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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2012

Hybrid parallel code acceleration methods in full-core reactor physics calculations

When dealing with nuclear reactor calculation schemes, the need for three dimensional (3D) transport-based reference solutions is essential for both validation and optimization purposes. Considering a benchmark problem, this work investigates the potential of discrete ordinates (Sn) transport methods applied to 3D pressurized water reactor (PWR) full-core calculations. First, the benchmark problem is described. It involves a pin-by-pin description of a 3D PWR first core, and uses a 8-group cross-section library prepared with the DRAGON cell code. Then, a convergence analysis is performed using the PENTRAN parallel Sn Cartesian code. It discusses the spatial refinement and the associated angular quadrature required to properly describe the problem physics. It also shows that initializing the Sn solution with the EDF SPN solver COCAGNE reduces the number of iterations required to converge by nearly a factor of 6. Using a best estimate model, PENTRAN results are then compared to multigroup Monte Carlo results obtained with the MCNP5 code. Good consistency is observed between the two methods (Sn and Monte Carlo), with discrepancies that are less than 25 pcm for the k{sub eff}, and less than 2.1% and 1.6% for the flux at the pin-cell level and for the pin-power distribution, respectively. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Griffin Capability Improvements in Support of Ex-core Deep-Penetration Problems

Advanced reactor designs, especially portable reactors that are designed to be located closer to humans and operate autonomously, require the ability to accurately compute the ex-core neutron and gamma flux solutions in terms of shielding design optimization to reduce dose rates at the vessel boundary and detector signal prediction to drive the reactor control system. The Nuclear Energy Advanced Modeling and Simulation program has prioritized improvements to the Griffin discrete ordinates (SN) solver for deep-penetration problems in fiscal year 2025. Significant advancements have been made to the Griffin methodologies for solving ex-core deep-penetration problems for steady-state, fixed-source and transient calculations. This work presents the methodology improvements as well as a comprehensive demonstration with a Transient Test Reactor model and measurements.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Application of the OPTEX method for computing reflector parameters

We are investigating the OPTEX reflector model for obtaining few-group reflector parameters consistent with a reference power distribution in the core. In our study, the reference power distribution is obtained using a 142,872-region calculation defined over a 2D eighth-of-core pressurized water reactor and performed with the method of characteristics. The OPTEX method is based on generalized perturbation theory and uses an optimization algorithm known as parametric linear complementarity pivoting. The proposed model leads to few-group diffusion coefficients or P1-weighted macroscopic total cross sections that can be used to represent the reflector in full-core calculations. These few-group parameters can be spatially heterogeneous in order to correctly represent steel baffles present in modern pressurized water reactors. The optimal reflector parameters are compared to those obtained with a flux-volume weighting of the reflector cross sections recovered from the reference calculation. Important improvements in full-core power distribution are observed when the optimal parameters are used. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Conceptual System Design of a Supercritical CO{sub 2} cooled Micro Modular Reactor - 18492

Small modular reactor (SMR) concepts proposed in the past have compact size and a longer life reactor core than the conventional nuclear power plants. However, previous concepts based on the water-cooled technologies with a steam Rankine cycle have shown that the complete modularization is still technically challenging. This study suggests an innovative concept of a reactor directly cooled by supercritical carbon dioxide (S-CO{sub 2}) with S-CO{sub 2} Brayton cycle as a power conversion system, namely KAIST MMR (Micro Modular Reactor). To enhance neutron economy and maximize the fuel volume fraction of the core, a uranium carbide fuel controlled by drum type control rods was used in the fast-spectrum MMR. The core has long life (20 years) without refueling or reshuffling as well as inherent safety features. The reactor can be used as a distributed power source, and replace outdated fossil fuel power plants for small cities. Moreover, we propose a S-CO{sub 2} Brayton cycle as a power conversion system to achieve small, high performance and lightweight module. Thanks to the compact core and power conversion system, the entire system can be contained in a single module. The target of the system is to achieve small and compact system that can be transported via ground transportation of a single module containing the core and the power conversion system altogether. In order to meet this target single module s total weight is minimized in the order of 150 tons. The external size of a module is less than 7 m in length and 4 m in diameter. It produces 12 MWe electricity from 36 MWt reactor core. The S-CO{sub 2} Brayton cycle was optimized, and the cycle components were designed while maximizing the performance and minimizing the weight. A passive decay heat removal system utilizing shell and tube heat exchangers was also developed, and examined its performance with transient analysis code. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Bending and shear improvements in 3D-printed core sandwich composites through modification of resin uptake in the skin/core interphase region

Fused deposition modeling (FDM) printed polymers are rarely used as a structural material due to anisotropic and low mechanical properties compared with conventional composites. In recent years, greater need has been expressed for recycling of materials, such as recyclable FDM, at the end of service life to reduce environmental pollution and manufacture cost. However, how the amount of resin uptake in the skin and skin/core interphase affects the bending and shear performance of the sandwich composites when replacing the low strength and ductile core (conventional core) with a high strength and brittle core (FDM printed PLA (polylactic acid) core) still remains unclear. A new manufacturing routine is needed to improve the incorporation of FDM printed polymers in composite structures. In this work, FDM printed PLA was used as core material and sandwiched between two unidirectional glass fiber reinforced polymer (GFRP) skins to form a sandwich composite by compression-molding (CM) process, which provides a good manufacturing strategy for skin/core interphase modification. The significance of the CM process is proved by investigating the effect of resin uptake on bending and in-plane/out-of-plane shear performances. Current first order shear deformation (FSDT) theory lacks a direct connection between the in-plane shear stress and out-of-shear stress in the core region of sandwich composites. With the help of DIC, a connection between the in-plane shear and the out-of-plane shear strain was built and in-plane shear properties can acquire through out-of-plane shear properties, hence reducing the redundancy of sample preparation or the need for simulation. A significant improvement was found compared with the optimized resin uptake (Optimized resin uptake range: 20.43%–22.86 wt%) 3D-printed PLA core sandwich composite and lowest performance sandwich composite (Improvement: in-plane shear strength (~34%)/modulus (~29%), out-of-plane shear strength (~25%)/modulus (~31%), specific peak bending load (~19%)). Finally, compared with balsa core sandwich composites, the 3D-printed cores are suitable for use in composite sandwich structures in many applications with a satisfactory strength-to-weight ratio.

3D-printed core sandwich composite↗
DOE OSTI2023

Code modernization strategies for short-range non-bonded molecular dynamics simulations

Modern HPC systems are increasingly relying on greater core counts and wider vector registers. Thus, applications need to be adapted to fully utilize these hardware capabilities. One class of applications that can benefit from this increase in parallelism are molecular dynamics simulations. In this paper, we describe our efforts at modernizing the ESPResSo++ simulation package for molecular dynamics by restructuring its particle data layout for efficient memory accesses and applying vectorization techniques to benefit the calculation of short-range non-bonded forces, which results in an overall three times speedup and serves as a baseline for further optimizations. We also implement fine-grained parallelism for multi-core CPUs through HPX, a C++ runtime system which uses lightweight threads and an asynchronous many-task approach to maximize concurrency. Our goal is to evaluate the performance of an HPX-based approach compared to the bulk-synchronous MPI-based implementation. This requires the introduction of an additional layer to the domain decomposition scheme that defines the task granularity. On spatially inhomogeneous systems, which impose a corresponding load-imbalance in traditional MPI-based approaches, we demonstrate that by choosing an optimal task size, the efficient work-stealing mechanisms of HPX can overcome the overhead of communication resulting in an overall 1.4 times speedup compared to the baseline MPI version.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Molecular replacement: tricks and treats

To be successful, molecular replacement relies on the quality of the model and of the crystallographic data. Some tricks that could be applied to the models or to the crystal to increase the success rate of MR are discussed here. Molecular replacement is the method of choice for X-ray crystallographic structure determination provided that suitable structural homologues are available in the PDB. Presently, there are ∼80 000 structures in the PDB (8074 were deposited in the year 2012 alone), of which ∼70% have been solved by molecular replacement. For successful molecular replacement the model must cover at least 50% of the total structure and the C{sub α} r.m.s.d. between the core model and the structure to be solved must be less than 2 Å. Here, an approach originally implemented in the CaspR server (http://www.igs.cnrs-mrs.fr/Caspr2/index.cgi) based on homology modelling to search for a molecular-replacement solution is discussed. How the use of as much information as possible from different sources can improve the model(s) is briefly described. The combination of structural information with distantly related sequences is crucial to optimize the multiple alignment that will define the boundaries of the core domains. PDB clusters (sequences with ≥30% identical residues) can also provide information on the eventual changes in conformation and will help to explore the relative orientations assumed by protein subdomains. Normal-mode analysis can also help in generating series of conformational models in the search for a molecular-replacement solution. Of course, finding a correct solution is only the first step and the accuracy of the identified solution is as important as the data quality to proceed through refinement. Here, some possible reasons for failure are discussed and solutions are proposed using a set of successful examples.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Active Measurement of Memory Resource Consumption

Hierarchical memory is a cornerstone of modern hardware design because it provides high memory performance and capacity at a low cost. However, the use of multiple levels of memory and complex cache management policies makes it very difficult to optimize the performance of applications running on hierarchical memories. As the number of compute cores per chip continues to rise faster than the total amount of available memory, applications will become increasingly starved for memory storage capacity and bandwidth, making the problem of performance optimization even more critical. We propose a new methodology for measuring and modeling the performance of hierarchical memories in terms on the application’s utilization of the key memory resources: capacity of a given memory level and bandwidth between two levels. This is done by actively interfering with the application’s use of these resources. The application’s sensitivity to reduced resource availability is measured by observing the effect of interference on application performance. The resulting resource-oriented model of performance both greatly simplifies application performance analysis and makes it possible to predict an application’s performance when running with various resource constraints. This is useful to predict performance for future memory-constrained architectures.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Clinical Management of Mucocele-Like Lesions of the Breast with Limited or no Epithelial Atypia on Core Biopsy: Experience from Two Institutions

Purpose: Mucocele-like lesions of the breast identified on core biopsy are rare high-risk lesions associated with variable upgrade rates to carcinoma on excision. We aimed to identify the clinicoradiopathological features that can help optimize management of this lesion. Methods: We evaluated 50 mucocele-like lesions identified on core biopsies from two institutions, including 36 with no atypia and 14 with limited atypia. Outcome data from excision or clinicoradiological follow-up were reviewed with core biopsy results. Results: Radiological targets were calcifications in 74% of cases, calcifications with associated mass or density in 16%, and mass in 10%. One of the 16 excised lesions without atypia on core biopsy, which was a mass lesion, was upgraded to mucinous carcinoma on excision. Of the 12 excised lesions with limited atypia, none were upgraded on excision. Among the lesions not excised, 20 without atypia had a median follow-up of 61 months, and 2 with limited atypia had follow-up of 97 and 109 months. None of these 22 patients had new development of their lesions on follow-up. The upgrade rate was 2% in our entire cohort, 3% for lesions without atypia, and 0% for lesions with limited atypia. Conclusions: Clinicoradiological surveillance can be appropriate when a mucocele-like lesion without atypia is identified on core biopsy for a non-mass lesion with pathological-radiological concordance. For mucocele-like lesions with limited atypia, a nonsurgical approach could be considered if the atypia by itself does not warrant excision. The latter recommendation requires careful clinicopathological correlation and support from additional studies.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2019

A Non-Hydrostatic Variable Resolution Atmospheric Model in ACME (Final Technical Report)

The project goals are divided into five main tasks to be accomplished over three years: Task 1: Implement a nonhydrostatic atmospheric dynamical core in ACME (via HOMME) Task 2: Improve load balancing in variable resolution simulations by extending Zoltan. Task 3: Optimize implicit-explicit time integrators for overcoming the vertical acoustic wave CFL limitation Task 4: Validate the NH dynamical core with DCMIP and AMIP tests on uniform and variable resolution grids Task 5: Apply the NH dynamical core to study and parameterize turbulent mountain stress and orographic gravity wave drag with ultra-high variable resolution grids This report only concerns contributions from the UC Davis team, which includes Co-PI Paul Ullrich, GSR/Postdoc Jorge Guerra, GSR Alan Rhoades, GSR Shiheng Duan, and GSR Jennifer Piaseczny. From the above list, the UC Davis team is responsible for contributions to Tasks 1, 3, 4 and 5.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach

Here, we investigate the use of orbital-optimized references in conjunction with single-reference coupled-cluster theory with single and double substitutions (CCSD) for the study of core excitations and ionizations of 18 small organic molecules, without the use of response theory or equation-of-motion (EOM) formalisms. Three schemes are employed to successfully address the convergence difficulties associated with the coupled-cluster equations, and the spin contamination resulting from the use of a spin symmetry-broken reference, in the case of excitations. In order to gauge the inherent potential of the methods studied, an effort is made to provide reasonable basis set limit estimates for the transition energies. Overall, we find that the two best-performing schemes studied here for ΔCCSD are capable of predicting excitation and ionization energies with errors comparable to experimental accuracies. The proposed ΔCCSD schemes reduces statistical errors against experimental excitation energies by more than a factor of two when compared to the frozen-core core–valence separated (FC-CVS) EOM-CCSD approach – a successful variant of EOM-CCSD tailored towards core excitations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Exploring Manycore Multinode Systems for Irregular Applications with FPGA Prototyping

We present a prototype of a multi-core architecture implemented on FPGA, designed to enable efficient execution of irregular applications on distributed shared memory machines, while maintaining high performance on regular workloads. The architecture is composed of off-the-shelf soft-core cores, local interconnection and memory interface, integrated with custom components that optimize it for irregular applications. It relies on three key elements: a global address space, multithreading, and fine-grained synchronization. Global addresses are scrambled to reduce the formation of network hot-spots, while the latency of the transactions is covered by integrating an hardware scheduler within the custom load/store buffers to take advantage from the availability of multiple executions threads, increasing the efficiency in a transparent way to the application. We evaluated a dual node system irregular kernels showing scalability in the number of cores and threads.

FPGA↗
DOE OSTI2022

Multi-scale and multi-physics analysis, design optimization, and experimental validation of heat exchangers utilizing high performance, non-round tubes

Air-to-refrigerant heat exchangers (HXs) are fundamental components in HVAC&R systems, and considerable research has been dedicated designing continually smaller, lighter, and more efficient HX designs. In recent years, researchers have leveraged advancements in Computational Fluid Dynamics (CFD), Finite Element Analysis (FEA), and optimization algorithms to consider primary tube shape and topology optimization to design highly compact, high performance HXs for a multitude of applications. In this research, we present a computationally efficient, comprehensive, multi-scale, and multi-physics analysis and optimization method for air-to-refrigerant HXs featuring automated CFD and FEA simulations and approximation-assisted optimization. This methodology was utilized to design HXs with shape-optimized, non-round tubes which outperform current state-of-the-art tube-fin HXs without compromising structural integrity. The optimal HXs were shown to deliver similar thermal performance to the baseline HXs while also achieving more than 20% reductions in airside pressure drop and core envelope volume and more than 30% reduction in internal volume. Comprehensive experimental validation of the optimization methodology was conducted through the testing of two prototypes in a standardized wind tunnel facility under multiple operating conditions. For prototype #1 under dry evaporator conditions, the predicted heat load agreed within ± 10% of measured values and the predicted airside pressure drop agreed within ± 30%, while for dehumidifying conditions, the predicted sensible and latent heat loads agreed within ± 10% and ± 20% of the measured values, respectively. For prototype #2, the predicted condenser heat load agreed within ± 3.0% of measured values, and the predicted airside pressure drop agreed within ± 27%. The acceptable agreement between simulation and experimental results for the present application highlights the flexibility of the novel optimization methodology to design next generation HXs with improved performance and reduced volume, weight, and environmental impact.

42 ENGINEERING↗
DOE OSTI2016

Enhanced Shuffling and Fuel Management Capability in PHISICS code

PHISICS (Parallel and Highly Innovative Simulation for the INL Code System) code is a reactor physics package, under development at the Idaho National Laboratory since few years ago. This package is aimed to provide a modern analysis and design tool for reactor physics investigation. It has been designed with the idea to maximize accuracy for a given availability of computational resources and to give state of the art tools and advanced solutions to the nuclear engineer. This is obtained through the implementation of several different solution algorithms and meshing approaches among which the user will be able to choose, in order to balance his computational resources and accuracy needs. PHISICS has been coded following an object-oriented mindset, evolving in a complete modular design; this determines remarkable simplifications in the development of modules by different teams and future maintenance. The different modules currently available in the PHISICS package are a nodal and semi-structured transport core solver (INSTANT), a depletion and burn-up module (MRTAU), a time-dependent solver (Time Integrator), a cross section interpolation and manipulation framework (MIXER), a criticality search module (Criticality) and a fuel management and shuffling component (Shuffle), which is the subject of this paper, having been recently redesigned and improved. PHISICS is fully parallelized to take advantage of multi-core workstations and High Performance Computing systems (4 to 500 cores). In addition, the package is coupled with the system safety analysis code RELAP5-3D. Using the coupling between PHISICS and RELAP5-3D is possible to drive a accurate dynamic analysis switching between a steady state and time-dependent calculations. The main purpose of this paper is to present the redesigned module Shuffle, within the PHISICS tool-kit. All the functionality limitations of the old design have been faced and resolved. The functionality of the module has been fully tested and represented a key development in order to face a challenging problems, such as the revision of the requirements in 10 CFR 50.46C rules, focused on the ECCS rule in LOCA scenarios. The renovated Shuffle module is now completed and represents a key feature of the PHISICS for fuel cycle studies and optimization. Currently it is possible to perform multi-cycle full core analysis including accounting for the thermal-hydraulic feedback by the coupling with RELAP-5. (authors)

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Core performance predictions in projected SPARC first-campaign plasmas with nonlinear CGYRO

This work characterizes the core transport physics of SPARC early-campaign plasmas using the PORTALS-CGYRO framework. Empirical modeling of SPARC plasmas with L-mode confinement indicates an ample window of breakeven (Q > 1) without the need of H-mode operation. Extensive modeling of multi-channel (electron energy, ion energy, and electron particle) flux-matched conditions with the nonlinear CGYRO code for turbulent transport coupled to the macroscopic plasma evolution using PORTALS reveals that the maximum fusion performance to be attained will be highly dependent on the near-edge pressure. Stiff core transport conditions are found, particularly when fusion gain approaches unity, and predicted density peaking is found to be in line with empirical databases of particle source-free H-modes. Impurity optimization is identified as a potential avenue to increase fusion performance while enabling core-edge integration. Extensive validation of the quasilinear TGLF model builds confidence in reduced-model predictions. The implications of projecting L-mode performance to high-performance and burning-plasma devices is discussed, together with the importance of predicting edge conditions.

Rodriguez-Fernandez, P. (ORCID:0000000273611131)↗
DOE OSTI2021

Entanglement rearrangement in self-consistent nuclear structure calculations

Background: Entanglement plays a central role in a diverse array of increasingly important research areas, including quantum computation, simulation, measurement, sensing, and communication. Extensive suites of investigations have been performed to better understand entanglement in atomic and molecular quantum many-body systems, while the exploration of entanglement in the structure of nuclei and their reactions is presently in its infancy. Purpose: The goal of this work is to begin investigating the entanglement properties of nuclei from first-principles nuclear many-body calculations. We attempt to identify common features and emergent structures of entanglement that could ultimately lead to new and natural many-body schemes. With an eye toward quantum accelerators in future hybrid-supercomputers, criteria for partitioning nuclear many-body calculations into quantum and classical components may provide advantages in future large-scale computations. Along the way we look for explanations of the relative success of phenomenological models such as the nuclear shell model, and for better ways to match to low-energy nuclear effective field theories and lattice QCD calculations to nuclear many-body techniques that are based upon entanglement. Method: We explore the entanglement between single-particle states in 4 He and 6 He. The patterns of entanglement emerging from different single-particle bases are compared, and possible links with the convergence of observables are explored, in particular, ground-state energies. The nuclear wave functions are obtained by performing active-space no-core configuration-interaction calculations using a two-body nucleon-nucleon interaction derived from chiral effective field theory. Entanglement measures within single-particle bases exhibiting different degrees of complexity are determined, in particular, harmonic oscillator (HO), Hartree-Fock (HF), natural (NAT) and variational natural (VNAT) bases. Specifically, single-orbital entanglement entropy, two-orbital mutual information, and negativity are studied. Results: The entanglement structures in 4 He and 6 He are found to be more localized within NAT and VNAT bases than within a HO basis for the optimal HO parameters we have worked with. In particular a core-valence structure clearly emerges from the full no-core calculation of 6 He. Here, the two-nucleon mutual information shows that the VNAT basis, which typically exhibits good convergence properties, effectively decouples the active and inactive spaces. Conclusions: Measures of one- and two-nucleon entanglement are found to be useful in analyzing the structure of nuclear wave functions, in particular the efficacy of basis states, and may provide useful metrics toward developing more efficient schemes for ab initio computations of the structure and reactions of nuclei, and quantum many-body systems more generally.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Pyomo : Python Optimization Modeling Objects.

The Python Optimization Modeling Objects (Pyomo) package [1] is an open source tool for modeling optimization applications within Python. Pyomo provides an objected-oriented approach to optimization modeling, and it can be used to define symbolic problems, create concrete problem instances, and solve these instances with standard solvers. While Pyomo provides a capability that is commonly associated with algebraic modeling languages such as AMPL, AIMMS, and GAMS, Pyomo's modeling objects are embedded within a full-featured high-level programming language with a rich set of supporting libraries. Pyomo leverages the capabilities of the Coopr software library [2], which integrates Python packages (including Pyomo) for defining optimizers, modeling optimization applications, and managing computational experiments. A central design principle within Pyomo is extensibility. Pyomo is built upon a flexible component architecture [3] that allows users and developers to readily extend the core Pyomo functionality. Through these interface points, extensions and applications can have direct access to an optimization model's expression objects. This facilitates the rapid development and implementation of new modeling constructs and as well as high-level solution strategies (e.g. using decomposition- and reformulation-based techniques). In this presentation, we will give an overview of the Pyomo modeling environment and model syntax, and present several extensions to the core Pyomo environment, including support for Generalized Disjunctive Programming (Coopr GDP), Stochastic Programming (PySP), a generic Progressive Hedging solver [4], and a tailored implementation of Bender's Decomposition.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2016

A Study of BWR Mark I Station Blackout Accident with GOTHIC Modeling

The overall objective of this study is to develop a high-fidelity simulation capability for the analysis of accident progression during Station Black-Out (SBO) scenario in Boiling Water Reactor (BWR) Mark I plant. The motivation is on predicting the effectiveness of containment venting within accident mitigation strategy and how to avoid core melt by choosing a proper time to initiate primary system venting. In this work, a GOTHIC model has been developed to support characterization of reactor safety systems performance and evaluation of the venting strategy. The GOTHIC model provides a seamless coupled simulation of the reactor coolant system and the containment system based on the design of the Peach Bottom-2 plant system. Efforts are also taken on the analysis for the primary system venting strategy. The safe time intervals (so-called “safe venting window”) to initiate the primary system depressurization in order to optimize the early cooling strategy by adding fire water and avoid core melt are also studied based on the heat removal capability (HRC) of the reactor vessel coolant. This concept is instructive for the operation of the safety systems during the SBO accident mitigation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗