Search NASA⌕ Search

SEARCH · Search NASA

Results for “Computer Tool”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Biological Electron Transfer and Catalysis EFRC

The focus of the Biological Electron Transfer and Catalysis (BETCy) EFRC research is elucidating mechanisms of conversion of electrochemical potential into chemical bond energy and is organized into two integrated Thrusts: Electron Bifurcation Catalysis and Electron Transfer Kinetics. We are developing a collective knowledge of metalloenzymes as models for redox reactions by applying physical science and computational tools to characterize biochemical reactions catalyzed by multi- subunit enzymes harboring arrays of iron-sulfur clusters and flavin cofactors. Understanding these mechanisms is central to overcoming the thermodynamic barriers that currently limit production of reduced products and fuels. Biological systems have elegant strategies for converting electrochemical potential energy into chemical bond energy (e.g., C-H, H-H, and N-H) stored in reduced compounds that can serve as advanced biofuels. One significant limitation for the production of highly reduced compounds is that their production in natural and industrial processes relies on low oxidation-reduction potential chemicals as feedstocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Generalized wakefield of a microbunched electron cooler

In a previous note [1] we developed theoretical and computational tools for the study of microbunched electron cooling (MBEC [2]) in the three-dimensional regime. In this context, we were able to treat the key space charge effect in a rigorous fashion by taking explicitly into account the point-charge nature of the particles involved (electrons and hadrons). In this report, we build upon our earlier analysis by taking into consideration previously neglected effects that can cause Landau damping in the amplifier section (such as focusing, betatron oscillations and the angular spread of the electron beam). Beginning with the theoretical aspect of this work, we use our modified and expanded tools in order to calculate and study the generalized, point-hadron wakefield of the system, an important quantity that affects the cooling performance.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

Transformational Sorbent Materials for a Substantial Reduction in the Energy Requirement for Direct Air Capture of CO 2

InnoSepra’s project, “Transformational Sorbent Materials for a Substantial Reduction in the Energy Requirement for Direct Air Capture of CO 2 ,” utilized computational tools, materials characterization, and lab scale testing to optimize previously identified materials to determine their performance under direct air capture conditions. InnoSepra utilized the test results to determine the energy required for regeneration and to develop a high-level process design/analysis to demonstrate the application of developed materials for direct air capture which could be utilized for future techno-economic and life-cycle analyses to fully assess the potential of the materials for direct air capture. InnoSepra also updated the State Point Data Table and completed the environmental, health, and safety (EH&S) Risk Assessment.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2024

Identifying Performance Advantaged Biobased Chemicals Utilizing Bioprivileged Molecules

Two technology areas were advanced; a) novel molecules with improved performance in the end use application of organic corrosion inhibitors and flame retardant nylon polymers and b) development of a systematic process for identifying biomass-derived molecules with improved performance in end use applications. In total 17 novel organic corrosion inhibitors were identified that had significantly better performance than the commercial reference organic corrosion inhibitor and 7 novel nylons were synthesized with improved flame retardant properties relative to standard nylon-6,6. While an end-to-end systematic process for identifying biomass-derived molecules with improved end use performance was not completed, important progress was made computational tools for mining chemical structures from the literature and databases as well as establishing reaction network generation algorithms to aid in the discovery of novel molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Ion Channel Laser Based on Direct Laser Acceleration of a Shaped Beam Driver (Final Technical Report)

The main focus of our research was to understand the synergies between an electron bunch and a laser pulse when the two co-propagate through the plasma. We have clearly demonstrated using theoretical and computational modeling that the propagation distance of both the bunch and the laser pulse could be extended. The ability of the combined bunch/pulse system to extend the propagation distance and the size of the plasma bubble enables highly-efficient sources of relativistic electrons. As pointed out by the Plasma Decadal Study, such electron sources can be used for generating extremely bright x-rays for a variety of applications can serve as probes and diagnostics for other plasma experiments: high energy density (HED) sciences, inertial confinement fusion (ICF), and potentially Fusion Materials and Technology (FM&T). Development of advanced diagnostics of plasma-based accelerators is yet another key area identified by recent reports. Even broader security and medical applications of compact accelerator-based radiation sources, such as very high energy electron (VHEE) sources for FLASH radiobiology, have been identified by a recent multi-agency panel. A number of key technical issues were considered and successfully resolved during the course of the grant. Those include: beam loading effect of both the driver and witness bunches on the wake, laser channeling by the bunch, and the direct laser acceleration (DLA) of the driver bunch by the laser pulse. To demonstrate clear synergy, we were able to ascertain that the total energy gain of a witness bunch in the wake of the combined bunch/laser complex is large than the sum of the energy gains in the wake of the laser pulse alone, and the driver bunch alone. We have also demonstrated that not only the energy gain is improved, but the energy spread is not sacrificed. To carry out these simulations, we have to develop a range of in-house computational tools, including a fully-3D code WAND-PIC.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Milestone Report for MS8: Extend Quantitative Brine and CO 2 Leakage Calculations

This report summarizes results of the risk analysis and characterization of CO 2 and brine leakage potential of Farnsworth Unit (FWU) wells. U.S. DOE’s National Risk Assessment Partnership (NRAP) program works on quantitatively assess long-term environmental risks amidst significant geologic uncertainty and variability. NRAP risk assessment and computational tools are developed to quantify uncertainties and calculate risk associated with geologic sequestration of carbon dioxide (CO 2 ). For this study, we have developed a workflow from University of Utah’s physics-based reservoir simulators to performing leakage calculations using NRAP Tools. NRAP tools (NRAP-IAM-CS, RROM-Gen) are used to conduct leakage risk analysis based on Eclipse simulation results, and characterize wellbore leakage at the Farnworth Site. This report summarizes results of the risk analysis and characterization of CO 2 and brine leakage potential of Farnsworth Unit (FWU) wells.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Nuclear Data: What is the big deal? [Slides]

This presentation begins with a look at the practical application: differential and integral data. It also includes a nuclear data evaluation: cross section formalisms, data processing and cross section library generation, computer tools, and criticality safety assessment: nuclear data. The presentation ends with some concluding remarks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Small arms suppression project (LLNL final report)

US Special Operations Command (USSOCOM) was seeking a technological leap in small firearms weapon suppressor technology, because anticipated enemy capabilities are requiring the operators to have smaller detection cross sections to ensure the safe execution of missions. Suppressors have been developed almost exclusively through trial-and-error methods since the time of the original design by Hiram Maxim over one hundred years ago. Consequently USSOCOM deemed it prudent to perform a physicsbased study of weapon suppression to understand performance limits and possibly identify breakthrough technologies. Lawrence Livermore National Laboratory’s (LLNL’s) high performance production level computational tool called ALE3D (Arbitrary Lagrangian-Eulerian 3D and 2D) has unique physics models and numerical algorithms for modeling suppressor dynamics. The flexible and extendable code framework supports fully integrated hydrodynamics, heat transfer, solid and fluid dynamics, and chemistry that can be applied to simulating propellant-driven motion of a bullet down a gun barrel, the transfer of heat from the burning propellant to the barrel and suppressor, the chemistry of muzzle flash, and the shock/acoustic/optical signatures in the near-field. LLNL’s originally anticipated role was to augment ALE3D for this task, by developing the software and analysis methodologies specific to the simulation of blast and muzzle flash phenomena. It was believed that insights provided by our ALE3D simulations in tandem with a coordinated experimental component by our other team members from Oak Ridge National Laboratory (ORNL) and the U. S. Army Armament, Research, Development and Engineering Center (ARDEC), would have excellent prospects of yielding useful suppressor design improvements that could be transitioned to industry and utilized by US Special Operations Command. The three year effort has come to fruition with the development of revolutionary suppressor designs that far outperform any previous or current design by anyone outside this multi-lab team.

42 ENGINEERING↗
DOE OSTI2024

The Compelling Need for a Mid-Scale Stellarator Facility

In the pursuit of the goal of commercial fusion as an abundant and safe source of energy, the stellarator is a leading concept with compelling attractiveness and demonstrated performance. A new mid-size stellarator is needed to retire risks and innovate towards a high performance, economically attractive, stellarator Fusion Pilot Plant. In this presentation we, as a community of US researchers from Universities, National Laboratories, and Private Industry, involved in studying the stellarator concept, lay out the programmatic and technical motivation for a new and modern mid-size stellarator research facility. A new mid-scale stellarator is needed to realize the potential predicted by a solid body of theory and simulation along with advances in computational tools for optimization and non-linear turbulence modeling. Notably, it is possible to combine the advantages of the stellarator (steady state, no current drive, no disruptions) with the good confinement regularly achieved in tokamaks. The top priorities for experimental work, and the motivation for a mid-scale stellarator experiment are: turbulence control, non-resonant divertor, MHD stability at large beta, confinement of fast particles, and coil simplification. A new mid-size quasi-symmetric stellarator, built as a user facility, would complement existing research at Wendelstein 7-X and LHD and strongly augment private industry. It would provide a program of innovative research, concept validation, theoretical advancement, and workforce development. Growing support and interest for stellarators by the fusion community and private industry affirms this rationale.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Electron Cloud Simulations in the Fermilab Booster

As part of Fermilab's Proton Improvement Plan-II (PIP-II), the Fermilab Booster synchrotron will operate at a higher intensity, increasing from 4.5×1012 to 6.7×1012 protons per pulse [ppp]. A potential challenge for achieving high-intensity performance arises from rapid transverse instabilities induced by electron cloud (EC). This research presents EC simulations using PyECLOUD, which is an advanced computational tool that incorporates measurements of the secondary electron yield (SEY) from the Booster's combined function magnet material. By systematically varying beam parameters in PyECLOUD, such as bunch structure, bunch length, and intensity, the EC effects on beam stability and overall performance of Booster can be predicted.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

Dislocation line tension model to improve understanding of the effects of hydrogen on the deformation of structural materials

Decarbonization efforts highlight hydrogen as an attractive alternative to fossil fuels, but its tendency to embrittle structural metals demands careful consideration when designing hydrogen infrastructure. Moreover, the mechanisms by which hydrogen degrades these materials are still being elucidated. The current work develops new computational tools to quantify the different contributions of hydrogen to the energy barrier of cross-slip, a key deformation mechanism. Novel features are implemented to a line tension model, which include the use of non-singular dislocation interactions, character-dependent dislocation energies and simulations of the constriction configurations. A new molecular dynamics technique is developed to calculate the interaction energy between the partials of a dissociated dislocation via fixing the centers of mass of the regions below and above the Shockley partials and performing time-averaged calculations. Hydrogen is found to impact the stacking fault width of dislocations in different ways depending on their characters: it decreases for dislocations with a character θ > 30°, remains unchanged for θ = 30° and increases for θ < 30°. The latter regime is a newly identified mechanism by which hydrogen inhibits cross-slip. Moreover, formation of nano-hydrides is predicted to occur around screw dislocations for high hydrogen concentrations, a phenomenon previously identified only in dislocations with an edge component. If nano-hydrides develop, their influence extending the equilibrium stacking fault width and increasing both the constriction and cross-slip energy barriers dominate over all other hydrogen contributions. The theory and tools developed will pave the way towards a comprehensive understanding of hydrogen-dislocation interactions in structural metals.

08 HYDROGEN↗
DOE OSTI2024

FY24: Progress Report on the MELCOR Modeling of the Liquid Salt Test Loop

This report outlines the activities conducted in FY24 focused on updating the liquid salt test loop (LSTL) model through the integration of a new test section featuring 16 radial tubes coupled to a filter section. Some comparative analyses of the updated model with existing experimental data for the LSTL was made and benchmarked against other computational tools, such as the ORNL code, SAM. These actions are part of a comprehensive validation effort and promote collaboration among laboratories participating in the Molten Salt Reactor (MSR) campaign.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Ecosystems and Networks Integrated with Genes and Molecular Assemblies (ENIGMA): Molecular and Computational Technologies for Environmental Microbiology (Final Scientific/Technical Report)

The ENIGMA science focus area (SFA) is a multi-disciplinary, multi-institutional research effort focused on addressing foundational knowledge gaps in environmental microbial communities by studying groundwater and sediment microbiomes in the shallow subsurface at the contaminated Oak Ridge Reservation (ORR). We seek to discover and characterize the reciprocal interactions between the microbial communities and the geochemical and geophysical parameters of the shallow subsurface within the contamination plume. The primary goal of this subcontract was to develop experimental and computational tools to advance our understanding of microbial adaptation and community assembly in contaminated environments, with specific efforts in high-throughput genomic methods, microbial ecology tools, and studies of heavy metal contamination impacts.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Harnessing photoautotroph-methanotroph interactions for biogas conversion to fuels and chemicals using binary consortia (Project Final Technical Report)

Industrial, municipal, and agricultural waste streams containing stranded organic carbon represent a significant and underutilized feedstock to produce fuels and chemicals. With anaerobic digestion deployed at large scales to capture organic waste streams, over 6 million tons of biogas are available today. However, the utilization of biogas represents a significant challenge due to its low pressure and presence of contaminants such as H 2 S, ammonia, and volatile organic carbon compounds. To tap into this immense potential, effective biotechnologies that co-utilize both CO 2 and CH 4 are needed. Recent studies demonstrated that, in nature, microbial communities have developed a highly efficient way to recover energy and capture carbon from both CH 4 and CO 2 through metabolic coupling of methane oxidation to oxygenic photosynthesis. Using two synthetic methanotroph – photoautotroph (M-P) co-cultures that exhibit stable growth under a broad range of cultivation conditions, in this project we proposed to harness the interspecies interactions within these cocultures for biogas conversion to fuels and chemicals. To facilitate this overarching objective, we aim to develop experimental and computational tools to gain qualitative and quantitative understandings on the interactions and dynamics of the coculture at both systems and molecular levels, and to validate our findings through experiments and mutant development. The fundamental understanding on the interactions and dynamics of the photoautotroph-methanotroph will lay the foundation for the design and optimization of synthetic binary consortia for production of fuels and chemicals from biogas. We expect the knowledge gained from this project may be generally applicable to other cross-feeding binary consortium, and the tools developed can be adapted to study the interactions and dynamics of other multi-organism platforms.

09 BIOMASS FUELS↗
DOE OSTI2024

Gas-Phase Oxidation Mechanisms of Nitrogen-Containing Organic Compounds

Nitrogen-containing organic molecules play essential roles in nearly every aspect of chemistry. The importance of these species within gas-phase chemistry has increased in recent years, due to their emissions from wildfires, crude biofuels, ammonia combustion, and CO 2 capture facilities. However, there is a lack of detailed relevant mechanistic and kinetic studies of N-compounds, resulting in poor representation of these pathways within chemical models. In this report, we detail our exploration of the gas-phase oxidation mechanisms of pyrrole, imidazole, pyrrolidine, methylamine, and dimethylamine, done by employing multiplexed VUV photoionization mass spectrometry coupled with KinBot, a computational tool that automatically explores multi-well potential energy surfaces. Overall, we vastly expanded the known gas-phase oxidation mechanisms and chemical kinetics of these species. This work will improve the accuracy and completeness of atmospheric and combustion chemistry models, ultimately leading to better-informed decision-makers in the energy and environmental sectors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Evaluation of DED and LPBF Fe-based Alloys Process Application Envelopes based on Performance, Process Economics, Supply Chain Risks, and Reactor-specific Targeted Components

The U.S. Department of Energy (DOE), Office of Nuclear Energy (NE), Advanced Materials and Manufacturing Technologies (AMMT) program aims to develop extreme-environment materials solutions for use in the deployment of advanced nuclear reactors and the sustainment of the current fleet. To achieve this objective, a combination of experiment, a computational tool, and machine learning (ML) for the design of materials is adopted for the maturation of materials for nuclear technology. Through advanced manufacturing techniques such as laser powder bed fusion (LPBF) and laser powder direct energy deposition (LP-DED), components with complex geometries can be fabricated with reduced time and effort. Such advanced manufacturing methods can also provide the opportunity to improve materials performance through optimized microstructures and mechanical properties. However, existing engineering alloys are not always well suited for fabrication with additive manufacturing (AM), as their compositions have been tuned to optimize fabrication via conventional methods. Thus, similar alloys with modified compositions that are better suited for AM can be studied for improved performance. Over the past three years, the AMMT teams from Argonne National Laboratory (ANL) and Pacific Northwest National Laboratory (PNNL) studied various known Fe-based alloys by evaluating their initial printability using LPBF, and an AMMT-developed down-selection and decision matrix reduced the number of alloys to be studied from six to three in fiscal year (FY) 2024. Additionally, in FY 2024, for parallel evaluation, these three alloys were studied using LPDED. While LPBF is better for small- to medium-sized components with high detail and internal features, LP-DED combines a material feed system to place the powder onto the exact spot where the laser will melt the material. This AM method can be easily scaled to extremely large components and provides high build rate speeds compared to those of conventional LPBF systems. Additionally, DED is a better choice for complex geometries and compositional gradients.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Self-Organization of Plasma-Material Interfaces

The primary goals of the project are a) improve the understanding of transport processes, chemical reactions and plasma-driven self-organization such as stratification and filamentation, formation of anode spots, liquid droplets ejection from cathodes, and plasma electrolysis, b) utilize and share among the project participants computational tools developed by the participants to understand plasma-based surface functionalization and plasma-enabled pattern nucleation in a wide range of scales from nano- to millimeters, and c) use experimental methods and facilities available at the University of Alabama in Huntsville (UAH) and Sandia National Laboratories (SNL) to understand and control plasma processes, reaction pathways and the electric nature of self-organization of the plasma-exposed interface structures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗