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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Genetic algorithm-based optimisation of the few-group structure for lead fast reactors analysis

The optimal choice of the few-group structure for full-core transient analyses is still an open issue in reactor physics, especially for fast system like the lead fast reactor. One possible approach to select the group boundaries is represented by heuristic search algorithms, such as evolutionary ones. In this paper, a genetic algorithm coupled with the SIMMER code is employed to determine optimized six-group boundaries for the analysis of the ALFRED reactor. The Serpent Monte Carlo code is adopted to produce both the fine-group cross section library and the fine-group flux, used as a figure of merit to drive the genetic optimisation. The results show that the algorithm is indeed able to find satisfactory solutions that comply with the set objectives and can be reasonably interpreted in light of the underlying physics of the considered core. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Optimization of the Shielding of a Canister Loading Machine with the deterministic Code Attila{sup R} - Paper 61

In general shielding components are designed with very conservative assumptions and boundary conditions to cover all possibly occurring situations. This often results in an overestimated shielding design in a lot of different fields of application; the shielding of components will be heavier and more expensive than needed. In most cases an initial shielding calculation in the design process shows an unbalanced shielding effect of the shielded radiation source. Sometimes the dose rate limits are slightly exceeded in several areas. From this arises a need for an optimization of the shielding structure. The goal is to decrease the radiation level in the accessible areas to keep the dose rate limits and to reduce the amount of the used shielding material if possible. Shielding material is moved from areas with higher shielding factors to which with lower ones. The optimization process is shown in an example of a loading machine for vitrified waste in canisters. The design review with an optimization of the shielding geometry was done with the deterministic code Attila{sup R} of the company Transpire, Inc. Attila{sup R} is a powerful tool to calculate and optimize the shielding effect of handling facilities for radioactive materials. It is easy to handle with its CAD integration module and an easy setup of the calculation cases. Areas with a low shielding effect which results in an exceeding of the dose rate limits can be found quickly with the illustration due to an Iso-Dose-Rate-Surface in the 3D Model. In these areas the shielding effect has to be improved. Otherwise there is material, which has no significant influence on the shielding effect and makes the handling facilities heavier and more expensive as needed. The optimization of the shielding design of the canister loading machine in the current case results in lower dose rates outside the facility to keep the dose rate limits. The demand of shielding material could be reduced and resulted in a cost reduction on the facility itself and furthermore in the caring facilities to transport this facility (cranes, etc.). (authors)

42 ENGINEERING↗
DOE OSTI2023

MLIR loop optimizations for High-Level Synthesis: a case study

High-Level Synthesis (HLS) tools simplify the design of hardware accelerators by automatically generating Verilog/VHDL code starting from a general purpose software programming language. They include a wide range of optimization techniques in the process, most of them performed on a low-level intermediate representation (IR) of the code. Introducing optimizations on a higher level of abstraction could significantly contribute to the automated design process results; for example, polyhedral techniques for the manipulation of loops could have a significant impact on the generated accelerators when applied on a specialized IR. We use loop pipelining as a case study to explore the introduction of compiler-based transformations on top of an existing HLS process. We leverage the Multi-Level Intermediate Representation (MLIR) framework and an external scheduler to implement the required transformations, and couple them with existing HLS tools to evaluate the improvements that loop pipelining brings to the performance of generated accelerators. The proposed approach can be integrated with other high-level transformations on the MLIR representation, combining different techniques to obtain pre-optimized inputs for HLS that do not have to rely on a specific backend tool.

Curzel, Serena↗
DOE OSTI2014

The design and optimization of two low frequency energy harvesters employing 3C-SiC/AlN/Mo composite layers

This paper presents the design and simulation of twocantilever-based energy harvesters that employs cubic silicon carbide on silicon (3C-SiC-on-Si) wafer as the base material and bottom electrode. Aluminum Nitride (AlN) is employed as the piezoelectric/middle layer due to its excellent material properties and high stability in varying temperature and harsh environment. Molybdenum (Mo) serves as the top layer/electrode. The thickness of the structural layers are optimized through MATLAB and also analyzed via Finite Element Analysis using Intellisuite. Two designs are proposed at low resonant frequency, one with conventional cantilever beam, the other being a T-shaped cantilever beam. Both structures are simulated and their performances are compared.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Experimentally informed structure optimization of amorphous TiO 2 films grown by atomic layer deposition

Amorphous titanium dioxide TiO 2 (a-TiO 2 ) has been widely studied, particularly as a protective coating layer on semiconductors to prevent corrosion and promote electron–hole conduction in photoelectrochemical reactions. The stability and longevity of a-TiO 2 is strongly affected by the thickness and structural heterogeneity, implying that understanding the structure properties of a-TiO 2 is crucial for improving the performance. This study characterized the structural and electronic properties of a-TiO 2 thin films (~17 nm) grown on Si by atomic layer deposition (ALD). Fluctuation spectra V(k) and angular correlation functions were determined with 4-dimensional scanning transmission electron microscopy (4D-STEM), which revealed the distinctive medium-range ordering in the a-TiO 2 film. A realistic atomic model of a-TiO 2 was established guided by the medium-range ordering and the previously reported short-range ordering of a-TiO 2 film, as well as the interatomic potential. The structure was optimized by the StructOpt code using a genetic algorithm that simultaneously minimizes energy and maximizes the match to experimental short- and medium-range ordering. The StructOpt a-TiO 2 model presents improved agreements with the medium-range ordering and the k-space location of the dominant 2-fold angular correlations compared with a traditional melt-quenched model. The electronic structure of the StructOpt a-TiO 2 model was studied by ab initio calculations and compared to the crystalline phases and experimental results. Finally, this work uncovered the medium-range ordering in a-TiO 2 thin films and provided a realistic a-TiO 2 structure model for further investigation of structure–property relationships and materials design. In addition, the improved multi-objective optimization package StructOpt was provided for structure determination of complex materials guided by experiments and simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2016

On the adaptivity and complexity embedded into differential evolution

This research deals with the comparison of the two modern approaches for evolutionary algorithms, which are the adaptivity and complex chaotic dynamics. This paper aims on the investigations on the chaos-driven Differential Evolution (DE) concept. This paper is aimed at the embedding of discrete dissipative chaotic systems in the form of chaotic pseudo random number generators for the DE and comparing the influence to the performance with the state of the art adaptive representative jDE. This research is focused mainly on the possible disadvantages and advantages of both compared approaches. Repeated simulations for Lozi map driving chaotic systems were performed on the simple benchmark functions set, which are more close to the real optimization problems. Obtained results are compared with the canonical not-chaotic and not adaptive DE. Results show that with used simple test functions, the performance of ChaosDE is better in the most cases than jDE and Canonical DE, furthermore due to the unique sequencing in CPRNG given by the hidden chaotic dynamics, thus better and faster selection of unique individuals from population, ChaosDE is faster.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Achievable Rates for Concatenated Square Gottesman-Kitaev-Preskill Codes

The Gottesman-Kitaev-Preskill (GKP) codes are known to achieve optimal rates under displacement noise and pure-loss channels, which establishes theoretical foundations for its optimality. However, such optimal rates are only known to be achieved at a discrete set of noise strengths with the current self-dual symplectic lattice construction. In this work, we develop a new coding strategy using concatenated continuous variable-discrete variable encodings to go beyond past results and establish GKP’s optimal rate over all noise strengths. In particular, for displacement noise, the rate is obtained through a constructive approach by concatenating GKP codes with a quantum polar code and analog decoding. For a pure-loss channel, we prove the existence of capacity-achieving GKP codes through a random coding approach. These results highlight the capability of concatenation-based GKP codes and provides new methods for constructing good GKP lattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

SU-F-T-367: Using PRIMO, a PENELOPE-Based Software, to Improve the Small Field Dosimetry of Linear Accelerators

Purpose: To calculate output correction factors for Varian Clinac 2100iX beams for seven small field detectors and use the values to determine the small field output factors for the linacs at Karolinska university hospital. Methods: Phase space files (psf) for square fields between 0.25cm and 10cm were calculated using the PENELOPE-based PRIMO software. The linac MC-model was tuned by comparing PRIMO-estimated and experimentally determined depth doses and lateral dose-profiles for 40cmx40cm fields. The calculated psf were used as radiation sources to calculate the correction factors of IBA and PTW detectors with the code penEasy/PENELOPE. Results: The optimal tuning parameters of the MClinac model in PRIMO were 5.4 MeV incident electron energy and zero energy spread, focal spot size and beam divergence. Correction factors obtained for the liquid ion chamber (PTW-T31018) are within 1% down to 0.5 cm fields. For unshielded diodes (IBA-EFD, IBA-SFD, PTW-T60017 and PTW-T60018) the corrections are up to 2% at intermediate fields (>1cm side), becoming down to −11% for fields smaller than 1cm. The shielded diode (IBA-PFD and PTW-T60016) corrections vary with field size from 0 to −4%. Volume averaging effects are found for most detectors in the presence of 0.25cm fields. Conclusion: Good agreement was found between correction factors based on PRIMO-generated psf and those from other publications. The calculated factors will be implemented in output factor measurements (using several detectors) in the clinic. PRIMO is a userfriendly general code capable of generating small field psf and can be used without having to code own linac geometries. It can therefore be used to improve the clinical dosimetry, especially in the commissioning of linear accelerators. Important dosimetry data, such as dose-profiles and output factors can be determined more accurately for a specific machine, geometry and setup by using PRIMO and having a MC-model of the detector used.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

SU-F-BRB-07: A Plan Comparison Tool to Ensure Robustness and Deliverability in Online-Adaptive Radiotherapy

Purpose: To develop a plan comparison tool that will ensure robustness and deliverability through analysis of baseline and online-adaptive radiotherapy plans using similarity metrics. Methods: The ViewRay MRIdian treatment planning system allows export of a plan file that contains plan and delivery information. A software tool was developed to read and compare two plans, providing information and metrics to assess their similarity. In addition to performing direct comparisons (e.g. demographics, ROI volumes, number of segments, total beam-on time), the tool computes and presents histograms of derived metrics (e.g. step-and-shoot segment field sizes, segment average leaf gaps). Such metrics were investigated for their ability to predict that an online-adapted plan reasonably similar to a baseline plan where deliverability has already been established. Results: In the realm of online-adaptive planning, comparing ROI volumes offers a sanity check to verify observations found during contouring. Beyond ROI analysis, it has been found that simply editing contours and re-optimizing to adapt treatment can produce a delivery that is substantially different than the baseline plan (e.g. number of segments increased by 31%), with no changes in optimization parameters and only minor changes in anatomy. Currently the tool can quickly identify large omissions or deviations from baseline expectations. As our online-adaptive patient population increases, we will continue to develop and refine quantitative acceptance criteria for adapted plans and relate them historical delivery QA measurements. Conclusion: The plan comparison tool is in clinical use and reports a wide range of comparison metrics, illustrating key differences between two plans. This independent check is accomplished in seconds and can be performed in parallel to other tasks in the online-adaptive workflow. Current use prevents large planning or delivery errors from occurring, and ongoing refinements will lead to increased assurance of plan quality.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2014

TUNE: Compiler-Directed Automatic Performance Tuning

This project has developed compiler-directed performance tuning technology targeting the Cray XT4 Jaguar system at Oak Ridge, which has multi-core Opteron nodes with SSE-3 SIMD extensions, and the Cray XE6 Hopper system at NERSC. To achieve this goal, we combined compiler technology for model-guided empirical optimization for memory hierarchies with SIMD code generation, which have been developed by the PIs over the past several years. We examined DOE Office of Science applications to identify performance bottlenecks and apply our system to computational kernels that operate on dense arrays. Our goal for this performance-tuning technology has been to yield hand-tuned levels of performance on DOE Office of Science computational kernels, while allowing application programmers to specify their computations at a high level without requiring manual optimization. Overall, we aim to make our technology for SIMD code generation and memory hierarchy optimization a crucial component of high-productivity Petaflops computing through a close collaboration with the scientists in national laboratories.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Transition core modeling for extended enrichment, accident tolerant fuel using PARCS/Polaris

Current plans and efforts from reactor operators and vendors to include extended enrichment (EE) and accident-tolerant fuel (ATF) in current reactor fleets motivate the study of these changes in reactor physics analysis. This work uses the US Nuclear Regulatory Commission core simulator PARCS to do the core calculation and SCALE Polaris lattice physics code to generate the required homogenized, few-group constants. The lattice model used is based on the GE-14 10x10 assemblies with UO{sub 2} fuels. Both nominal core and transition core are studied in this work, and both cores use GE-14 10x10 assemblies with UO{sub 2} fuel. The nominal core uses regular UO{sub 2} fuel with a maximum enrichment of 5 wt % and ZIRC-2 cladding. The ATF transition core uses FeCrAl cladding and regular UO{sub 2} fuel, while the EE-ATF transition core uses FeCrAl cladding with UO{sub 2} fuel with 8 max wt % enrichment. The accuracy presented in the colorset models verified the capability of the PARCS/Polaris procedures for the transition core analysis. For the whole core calculation, the ATF and EE-ATF transition core models were made in addition to the nominal core model. The core parameters to study are the core power distribution and power peaking factor, doppler temperature coefficients, and control rod worth at cold zero power and hot full power. Comparing the core parameters of the transition cores with the nominal core in PARCS, the results suggest that there is no unexpected outcome for the implementation of ATF and EE fuels. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

GeantV: Results from the Prototype of Concurrent Vector Particle Transport Simulation in HEP

Full detector simulation was among the largest CPU consumers in all CERN experiment software stacks for the first two runs of the Large Hadron Collider. In the early 2010s, it was projected that simulation demands would scale linearly with increasing luminosity, with only partial compensation from increasing computing resources. The extension of fast simulation approaches to cover more use cases that represent a larger fraction of the simulation budget is only part of the solution, because of intrinsic precision limitations. The remainder corresponds to speeding up the simulation software by several factors, which is not achievable by just applying simple optimizations to the current code base. In this context, the GeantV R&D project was launched, aiming to redesign the legacy particle transport code in order to benefit from features of fine-grained parallelism, including vectorization and increased locality of both instruction and data. This paper provides an extensive presentation of the results and achievements of this R&D project, as well as the conclusions and lessons learned from the beta version prototype.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Large-scale GW calculations on pre-exascale HPC systems

The ab initio GW approach is a rigorous Green’s-function-based framework that can be employed to compute electronic excitation properties of a wide variety of materials such as extended systems, molecules, as well as confined and nanostructured materials with a very satisfactory accuracy. However, GW calculations on complex systems are often hindered by the high computational cost associated with the method. Here, in this study, we demonstrate how to significantly speedup GW calculations with a novel algorithm for the computationally intense kernel based on a non-blocking chunked cyclic communication scheme that minimizes latency in MPI messages, allows for overlapping of communication and computation, and improves cache usage in matrix multiplication operations. The optimized version of the code, implemented in the BerkeleyGW software package, is capable of scaling well to the full Cori computer at NERSC (Cray XC40) and achieves over 11 Peta FLOP/s of sustained performance. We showcase our work by performing large-scale GW calculations of defect structures on silicon, which require simulation cells containing over 1700 atoms, and which can now be efficiently executed in just a few minutes on large pre-exascale high-performance computing systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

The General Atomic and Molecular Electronic Structure System (GAMESS): Novel Methods on Novel Architectures

The primary focus of GAMESS over the last 5 years has been the development of new high-performance codes that are able to take effective and efficient advantage of the most advanced computer architectures, both CPU and accelerators. These efforts include employing density fitting and fragmentation methods to reduce the high scaling of well-correlated (e.g., coupled-cluster) methods as well as developing novel codes that can take optimal advantage of graphical processing units and other modern accelerators. Because accurate wave functions can be very complex, an important new functionality in GAMESS is the quasi-atomic orbital analysis, an unbiased approach to the understanding of covalent bonds embedded in the wave function. Finally, best practices for the maintenance and distribution of GAMESS are also discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction

We present the implementation of GAtor, a massively parallel, first-principles genetic algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and currently interfaces with the FHI-aims code to perform local optimizations and energy evaluations using dispersion-inclusive density functional theory (DFT). GAtor offers a variety of fitness evaluation, selection, crossover, and mutation schemes. Breeding operators designed specifically for molecular crystals provide a balance between exploration and exploitation. Evolutionary niching is implemented in GAtor by using machine learning to cluster the dynamically updated population by structural similarity and then employing a cluster-based fitness function. Evolutionary niching promotes uniform sampling of the potential energy surface by evolving several subpopulations, which helps overcome initial pool biases and selection biases (genetic drift). The various settings offered by GAtor increase the likelihood of locating numerous low-energy minima, including those located in disconnected, hard to reach regions of the potential energy landscape. The best structures generated are re-relaxed and re ranked using a hierarchy of increasingly accurate DFT functionals and dispersion methods. GAtor is applied to a chemically diverse set of four past blind test targets, characterized by different types of intermolecular interactions. Furthermore, the experimentally observed structures and other low-energy structures are found for all four targets. In particular, for Target II, 5-cyano-3-hydroxythiophene, the top ranked putative crystal structure is a Z' = 2 structure with PT symmetry and a scaffold packing motif, which has not been reported previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2010

Dielectric magnifying of plasma blocks by nonlinear force acceleration with delayed electron heating

Specific studies were performed in order to increase the thickness of laser generated directed space charge quasineutral plasma blocks with anomalously high ion current densities above 10{sup 11} A/cm{sup 2}. This may lead to an alternative scheme of laser driven fusion with the irradiation of petawatt-picosecond laser pulses. Initial electron densities were used with Rayleigh profiles, because these are unique for inhomogeneous plasmas for undistorted acceleration at very low reflectivity until thermal absorption processes disturb these ideal conditions. Numerical hydrodynamic results based on a genuine two-fluid code are presented to optimize the block generation for possible fast ignition and details show the delay of thermal exchange between the ion and electron plasma fluid.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Dynamic procedure for filtered gyrokinetic simulations

Large eddy simulations (LES) of gyrokinetic plasma turbulence are investigated as interesting candidates to decrease the computational cost. A dynamic procedure is implemented in the gene code, allowing for dynamic optimization of the free parameters of the LES models (setting the amplitudes of dissipative terms). Employing such LES methods, one recovers the free energy and heat flux spectra obtained from highly resolved direct numerical simulations. Systematic comparisons are performed for different values of the temperature gradient and magnetic shear, parameters which are of prime importance in ion temperature gradient driven turbulence. Moreover, the degree of anisotropy of the problem, which can vary with parameters, can be adapted dynamically by the method that shows gyrokinetic large eddy simulation to be a serious candidate to reduce numerical cost of gyrokinetic solvers.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Effects of electron cyclotron current drive on magnetic islands in tokamak plasmas

The effects of the electron cyclotron current drive on magnetic islands in tokamak plasmas are studied using gyrokinetic simulations. By investigating the effects of different characteristics of the driven current, such as current density distribution and deposition location, the factors which can determine the suppression effect on the resistive tearing modes have been explored. It is found that an electron cyclotron wave (ECW) driven current with a larger peak value and more focused deposition region has a better stabilization effect. When the ECW-driven current is closer to the rational surface, it has a better stabilizing effect. These gyrokinetic toroidal code (GTC) linear simulations in the electron fluid limit of the tearing modes in the cylindrical geometry agree well with the magnetohydrodynamic codes. In conclusion, the optimal timing control of the current deposition on resistive tearing modes is demonstrated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗