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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 199 records · Page 11

Efficient quadrature rules for finite element discretizations of nonlocal equations

Here, in this paper, we design efficient quadrature rules for finite element (FE) discretizations of nonlocal diffusion problems with compactly supported kernel functions. Two of the main challenges in nonlocal modeling and simulations are the prohibitive computational cost and the nontrivial implementation of discretization schemes, especially in three-dimensional settings. In this work, we circumvent both challenges by introducing a parametrized mollifying function that improves the regularity of the integrand, utilizing an adaptive integration technique, and exploiting parallelization. We first show that the “mollified” solution converges to the exact one as the mollifying parameter vanishes, then we illustrate the consistency and accuracy of the proposed method on several two- and three-dimensional test cases. Furthermore, we demonstrate the good scaling properties of the parallel implementation of the adaptive algorithm and we compare the proposed method with recently developed techniques for efficient FE assembly.

97 MATHEMATICS AND COMPUTING↗

Direct local parametrization of nuclear state densities using the back-shifted Bethe formula

Level densities are often parametrized using the back-shifted Bethe formula (BBF) for nuclei that possess experimental data for s-wave neutron resonance average spacings and a complete discrete level sequence at low excitation energies. However, these parametrizations require the additional modeling of the dependence of the spin-cutoff parameter on excitation energy. Here, in this work, we avoid the need to model the spin distribution of level densities by using the experimental data to parametrize directly the state densities, for which the BBF does not depend on the spin-cutoff parameter. This approach allows for a local parameterization of state densities that is independent of the spin-cutoff parameter. We provide these parameters in a tabulated form for applications in nuclear reaction calculations and for testing microscopic approaches to state densities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Energy Saving Quantification on Ductless Heat Pump (DHP) in Existing Homes

In residential retrofit applications, ductless mini-split heat pumps (DHP) are often reported to have high-energy savings potential, depending on the system they are supplementing or replacing. However, recently, there have been a number of utility studies and analyses indicating these energy savings are not being achieved when the existing system is left in place for backup heating or air conditioning. The Pacific Northwest National Laboratory conducted a three-phase project to help determine which control strategies would have the most energy savings impact in various climate zones around the United States. The first phase developed the standalone simulation model for the PNNL Lab Homes and investigated the energy-saving potential from different control strategies and HVAC system configurations. The second phase focused on conducting experiments in the PNNL Lab Homes, which tested the most promising solutions that were modeled in the first phase. The third phase used the field data to calibrate the simulation model and then extrapolated the results to different climate locations and different building sizes. This report focuses on the third phase of the study, including five major parts: model calibration, parametric model setup, results, a sensitivity analysis of air leakage rate, and conclusions.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Learning Constitutive Relations From Soil Moisture Data via Physically Constrained Neural Networks

Abstract The constitutive relations of the Richardson‐Richards equation encode the macroscopic properties of soil water retention and conductivity. These soil hydraulic functions are commonly represented by models with a handful of parameters. The limited degrees of freedom of such soil hydraulic models constrain our ability to extract soil hydraulic properties from soil moisture data via inverse modeling. We present a new free‐form approach to learning the constitutive relations using physically constrained neural networks. We implemented the inverse modeling framework in a differentiable modeling framework, JAX, to ensure scalability and extensibility. For efficient gradient computations, we implemented implicit differentiation through a nonlinear solver for the Richardson‐Richards equation. We tested the framework against synthetic noisy data and demonstrated its robustness against varying magnitudes of noise and degrees of freedom of the neural networks. We applied the framework to soil moisture data from an upward infiltration experiment and demonstrated that the neural network‐based approach was better fitted to the experimental data than a parametric model and that the framework can learn the constitutive relations.

54 ENVIRONMENTAL SCIENCES↗

Development of an Unmanned Mobile Current Turbine Platform: Preprint

The design and development of a prototype unmanned mobile floating platform, equipped with a custom low-flow marine current turbine for autonomously seeking and harnessing tidal/coastal currents is described. The platform is an unmanned surface vehicle in the form of a catamaran with two electric outboard motors and capabilities for autonomous navigation. An undershot water wheel, aided by a custom flow concentrator, has been selected as the basic design for the marine current turbine, which is mounted on the stern of the unmanned surface vehicle platform. The concept of operation is that the platform would navigate to a designated marine current resource, autonomously anchor at the location, align itself in the current and deploy the current turbine using a custom cable-lift deployment mechanism. As the turbine harnesses the local current, an onboard power-take-off device converts the harnessed mechanical energy to electricity which is stored in onboard batteries. Considerations of deployment in tidal and coastal waters required obtaining the necessary environmental permits for conducting in-water testing; developing required mitigation measures in protecting local wildlife and their habitats; and identifying potential in-water test sites and surveying them for their suitability in terms of the current resource, bottom type, water depth, and local boat traffic. The design and development of the turbine and the results of initial in-water testing are discussed. The potential for scaling up the system for extended capacity is presented.

ENGINEERING,TIDAL AND WAVE POWER↗

Parametric study and speciation analysis of rare earth precipitation using oxalic acid in a chloride solution system

Oxalic acid precipitation is a common step in the purification of rare earth elements (REE) from a concentrated pregnant leach solution (PLS). However, the presence of contaminants such as Al, Fe, and Ca in given amounts decreases the REE precipitation efficiency and product purity while also increasing the amount of oxalic acid needed to maximize recovery. As such, a statistically designed test program was performed to identify the optimal conditions necessary for a relatively low REE content PLS containing elevated concentrations of contaminant ions. The performance objective was maximization of REE precipitation efficiency while minimizing the oxalic acid dosage. A central composite design was utilized to quantify performance impacts and identify the ultimate set of parameter values for oxalic acid dosage, Fe(III) contamination concentration, solution pH, and reaction temperature. The resultant model suggested that oxalic acid dosage and reaction pH are the most significant factors for the REE precipitation efficiency, followed by the interaction of oxalic dosage and Fe concentration. Test results indicate that increasing the oxalic acid concentration from 0 g/L to 80 g/L improved the REE precipitation efficiency from approximately 4.2% to 95.0%. Furthermore, raising the solution pH from 0.5 to 2.5 considerably enhanced the precipitation efficiency from 0.0% to 98.9%. A solution temperature elevation decreased REE recovery, which indicated an exothermic reaction between REEs and oxalate anions. Finally, a high level of Fe contamination adversely impacted REE precipitation efficiency. Here, to further the understanding of the REE-oxalate system, a fundamental solution chemistry study was performed using the equilibrium constants of the reactions. The study resulted in the development of oxalate speciation diagrams and provided an analysis of the REE precipitation characteristics at various oxalate anion concentrations and Fe(III) contamination levels using MINTEQ software. The dominant Fe(III) species in the solution system were found to be Fe-(C 2 O 4 ) 3 3- , Fe-(C 2 O 4 ) 2- , and Fe-(C 2 O 4 ) + , which consume the majority of the oxalate anions. The simulated model was found to be in agreement with the experimental findings and helped to explain the adverse impact of increased iron concentrations on REE precipitation efficiency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Accounting for the effect of dislocation climb-mediated flow on the anisotropy and texture evolution of Mg alloy, AZ31B

The current study explores the role that dislocation climb has in mediating plasticity a Mg alloy at moderately elevated temperatures. Interrupted tensile tests were performed on samples of Mg alloy, AZ31B, sheet in the O temper condition over a range of strain rates (10 -5 to 10 -1 s -1 ) and temperatures (20–350°C) along the rolling and transverse directions. Experimental measurements of the resulting strain anisotropy and texture evolution were used as constraints during a parametric study employing a new crystal plasticity model (VPSC-CLIMB), which explicitly accounts for the kinematics of dislocation climb. The results reveal that the climb of basal (a) dislocations is not only important for dislocation recovery, but also demonstrate that climb accommodates a significant fraction of the strain in conditions where a power-law creep-type constitutive response prevails. This work does not discredit the notion that non-basal slip of (a) and (c+a) dislocations is important over a wide range of temperatures and strain rates. However, it demonstrates that the activation of dislocation climb as the mechanistic change within the power law regime provides an explanation for a wide range of observations, including the simultaneous reduction in strain anisotropy, slowed texture evolution, and rapid increase in strain rate sensitivity. Finally, it is hypothesized that these conclusions may even apply to cases in which grain boundary sliding and/or dynamic recrystallization are observed.

36 MATERIALS SCIENCE↗

Dark energy survey: Modeling strategy for multiprobe cluster cosmology and validation for the full six-year dataset

Here, we introduce an updated To&Krause2021 model for joint analyses of cluster abundances and large-scale two-point correlations of weak lensing and galaxy and cluster clustering (termed CL+3×2 pt analysis) and validate that this model meets the systematic accuracy requirements of analyses with the statistical precision of the final Dark Energy Survey (DES) Year 6 (Y6) dataset. The validation program consists of two distinct approaches, (i) identification of modeling and parametrization choices and impact studies using simulated analyses with each possible model misspecification and (ii) end-to-end validation using mock catalogs from customized Cardinal simulations that incorporate realistic galaxy populations and DES-Y6-specific galaxy and cluster selection and photometric redshift modeling, which are the key observational systematics. In combination, these validation tests indicate that the model presented here meets the accuracy requirements of DES-Y6 for CL+3×2 pt based on a large list of tests for known systematics. In addition, we also validate that the model is sufficient for several other data combinations: the CL+GC subset of this data vector (excluding galaxy–galaxy lensing and cosmic shear two-point statistics) and the CL+3×2 pt+BAO+SN (combination of CL+3×2 pt with the previously published Y6 DES baryonic acoustic oscillation and Y5 supernovae data).

79 ASTRONOMY AND ASTROPHYSICS↗

Summary of Geometric Parameters and Their Effects on Performance of U-10Mo Fuel Plates

A monolithic plate-type fuel system has been under development to convert high-performance test reactors from highly enriched uranium to low-enrichment uranium fuels and is now moving into the qualification phase, a predecessor to the timely conversion of the target reactors. To qualify this fuel system, the plates must meet safety standards and perform well in a reactor. The plates must maintain mechanical integrity, exhibit geometric stability, and have stable and predictable in-reactor behavior. The requirement to maintain mechanical integrity under normal operating conditions is primarily demonstrated by successful testing. However, each high-performance reactor employs a distinct design, resulting in distinct plate geometries, with unique features, attributes, irregularities, and tolerances. Due to the abundance of such distinct geometric varieties, a single “generic” plate geometry capturing all extremes is not achievable. It is also impractical to test each of these proposed designs in a reactor. This limitation necessitates cautious evaluations since the thermomechanical response of a plate with a certain geometry may not be representative for a plate with a significantly different geometry. To address concerns related to in-reactor plate performance, large set of sensitivity studies were performed. These parametric studies aimed to better understand irradiation performance, while evaluating the sensitivity of results to various modeling inputs, including geometric, operational, and material parameters. This work studied selected geometric parameters based on provided fuel specifications and performed a series of parametric simulations. The resulting temperature, displacement, and stress strains were comparatively evaluated to determine the effects of various geometric parameters. This draft provides a “high-level summary” of our parametric sensitivity studies and summarizes the key findings.

42 ENGINEERING↗

Machine Learning for Improving Surface-Layer-Flux Estimates

Abstract Flows in the atmospheric boundary layer are turbulent, characterized by a large Reynolds number, the existence of a roughness sublayer and the absence of a well-defined viscous layer. Exchanges with the surface are therefore dominated by turbulent fluxes. In numerical models for atmospheric flows, turbulent fluxes must be specified at the surface; however, surface fluxes are not known a priori and therefore must be parametrized. Atmospheric flow models, including global circulation, limited area models, and large-eddy simulation, employ Monin–Obukhov similarity theory (MOST) to parametrize surface fluxes. The MOST approach is a semi-empirical formulation that accounts for atmospheric stability effects through universal stability functions. The stability functions are determined based on limited observations using simple regression as a function of the non-dimensional stability parameter representing a ratio of distance from the surface and the Obukhov length scale (Obukhov in Trudy Inst Theor Geofiz AN SSSR 1:95–115, 1946), $$z/L$$ z / L . However, simple regression cannot capture the relationship between governing parameters and surface-layer structure under the wide range of conditions to which MOST is commonly applied. We therefore develop, train, and test two machine-learning models, an artificial neural network (ANN) and random forest (RF), to estimate surface fluxes of momentum, sensible heat, and moisture based on surface and near-surface observations. To train and test these machine-learning algorithms, we use several years of observations from the Cabauw mast in the Netherlands and from the National Oceanic and Atmospheric Administration’s Field Research Division tower in Idaho. The RF and ANN models outperform MOST. Even when we train the RF and ANN on one set of data and apply them to the second set, they provide more accurate estimates of all of the fluxes compared to MOST. Estimates of sensible heat and moisture fluxes are significantly improved, and model interpretability techniques highlight the logical physical relationships we expect in surface-layer processes.

Meteorology & Atmospheric Sciences↗

Learning likelihood ratios with neural network classifiers

The likelihood ratio is a crucial quantity for statistical inference in science that enables hypothesis testing, construction of confidence intervals, reweighting of distributions, and more. Many modern scientific applications, however, make use of data- or simulation-driven models for which computing the likelihood ratio can be very difficult or even impossible. By applying the so-called “likelihood ratio trick,” approximations of the likelihood ratio may be computed using clever parametrizations of neural network-based classifiers. A number of different neural network setups can be defined to satisfy this procedure, each with varying performance in approximating the likelihood ratio when using finite training data. We present a series of empirical studies detailing the performance of several common loss functionals and parametrizations of the classifier output in approximating the likelihood ratio of two univariate and multivariate Gaussian distributions as well as simulated high-energy particle physics datasets.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Improved Treatment of 1–4 Interactions in Force Fields for Molecular Dynamics Simulations

Traditional force fields commonly use a combination of bonded torsional terms and empirically scaled nonbonded interactions to capture 1-4 energies and forces of atoms separated by three bonds in a molecule. While this approach can yield accurate torsional energy barriers, it often leads to inaccurate forces and erroneous geometries and creates an interdependence between dihedral terms and nonbonded interactions, complicating parametrization and reducing transferability. Here, in this paper, we demonstrate that 1-4 interactions can be accurately modeled using only bonded coupling terms, eliminating the need for arbitrarily scaled nonbonded interactions altogether. Furthermore, by leveraging the automated parametrization capabilities of the Q-Force toolkit, we efficiently determine the necessary coupling terms without the need for manual adjustment. Our approach is first validated on a range of small molecule systems, encompassing both flexible and rigid structures, and shows a significant improvement in force field accuracy, obtaining subkcal/mol mean absolute error for every molecule tested. We further extend the bonded-only model for 1-4 interactions to Amber ff14sb, CHARMM36, and OPLS-AA force fields to reproduce ab initio gas and implicit solvent ϕ,ψ surfaces of alanine dipeptide.

Abdullah, Aalim S. [University of California, Berk↗

Arrays of Functionalized Graphene Chemiresistors for Selective Sensing of Volatile Organic Compounds

Real-time detection of volatile organic compounds (VOCs) is being spotlighted for its importance in environmental monitoring and disease detection from the breath. However, the selective detection of VOCs in a small form factor gas sensor remains a challenge. Here, we present the VOC sensing performance of phthalocyanine (Pc)-functionalized graphene chemiresistors supported by the theoretical prediction of Pc's VOC interactions. Pc functionalization, with and without metalation, was studied parametrically with varying deposition parameters to explore impacts on the gas sensing response toward VOCs as a function of substrate coverage. Sensing data were collected to establish fingerprint signatures for a variety of VOCs. In conclusion, improvement in selectivity is shown by successfully differentiating the VOCs from each other when combined into a gas sensor array tested with acetone, ethanol, formaldehyde, and toluene.

2D materials↗

Optimization of Conductive Fins to Minimize UO2 Fuel Temperature and Radial Temperature Gradient

To further the development of low-enriched uranium fuels, precedence has been placed on delivering the same amount of power while lowering the fuel temperature and radial temperature gradient. To address this, modeling efforts have resulted in a novel design featuring conductive fins of varying thermal conductivities and geometries inserted into the fuel matrix. These conductive inserts were not allowed to exceed 6% of the original fuel volume. This constraint was imposed due to other designs displacing 10% of fuel volume. A parametric study was performed that consisted of 2.56 million BISON simulations involving varying fin characteristics (i.e., fin thermal conductivity, number, and geometry) to determine the optimal geometric configuration for a desired amount of fuel volume displaced. The results from this study show that the thickness and length of each fin affect the fuel temperature and temperature gradient more than varying the number and thermal conductivity of the fins. The parametric study resulted in the development of an optimized combination to produce the lowest peak fuel temperature, lowest radial temperature gradient, and highest temperature reduction for the amount of original fuel volume displaced. The simulations presented in this work will eventually be compared with irradiation experiments of similar fuel designs at Idaho National Laboratory’s Advanced Test Reactor.

Paaren, Kyle M.↗

Urban weather modeling using WRF: linking physical assumptions, code implementation, and observational needs

The Weather Research and Forecasting (WRF) model includes urban schemes that simulate the influence of urban surfaces on the atmosphere using parameterizations for flux, and radiative exchanges. Three core schemes – the Bulk urban parameterization, Single-Layer Urban Canopy Model (SLUCM), and Multi-Layer Urban Canopy Model (MLUCM) – represent increasing levels of complexity. Although the parameterizations within these urban schemes are described in the literature, their specific implementation remains poorly documented, thus slowing down model development efforts. This manuscript provides a roadmap to the three urban schemes in WRF version 4.5.2, presenting equations using the same symbols as in the model code, along with references to code lines, and including graphics and explanations that connect the code to its physical foundations. Our thorough review of the urban parameterizations implemented in WRF version 4.5.2 highlighted a handful of parameters that may introduce discontinuities in simulations: (i) in the SLUCM, a 1 mm h −1 rain rate threshold is employed to switch between two minimum moisture availability parameterizations, thus impacting latent heat flux calculations; (ii) in the SLUCM a threshold is used to partition shortwave radiation into direct and diffuse components; (iii) in all three urban schemes, the bulk Richardson number is employed to select the similarity function, which influences the vertical distribution of heat and momentum. We also identified a highly simplified treatment of the radiative balance on roof surfaces. The implications of these simplifications can be assessed through targeted observations across relevant conditions, including varying precipitation rates, cloud cover, and transitions between stability regimes. Furthermore, the widespread application of the Monin-Obukhov similarity theory in these urban schemes warrants model evaluation under highly stable and unstable conditions and in heterogeneous urban settings with variable land cover and building heights on scales finer than model resolution. To address these challenges, we offer guidance on observational strategies, emphasizing the need for multi-parametric measurements to capture potential compensating biases and multi-height measurements that align with the levels where quantities are diagnostic and prognosed in the model (i.e., the lowest atmospheric level of the WRF model). Finally, our inspection of the code revealed implementation bugs that have now been corrected in WRF versions 4.6.0 and 4.6.1. Sensitivity tests over the Atlanta urban area show that these corrections affect surface temperatures, underscoring the importance of performing rigorous documentation and verification of the implementation of parameterizations in model code.

54 ENVIRONMENTAL SCIENCES↗

A helical actuator driven by biased SMA: design, model, and experiment

A helical actuator driven by biased shape memory alloy (SMA) patterns embedded into a soft composite ribbon base is presented in this work. Instead of common U-shape SMA wires, a single SMA wire is woven into planar patterns, which enable helical deformation of the composite ribbon from an initially flat geometry. An analytical static model is established for accurate and rapid prediction of the helical reconfiguration arising from the shape memory effect of woven SMA patterns, followed by validation of the static model using the finite element method (FEM). The finite element results are compared with the analytical solutions given by this static model, which show a high agreement. Parametric study of the influences of eight independent design variables on the dependent helical parameters, such as combined curvatures, pitches, and helical angles, is completed. It is found that the helically deformed geometry is mainly dominated by diameters, biased positions, inclined angles, and numbers of skewed segments of the SMA wire. Fabrication and in-situ experimental test of a prototype of such helical actuators qualitatively demonstrate its dramatic three-dimensional (3D) spiral reconfiguration from a two-dimensional (2D) flat ribbon. In conclusion, such SMA patterns will allow more diverse designs of soft actuators for a wider range of robotic applications.

36 MATERIALS SCIENCE↗

Divertor characterization and access to dissipative divertor conditions in negative triangularity discharges in DIII-D

Reduced radial transport, short midplane-to-target parallel connection lengths, and a strong effect of cross-field drifts were responsible for the high densities required for detachment in strong negative triangularity (NT) configurations in DIII-D. Dissipative divertor conditions were achieved in NT discharges at different triangularity, injected power, plasma current, and toroidal field direction. Differences between negative and positive triangularity (PT) discharges are analyzed in this paper to understand the requirements for access to detached divertor conditions: power balance, geometry, radial transport and effect of cross-field particle drifts. Parametric dependencies of access to detachment on plasma current and power flowing into the scrape-off layer remained similar in negative and PT and impurity seeding was observed to reduce the density needed to detach by up to 30% at the expense of core impurity dilution. The impact of triangularity on core-edge integration was tested varying bottom triangularity at fixed top triangularity. The high density needed to detach was not intrinsic to the NT edge as shapes with positive lower triangularity and negative upper triangularity were able to detach at lower upstream densities while maintaining an ELM-free NT edge. Confinement degradation at deeper detachment levels was however observed in all NT shapes, often associated with radiation instabilities.

detachment↗

Preliminary Design of Reactor Cavity Cooling System for a Horizontal Compact HTGR

The Horizontal Compact High Temperature Gas Reactor (HC-HTGR) is being designed by a multi-disciplinary team of nuclear, mechanical, and structural engineers under the support of a DOE-NE Advanced Reactor Demonstration Program’s Advanced Reactor Concepts-20 (ARC-20) award. The objective of this ARC-20 project is to deliver a conceptual design for the proposed MIGHTR in 3 years and support its commercialization as a safe and low-cost HTGR. Argonne National Laboratory (Argonne) is responsible for the design and analysis of the reactor cavity cooling system (RCCS) as a safety system for passive decay heat removal of the reactor concept. This report documents the preliminary design study of the RCCS for the HC-HTGR. It includes the establishment of the design requirements, a high-level design study by initial scoping calculations, and preliminary performance calculations of the HC-HTGR RCCS design. Design requirements for the HC-HTGR RCCS have been established to guide preliminary design activities and scoping performance calculations. Initial scoping calculations including estimation of the water inventory, estimation of HVAC thermal capability, and a parametric study on loop dimensions by standalone RCCS analysis. Based on scoping calculation results, a set of baseline dimensions of the HC-HTGR RCCS was derived. A water panel modeling approach was investigated to explore various potential design options for the water panel under consideration for the HC-HTGR RCCS using RELAP5-3D. A test case study was performed to assess the prediction capability of two modeling approaches. The results were compared with CFD simulations conducted in constant RPV temperature and heat flux boundary conditions. It confirms the capability of the RELAP5-3D modeling approach to include all important heat transfer mechanisms expected in the HC-HTGR RCCS operation conditions. Then, a reference RELAP5-3D model for the 1/8 th of a compartment of the preliminary design of the HC-HTGR RCCS was developed. A preliminary performance analysis was conducted to evaluate single-phase natural circulation performance with different top tank temperature values and panel conduction performance in various operation conditions. From single-phase natural circulation performance analysis, the system operation mode was investigated in normal operating and limiting design conditions. It showed operation mode in a subcooled state with a proper top tank water cooling system. Parasitic heat loss by both internal air flow and RCCS was estimated, showing it satisfies maintaining below target maximum heat loss of the HC-HTGR RCCS. From the panel conduction performance analysis, two candidate materials for the riser tube such as carbon steel and stainless steel were compared in the thermal performance of HC-HTGR RCCS. From a single water panel test compared with CFD simulation results, it was confirmed that the current capability of the RELAP5-3D modeling approach for the water panel predicts the thermal conduction of two different materials of the water panel. Then, system-level thermal performance analysis was performed for 1/8 th of the compartment of the preliminary HC-HTGR RCCS design. It was first observed that the current preliminary HC-HTGR RCCS design had minimal impact on the overall thermal performance of the water panel by changing pipe material from carbon steel to stainless steel. From Argonne’s effort on the ongoing water-based NSTF testing program, several considerations other than the thermal performance point of view were addressed to be considered in selecting pipe materials.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗