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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Integrated State Estimation and Contingency Analysis Software Implementation using High Performance Computing Techniques

Power system simulation tools are traditionally developed in sequential mode and codes are optimized for single core computing only. However, the increasing complexity in the power grid models requires more intensive computation. The traditional simulation tools will soon not be able to meet the grid operation requirements. Therefore, power system simulation tools need to evolve accordingly to provide faster and better results for grid operations. This paper presents an integrated state estimation and contingency analysis software implementation using high performance computing techniques. The software is able to solve large size state estimation problems within one second and achieve a near-linear speedup of 9,800 with 10,000 cores for contingency analysis application. The performance evaluation is presented to show its effectiveness.

Chen, Yousu↗
DOE OSTI2022

Time-Resolved Optical Pump-Resonant X-ray Probe Spectroscopy of 4-Thiouracil: A Simulation Study

We theoretically monitor the photoinduced ππ* → nπ* internal conversion process in 4-thiouracil (4TU), triggered by an optical pump. The element-sensitive spectroscopic signatures are recorded by a resonant X-ray probe tuned to the sulfur, oxygen, or nitrogen K-edge. We employ high-level electronic structure methods optimized for core-excited electronic structure calculation combined with quantum nuclear wavepacket dynamics computed on two relevant nuclear modes, fully accounting for their quantum nature of nuclear motions. We critically discuss the capabilities and limitations of the resonant technique. For sulfur and nitrogen, we document a pre-edge spectral window free from ground-state background and rich with ππ* and nπ* absorption features. The lowest sulfur K-edge shows strong absorption for both ππ* and nπ*. In the lowest nitrogen K-edge window, we resolve a state-specific fingerprint of the ππ* and an approximate timing of the conical intersection via its depletion. A spectral signature of the nπ* transition, not accessible by UV–vis spectroscopy, is identified. The oxygen K-edge is not sensitive to molecular deformations and gives steady transient absorption features without spectral dynamics. Here, the ππ*/nπ* coherence information is masked by more intense contributions from populations. Altogether, element-specific time-resolved resonant X-ray spectroscopy provides a detailed picture of the electronic excited-state dynamics and therefore a sensitive window into the photophysics of thiobases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1 H -indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy

Adenosine monophosphate-activated protein kinase (AMPK) is a protein kinase involved in maintaining energy homeostasis within cells. On the basis of human genetic association data, AMPK activators were pursued for the treatment of diabetic nephropathy. Identification of an indazole amide high throughput screening (HTS) hit followed by truncation to its minimal pharmacophore provided an indazole acid lead compound. Optimization of the core and aryl appendage improved oral absorption and culminated in the identification of indole acid, PF-06409577 (7). Compound 7 was advanced to first-in-human trials for the treatment of diabetic nephropathy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Fermilab Automation of Coil Winding System

The automated coil winder project creates a repeatable, scalable method for producing superconducting magnet coils with increased accuracy and efficiency. The design uses an ortho cyclic winding method to achieve high fill factors by combining computer numerical control (CNC), microcontroller-based controls, and sophisticated optimization techniques. The method optimizes coil turns, core geometry, and current consumption by utilizing analytical models based on magnetic moment, Ohm’s law, and power constraints. For particle accelerator applications, prototype testing using a 3D-printed coil winder has shown enhanced winding repeatability, thermal management, and manufacturability.

Dzida, Rafal [Northern Illinois U.]↗
DOE OSTI2012

A hybrid Monte Carlo and response matrix Monte Carlo method in criticality calculation

Full core calculations are very useful and important in reactor physics analysis, especially in computing the full core power distributions, optimizing the refueling strategies and analyzing the depletion of fuels. To reduce the computing time and accelerate the convergence, a method named Response Matrix Monte Carlo (RMMC) method based on analog Monte Carlo simulation was used to calculate the fixed source neutron transport problems in repeated structures. To make more accurate calculations, we put forward the RMMC method based on non-analog Monte Carlo simulation and investigate the way to use RMMC method in criticality calculations. Then a new hybrid RMMC and MC (RMMC+MC) method is put forward to solve the criticality problems with combined repeated and flexible geometries. This new RMMC+MC method, having the advantages of both MC method and RMMC method, can not only increase the efficiency of calculations, also simulate more complex geometries rather than repeated structures. Several 1-D numerical problems are constructed to test the new RMMC and RMMC+MC method. The results show that RMMC method and RMMC+MC method can efficiently reduce the computing time and variations in the calculations. Finally, the future research directions are mentioned and discussed at the end of this paper to make RMMC method and RMMC+MC method more powerful. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Proceedings of the 2013 International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering - M and C 2013

The Mathematics and Computation Division of the American Nuclear (ANS) and the Idaho Section of the ANS hosted the 2013 International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering (M and C 2013). This proceedings contains over 250 full papers with topics ranging from reactor physics; radiation transport; materials science; nuclear fuels; core performance and optimization; reactor systems and safety; fluid dynamics; medical applications; analytical and numerical methods; algorithms for advanced architectures; and validation verification, and uncertainty quantification.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Development of CSG-based radiation shielding module for ARCHER: preliminary results for photons - Paper 126

ARCHER is a parallel Monte Carlo radiation transport code being developed for various hardware platforms including multi-core CPUs, the emerging Nvidia graphics processing units (GPUs) and Intel Xeon Phi coprocessors. Previous studies have demonstrated the accuracy and speed for CT imaging and radiotherapy dosimetry applications. Radiation shielding applications, however, require ARCHER to be more flexible in defining and handling geometries, in addition to the voxel phantom geometries that are commonly used in medical physics calculations. In this paper, we present the development of a general geometry module used for radiation protection and shielding problems in ARCHER. The methods of geometry design and particle transport for the GPUs are introduced. Preliminary results comparing against the MCNP code for cases involving Cs-137 0.662 MeV gammas are reported. The radiation shielding design module of ARCHER has been developed, which supports general geometry setups in the CSG format. The code was implemented using CUDA on Nvidia GPUs, and the performance was benchmarked against the MCNP code for a simple radiation shielding problem. Results showed that ARCHER worked properly and achieved impressive speedup due to highly parallel computing nature of the Nvidia GPUs compared to the MCNP code running on multi-core CPUs. Further optimization of the geometry module will be carried out using advanced geometry structures and variance reduction techniques to improve the precision and performance of ARCHER. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗
DOE OSTI2015

Numerical optimization of three-dimensional coils for NSTX-U

A tool for the calculation of optimal three-dimensional (3D) perturbative magnetic fields in tokamaks has been developed. The IPECOPT code builds upon the stellarator optimization code STELLOPT to allow for optimization of linear ideal magnetohydrodynamic perturbed equilibrium (IPEC). This tool has been applied to NSTX-U equilibria, addressing which fields are the most effective at driving NTV torques. The NTV torque calculation is performed by the PENT code. Optimization of the normal field spectrum shows that fields with n = 1 character can drive a large core torque. It is also shown that fields with n = 3 features are capable of driving edge torque and some core torque. Coil current optimization (using the planned in-vessel and existing RWM coils) on NSTX-U suggest the planned coils set is adequate for core and edge torque control. In conclusion, comparison between error field correction experiments on DIII-D and the optimizer show good agreement.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Exploiting variability for energy optimization of parallel programs

Here in this paper we present optimizations that use DVFS mechanisms to reduce the total energy usage in scientific applications. Our main insight is that noise is intrinsic to large scale parallel executions and it appears whenever shared resources are contended. The presence of noise allows us to identify and manipulate any program regions amenable to DVFS. When compared to previous energy optimizations that make per core decisions using predictions of the running time, our scheme uses a qualitative approach to recognize the signature of executions amenable to DVFS. By recognizing the "shape of variability" we can optimize codes with highly dynamic behavior, which pose challenges to all existing DVFS techniques. We validate our approach using offline and online analyses for one-sided and two-sided communication paradigms. We have applied our methods to NWChem, and we show best case improvements in energy use of 12% at no loss in performance when using online optimizations running on 720 Haswell cores with one-sided communication. With NWChem on MPI two-sided and offline analysis, capturing the initialization, we find energy savings of up to 20%, with less than 1% performance cost.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Enhancement of Synthetic Trichoderma -Based Enzyme Mixtures for Biomass Conversion with an Alternative Family 5 Glycosyl Hydrolase from Sporotrichum thermophile

Enzymatic conversion of lignocellulosic materials to fermentable sugars is a limiting step in the production of biofuels from biomass. We show here that combining enzymes from different microbial sources is one way to identify superior enzymes. Extracts of the thermophilic fungus Sporotrichum thermophile (synonym Myceliophthora thermophila) gave synergistic release of glucose (Glc) and xylose (Xyl) from pretreated corn stover when combined with an 8-component synthetic cocktail of enzymes from Trichoderma reesei. The S. thermophile extracts were fractionated and an enhancing factor identified as endo-β1,4- glucanase (StCel5A or EG2) of subfamily 5 of Glycosyl Hydrolase family 5 (GH5_5). In multi-component optimization experiments using a standard set of enzymes and either StCel5A or the ortholog from T. reesei (TrCel5A), reactions containing StCel5A yielded more Glc and Xyl. In a five-component optimization experiment (i.e., varying four core enzymes and the source of Cel5A), the optimal proportions for TrCel5A vs. StCel5A were similar for Glc yields, but markedly different for Xyl yields. Both enzymes were active on lichenan, glucomannan, and oat β-glucan; however, StCel5A but not TrCel5A was also active on β1,4-mannan, two types of galactomannan, and β1,4-xylan. Phylogenetically, fungal enzymes in GH5_5 sorted into two clades, with StCel5A and TrCel5A belonging to different clades. Structural differences with the potential to account for the differences in performance were deduced based on the known structure of TrCel5A and a homology-based model of StCel5A, including a loop near the active site of TrCel5A and the presence of four additional Trp residues in the active cleft of StCel5A. The results indicate that superior biomass-degrading enzymes can be identified by exploring taxonomic diversity combined with assays in the context of realistic enzyme combinations and realistic substrates. Substrate range may be a key factor contributing to superior performance within GH5_5.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

ELM control optimization for various ITER scenarios based on linear and quasi-linear figures of merit

For the purpose of better understanding type-I edge localized mode (ELM) control in ITER with resonant magnetic perturbation (RMP) fields, the plasma response to RMP is computed by a resistive full magneto-hydrodynamic model in toroidal geometry. Five scenarios designed for ITER are considered, ranging from the pre-nuclear to nuclear phases. The plasma response to RMP is quantified by the plasma surface displacement near the X-point of the divertor plasma and at the outboard mid-plane. The optimal coil configurations between two high- Q deuterium-tritium (DT) scenarios (at the same plasma current of 15 MA and the same magnetic field of 5.3 T but different fusion gains, Q = 5 and 10) are predicted to be similar. For the other ITER scenarios with similar edge safety factor q 95 ~ 3 to that of the baseline scenario, the optimal coil phasing is also similar. The optimization results are different for a half-current full-field (7.5 MA/5.3 T) scenario, largely due to the difference in q 95 . The RMP coil currents are also optimized to tailor the core vs edge toroidal torques exerted by the 3D RMP fields on the plasma column. Torque optimization, with various objective functions proposed in the study, is useful for minimizing the side effects of RMP on the plasma core flow in ITER, while still maintaining the ELM control capability. Full utilization of three rows of ELM control coils in ITER is found to be essential to ensure both flexibility and robustness of ELM control, in terms of both linear and quasilinear plasma responses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Bayesian optimization to design a novel x-ray shaping device

In radiation therapy, x-ray dose must be precisely sculpted to the tumor, while simultaneously avoiding surrounding organs at risk. This requires modulation of x-ray intensity in space and/or time. Typically, this is achieved using a multi leaf collimator (MLC) - a complex mechatronic device comprising over one hundred individually powered tungsten ‘leaves’ that move in or out of the radiation field as required. Here, an all-electronic x-ray collimation concept with no moving parts is presented, termed “SPHINX”: Scanning Pencil-beam High-speed Intensity-modulated X-ray source. SPHINX utilizes a spatially distributed bremsstrahlung target and collimator array in conjunction with magnetic scanning of a high energy electron beam to generate a plurality of small x-ray “beamlets.” A simulation framework was developed in Topas Monte Carlo incorporating a phase space electron source, transport through user defined magnetic fields, bremsstrahlung x-ray production, transport through a SPHINX collimator, and dose in water. This framework was completely parametric, meaning a simulation could be built and run for any supplied geometric parameters. This functionality was coupled with Bayesian optimization to find the best parameter set based on an objective function which included terms to maximize dose rate for a user defined beamlet width while constraining inter-channel cross talk and electron contamination. Designs for beamlet widths of 5, 7, and 10 mm 2 were generated. Each optimization was run for 300 iterations and took approximately 40 h on a 24-core computer. For the optimized 7-mm model, a simulation of all beamlets in water was carried out including a linear scanning magnet calibration simulation. Finally, a back-of-envelope dose rate formalism was developed and used to estimate dose rate under various conditions. The optimized 5–, 7–, and 10-mm models had beamlet widths of 5.1 , 7.2 , and 10.1 mm 2 and dose rates of 3574, 6351, and 10 015 Gy/C, respectively. The reduction in dose rate for smaller beamlet widths is a result of both increased collimation and source occlusion. For the simulation of all beamlets in water, the scanning magnet calibration reduced the offset between the collimator channels and beam centroids from 2.9 ±1.9 mm to 0.01 ±0.03 mm. A slight reduction in dose rate of approximately 2% per degree of scanning angle was observed. Based on a back-of-envelope dose rate formalism, SPHINX in conjunction with next-generation linear accelerators has the potential to achieve substantially higher dose rates than conventional MLC-based delivery, with delivery of an intensity modulated 100 x 100 mm 2 field achievable in 0.9 to 10.6 s depending on the beamlet widths used. Bayesian optimization was coupled with Monte Carlo modeling to generate SPHINX geometries for various beamlet widths. A complete Monte Carlo simulation for one of these designs was developed, including electron beam transport of all beamlets through scanning magnets, x-ray production and collimation, and dose in water. These results demonstrate that SPHINX is a promising candidate for sculpting radiation dose with no moving parts, and has the potential to vastly improve both the speed and robustness of radiotherapy delivery. A multi-beam SPHINX system may be a candidate for delivering magavoltage FLASH RT in humans.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2017

Optimization on fixed low latency implementation of the GBT core in FPGA

We present that in the upgrade of ATLAS experiment, the front-end electronics components are subjected to a large radiation background. Meanwhile high speed optical links are required for the data transmission between the on-detector and off-detector electronics. The GBT architecture and the Versatile Link (VL) project are designed by CERN to support the 4.8 Gbps line rate bidirectional high-speed data transmission which is called GBT link. In the ATLAS upgrade, besides the link with on-detector, the GBT link is also used between different off-detector systems. The GBTX ASIC is designed for the on-detector front-end, correspondingly for the off-detector electronics, the GBT architecture is implemented in Field Programmable Gate Arrays (FPGA). CERN launches the GBT-FPGA project to provide examples in different types of FPGA. In the ATLAS upgrade framework, the Front-End LInk eXchange (FELIX) system is used to interface the front end electronics of several ATLAS subsystems. The GBT link is used between them, to transfer the detector data and the timing, trigger, control and monitoring information. The trigger signal distributed in the down-link from FELIX to the front-end requires a fixed and low latency. In this paper, several optimizations on the GBT-FPGA IP core are introduced, to achieve a lower fixed latency. For FELIX, a common firmware will be used to interface different front-ends with support of both GBT modes: the forward error correction mode and the wide mode. The modified GBT-FPGA core has the ability to switch between the GBT modes without FPGA reprogramming. Finally, the system clock distribution of the multi-channel FELIX firmware is also discussed in this paper.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Diii-D Research Advancing The Physics Basis For Optimizing The Tokamak Approach To Fusion Energy

DIII-D physics research addresses critical challenges for operation of ITER and the next generation of fusion energy devices. This is done through a focus on innovations to provide solutions for high performance long pulse operation, coupled with fundamental plasma physics understanding and model validation, to drive scenario development by integrating high performance core and boundary plasmas. Substantial increases in off-axis current drive efficiency from an innovative top launch system for EC power, and in pressure broadening for Alfven eigenmode control from a co-/counter-Ip steerable off-axis neutral beam, all improve the prospects for optimization of future long pulse/steady state high performance tokamak operation. Fundamental studies into the modes that drive the evolution of the pedestal pressure profile and electron vs. ion heat flux validate predictive models of pedestal recovery after ELMs. Understanding the physics mechanisms of ELM control and density pumpout by 3D magnetic perturbation fields leads to confident predictions for ITER and future devices. Validated modeling of high-Z shattered pellet injection for disruption mitigation, runaway electron dissipation, and techniques for disruption prediction and avoidance including machine learning, give confidence in handling disruptivity for future devices. With this physics understanding and suite of actuators, a high poloidal beta optimized-core scenario with an internal transport barrier that projects nearly to Q=10 in ITER at 9 MA was coupled to a detached divertor, and a near Super H-mode optimized-pedestal scenario with co-Ip beam injection, was coupled to a radiative divertor. The Hybrid core scenario was achieved directly, without the need for internal flux pumping, using off-axis current drive actuators, and a controller to avoid mode locking and disruptions in the ITER baseline scenario, based on plasma response to probing 3D fields, was demonstrated. Finally innovative tokamak operation using a negative triangularity shape showed many attractive features for future pilot plant operation.

Fenstermacher, M.↗
DOE OSTI2012

Assessing the Performance and Scalability of a Novel Multilevel K-Nomial Allgather on CORE-Direct Systems

In this paper, we propose a novel allgather algorithm, Reindexed Recursive K-ing (RRK), which leverages flexibility in the algorithm's tree topology and ability to make asynchronous progress coupled with Core-Direct communication offload capability to optimize the MPI-Allgather for Core-Direct enabled systems. In particular, the RRK introduces a reindexing scheme which ensures contiguous data transfers while adding only a single additional send and receive operation for any radix, k, or communicator size, N. This allows us to improve algorithm scalability by avoiding the use of a scatter/gather elements (SGE) list on InfiniBand networks. The implementations of the RRK algorithm and its evaluation shows that it performs and scales well on Core-Direct systems for a wide range of message sizes and various communicator configurations.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2018

Graded Infill Structure of Wind Turbine Blade Accounting for Internal Stress in Big Area Additive Manufacturing

In additively manufactured (AM) components, infill structure significantly affects the mechanical performance of the final printed part. However, mechanical stress induced by operation loads has been so far neglected for infill patterning. Most slicers currently available in the market provide infill patterns that are uniform in shape and size regardless of the operational loading. We develop a design approach for infill patterns that accounts for the induced stress. This approach differs from topology optimization as it focuses on the porous infill, which allows the external shape of the printed part to remain intact. The proposed approach uses a computational stress analysis to control the distribution of the local density of the infill pattern. We have applied the approach to a wind turbine blade core with infill densities optimized based on the structural loads. The blade core is fabricated in our big area additive manufacturing (BAAM) system. To ensure less warpage and better inter-layer bonding, fast layer deposition is critical in BAAM system. We have optimized the tool path sequences to minimize the deposition time via the solution to the Chinese Postman Problem (CPP). For the application of wind turbine infill, the deposition from the CPP method is twice faster than the deposition from conventional slicing.

Kim, Pum↗