating characteristic (ROC). A ROC curve shows the limits of detectability of a given system as well as an overall metric of the efficacy of a detection system. This is accomplished by comparing total detector count distributions to the count distribution produced by background alone. For an in-depth explanation of the theory behind the MCNP production of ROC curves please refer to the paper, 'How To Use The Receiver Operating Characteristic Tally Option in MCNP6'. Building a useful database requires an expansive parameter space. The current tool-kit use nine parameters, which if varied with just 5 options each, results in nearly two million simulations to run. Depending on the set of parameters these simulations can take a few hours or a few weeks to complete. This computational cost necessitates the use of scaling algorithms to interpolate between the data contained in the database. The tool-kit employs a discrete event method to simulate the movement and detector response of special nuclear material (SNM) through a GNDA node. Given the nature of a discrete event simulation, constant motion of SNM must be split up in to discrete spatial detection points. The fidelity required of the spatial splitting to achieve a properly converged answer is investigated here for a neutron detection system. The detector used was a SNAP-3 neutron detector in front of a sphere of SNM in the presence of background radiation. A parameter study has been performed to determine the spatial fidelity required for ROC curve convergence for moving objects in a discrete event simulator. It appears that 5 points is the minimum number of detection points with 7 points needed for one of the parameter sets. The convergence worsens with increases to detection length but appears to improve with increasing detector distance. These results will help future work involving quantifying the accuracy based on given tolerances and parameters. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS1993

Generic hypersonic vehicle performance model

An integrated computational model of a generic hypersonic vehicle was developed for the purpose of determining the vehicle's performance characteristics, which include the lift, drag, thrust, and moment acting on the vehicle at specified altitude, flight condition, and vehicular configuration. The lift, drag, thrust, and moment are developed for the body fixed coordinate system. These forces and moments arise from both aerodynamic and propulsive sources. SCRAMjet engine performance characteristics, such as fuel flow rate, can also be determined. The vehicle is assumed to be a lifting body with a single aerodynamic control surface. The body shape and control surface location are arbitrary and must be defined. The aerodynamics are calculated using either 2-dimensional Newtonian or modified Newtonian theory and approximate high-Mach-number Prandtl-Meyer expansion theory. Skin-friction drag was also accounted for. The skin-friction drag coefficient is a function of the freestream Mach number. The data for the skin-friction drag coefficient values were taken from NASA Technical Memorandum 102610. The modeling of the vehicle's SCRAMjet engine is based on quasi 1-dimensional gas dynamics for the engine diffuser, nozzle, and the combustor with heat addition. The engine has three variable inputs for control: the engine inlet diffuser area ratio, the total temperature rise through the combustor due to combustion of the fuel, and the engine internal expansion nozzle area ratio. The pressure distribution over the vehicle's lower aft body surface, which acts as an external nozzle, is calculated using a combination of quasi 1-dimensional gas dynamic theory and Newtonian or modified Newtonian theory. The exhaust plume shape is determined by matching the pressure inside the plume, calculated from the gas dynamic equations, with the freestream pressure, calculated from Newtonian or Modified Newtonian theory. In this manner, the pressure distribution along the vehicle after body expansion surface is then determined. The aerodynamic modeling, the engine modeling, and the exhaust plume analysis are described in more detail. A description of the computer code used to perform the above calculations is given and an input/output example is then given. The computer code is available on a Macintosh floppy disk.

Chavez, Frank R.↗

DOE OSTI2025

Impact of Time Dependent Reactor and Sensor Physics on Core Power Synthesis

Online synthesis of the power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins, and to provide essential knowledge associated with the burnup of the fuel. In light water reactors (LWRs), power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report aims to study the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a LWR. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative pressurized water reactor low-enriched uranium (LEU) core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used, as well, to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative (PBI) method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly under- or over-approximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumption leads to severe levels of error, approaching 25% at maximum. The authors also discovered that V SPNDs are extraordinarily robust in the low-enriched uranium fuel cycle considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2026

Impact of Time-Dependent Reactor and Sensor Physics on Core Power Synthesis (Rev.1)

Online synthesis of power distribution is critical in the operation and control of nuclear power reactors to ensure that the core is operating within safety margins and to provide essential knowledge associated with the burnup of the fuel. In light-water reactors, power synthesis is achieved by using some a priori knowledge of the state of the reactor core and updating based on the signals coming from in-core sensors—namely, self-powered neutron detectors (SPNDs). This report examines the effects of fuel burnup and sensor degradation on the ability to accurately synthesize the power distribution in a pressurized water reactor (PWR), considering the typical low-enriched uranium (LEU, 3%-5% enrichment) fuel cycle as well as the higher enrichment LEU+ (5%-8% enrichment) fuel cycle. Several modeling tools were used to simulate power synthesis based on the responses of SPNDs, with emitters made out of Rh or V. A representative PWR LEU core was modeled using the Polaris/Purdue Advanced Reactor Core Simulator (PARCS) approach. The Monte Carlo N-Particle Transport 6 (MCNP6) code was used as well to calculate response functions between different segments of fuel to individual SPNDs; this is a crucial parameter for power synthesis. The Oak Ridge Isotope GENeration (ORIGEN) package in the Standardized Computer Analyses for Licensing Evaluation (SCALE) code was used to model the time-dependent isotopic transmutation in the SPND emitters. All these data were fed into a custom code that enacted the point-based iterative method to simulate power synthesis. Developmental work was also performed on high-fidelity SPND models in the GEometry ANd Tracking 4 (Geant4) code, which enables higher-accuracy modeling of the current responses from SPNDs. In this work, five sets of time-dependent power synthesis test cases were conducted. In these test cases, systematic changes in the input conditions enabled an analysis of the effect of (1) slightly inaccurate a priori power distribution assumptions with respect to fuel burnup, (2) highly inaccurate a priori power distribution assumptions with respect to fuel burnup (such that burnup is not included in the a priori assumed distribution), and (3) differences between Rh and V SPNDs in terms of downstream consequences of the transmutation in the emitters and the extended nature of the LEU+ fuel cycle in comparison with LEU. The authors discovered that one may permissibly have slightly inaccurate a priori assumptions of the fuel burnup (such that the level of burnup may be slightly underapproximated or overapproximated by the accumulated burnup in approximately 9.3 full power days), but to not account for burnup at all in the a priori assumptions leads to severe levels of error, approaching 25% at maximum (for LEU). The authors also discovered that V SPNDs are extraordinarily robust in both the LEU and LEU+ fuel cycles considered in this modeling work, whereas Rh SPNDs undergo significant transmutation that can result in large errors in the synthesized power distribution.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗