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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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NASA NTRS1985

Constitutive modeling and computational implementation for finite strain plasticity

This paper describes a simple alternate approach to the difficult problem of modeling material behavior. Starting from a general representation for a rate-tpe constitutive equation, it is shown by example how sets of test data may be used to derive restrictions on the scalar functions appearing in the representation. It is not possible to determine these functions from experimental data, but the aforementioned restrictions serve as a guide in their eventual definition. The implications are examined for hypo-elastic, isotropically hardening plastic, and kinematically hardening plastic materials. A simple model for the evolution of the 'back-stress,' in a kinematic-hardening plasticity theory, that is entirely analogous to a hypoelastic stress-strain relation is postulated and examined in detail in modeling finitely plastic tension-torsion test. The implementation of rate-type material models in finite element algorithms is also discussed.

Reed, K. W.↗

NASA NTRSDate not supplied

Solid-State Architecture Batteries for Enhanced Rechargeability and Safety (SABERS) Beyond Li-Ion: Technology to Enable Next-Generation Sustainable Electric

All-electric vertical take-off and landing vehicles (eVTOL) for urban air mobility (UAM) concepts face numerous challenging technical barriers before their introduction into the consumer marketplace. The primary barrier to overcome is developing an energy storage system that meets rigorous aerospace safety and performance criteria. The performance metrics for eVTOL vehicles are at least two times greater than those of electric ground vehicles. Furthermore, inherently non-flammable batteries are essential for the safe operation of commercial electric aero vehicles. The SABERS concept proposes a battery that meets the critical performance criteria by developing a solid-state architecture battery utilizing a high-capacity sulfur-selenium cathode and lithium metal anode. The combination of sulfur and selenium offers a balanced energy-to-power density ratio, which can be tailored to the specific application by altering the stoichiometric ratios of sulfur to selenium. This hybrid cathode will be developed using NASA-patented holey graphene technology as a highly conductive, ultra-lightweight electrode scaffold. A solid-state electrolyte will be used as a safe, non-flammable replacement for the highly flammable liquid organic electrolytes currently in SOA lithium-ion batteries. This solid-state lithium-sulfur/selenium cell will be designed in a serial stacking configuration to enable the dense packaging of the battery cells. The serial stacking configuration is termed a bipolar stack, which has the advantages of reducing overall cell weight, simplifying the interfaced connections for the cell, and minimizing the cooling requirements. Lastly, the optimization of battery components will occur through a robust and rigorous combination of various computational modeling techniques covering multiple length scales. The expected result will be a fully solid-state battery with operational temperatures up to 150°C, providing the required energy density, discharge rates, and inherent safety to meet the strict aerospace mission performance criteria. The SABERS team employed novel materials development, computational modeling, and design-of-experiments (DOE) optimization studies in their research. This presentation will show the results of these studies and demonstrate a feasible path for solid-state cells with a specific energy greater than 400 Wh/kg to enable electric aircraft.

Computational Modeling↗

DOE OSTI2017

Optimal Experimental Design Using a Consistent Bayesian Approach

We consider the utilization of a computational model to guide the optimal acquisition of experimental data to inform the stochastic description of model input parameters. Our formulation is based on the recently developed consistent Bayesian approach for solving stochastic inverse problems, which seeks a posterior probability density that is consistent with the model and the data in the sense that the push-forward of the posterior (through the computational model) matches the observed density on the observations almost everywhere. Given a set of potential observations, our optimal experimental design (OED) seeks the observation, or set of observations, that maximizes the expected information gain from the prior probability density on the model parameters. We discuss the characterization of the space of observed densities and a computationally efficient approach for rescaling observed densities to satisfy the fundamental assumptions of the consistent Bayesian approach. Finally, numerical results are presented to compare our approach with existing OED methodologies using the classical/statistical Bayesian approach and to demonstrate our OED on a set of representative partial differential equations (PDE)-based models.

42 ENGINEERING↗

NASA NTRS2016

Biomechanical Modeling of Split-leg Squat and Heel Raise on the Hybrid Ultimate Lifting Kit (HULK)

Long duration space travel will expose astronauts to extended periods of reduced gravity. Since gravity is not present to aid loading, astronauts will use resistive and aerobic exercise regimes for the duration of the space flight to minimize the loss of bone density, muscle mass and aerobic capacity that occurs during exposure to a reduced gravity environment. Unlike the International Space Station (ISS), the area available for an exercise device in the next generation of spacecraft is limited and therefore compact resistance exercise device prototypes are being developed. The Advanced Resistive Exercise Device (ARED) currently on the ISS is being used as a benchmark for the functional performance of these new devices. Biomechanical data collection and computational modeling aid the device design process by quantifying the joint torques and musculoskeletal forces that occur during exercises performed on the prototype devices. Computational models currently use OpenSim software, an open source code for musculoskeletal modeling, with biomechanical input data from subjects for estimation of muscle and joint loads. Subjects are instrumented with reflective markers for motion capture data collection while exercising on the Hybrid Ultimate Lifting Kit (HULK) prototype device. Ground reaction force data is collected with force plates under the feet and device loading is recorded through load cells internal to the HULK. This data is input into the OpenSim biomechanical model, which has been scaled to match the anthropometrics of the test subject, to calculate the loads on the body. Multiple exercises are performed and evaluated during a test session such as a full squat, single leg squat, heel raise and dead lift. Variables for these exercises include applied device load, narrow or wide foot stance, slow or fast cadence and the harness or long bar interface between the test subject and the device. Data from free weights are compared to the resistively loaded exercise device. The focus of this presentation is to summarize the results from the single-leg squat and heel raise exercises performed during three sessions occurring in 2015. Differences in loading configuration, cadence and stance produce differences in kinematics, joint toques and force and muscle forces.

computational modeling↗

DOE OSTI2024

In-depth analysis of solar models with high-metallicity abundances and updated opacity tables

Context. As a result of the high-quality constraints available for the Sun, we are able to carry out detailed combined analyses using neutrino, spectroscopic, and helioseismic observations. These studies lay the ground for future improvements of the key physical components of solar and stellar models because ingredients such as the equation of state, the radiative opacities, or the prescriptions for macroscopic transport processes of chemicals are then used to study other stars in the Universe. Aims. We study the existing degeneracies in solar models using the recent high-metallicity spectroscopic abundances by comparing them to helioseismic and neutrino data and discuss the effect on their properties of changes in the micro and macro physical ingredients. Methods. We carried out a detailed study of solar models computed with a high-metallicity composition from the literature based on averaged 3D models that were claimed to resolve the solar modelling problem. We compared these models to helioseismic and neutrino constraints. Results. The properties of the solar models are significantly affected by the use of the recent OPLIB opacity tables and the inclusion of macroscopic transport. The properties of the standard solar models computed using the OPAL opacities are similar to those for which the OP opacities were used. We show that a modification of the temperature gradient just below the base of the convective zone is required to remove the discrepancies in solar models, particularly in the presence of macroscopic mixing. This can be simulated by a localised increase in the opacity of a few percent. Conclusions. We conclude that the existing degeneracies and issues in solar modelling are not removed by using an increase in the solar metallicity, in contradiction to what has been suggested in the recent literature. Therefore, standard solar models cannot be used as an argument for a high-metallicity composition. While further work is required to improve solar models, we note that direct helioseismic inversions indicate a low metallicity in the convective envelope, in agreement with spectroscopic analyses based on full 3D models.

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1973

Application of digital computer APU modeling techniques to control system design.

Study of the required controls for a H2-O2 auxiliary power unit (APU) technology program for the Space Shuttle. A steady-state system digital computer program was prepared and used to optimize initial system design. Analytical models of each system component were included. The program was used to solve a nineteen-dimensional problem, and then time-dependent differential equations were added to the computer program to simulate transient APU system and control. Some system parameters were considered quasi-steady-state, and others were treated as differential variables. The dynamic control analysis proceeded from initial ideal control modeling (which considered one control function and assumed the others to be ideal), stepwise through the system (adding control functions), until all of the control functions and their interactions were considered. In this way, the adequacy of the final control design over the required wide range of APU operating conditions was established.

Bailey, D. A.↗

DOE OSTI2026

RCSB protein data Bank: Next‐generation advanced search for exploration of experimental structures and computed structure models

Abstract The Protein Data Bank (PDB), established in 1971, is the primary global, open‐access archive for experimentally determined 3D macromolecular structures (proteins, RNA, DNA). The research‐focused RCSB.org web‐portal provides access to these data alongside more than one million machine‐learning‐predicted structure models, greatly expanding the available structural landscape. Rapid growth of both experimental and computational structures has increased the need for powerful yet accessible search tools that serve a broad and diverse scientific community. Herein, we describe a redesigned RCSB Protein Data Bank RCSB.org Advanced Search capability that supports intuitive discovery of 3D structures through a unified interface. This interface integrates annotation‐, sequence‐, and 3D structure‐based searches, embeds an interactive 3D viewer, and incorporates curated biological knowledge, such as catalytic site definitions from Mechanism and Catalytic Site Atlas and ligand‐guided structural motifs, for constructing geometry‐driven queries. A new Chemical Search tool allows definition of chemical queries via an integrated drawing tool or standard identifiers, seamlessly combining them with annotation filters. By allowing query definition directly within spatial and chemical contexts, these search interfaces reduce the need for detailed knowledge of residue numbering, chain identifiers, or external cheminformatics software. This capability enables efficient exploration of structures, chemical diversity, and structure–function relationships across all life domains. The redesigned interfaces can be accessed directly at rcsb.org/search/advanced for Advanced Search and rcsb.org/search/chemical for Chemical Search.

Rose, Yana [Research Collaboratory for Structural ↗

NASA NTRS1995

Atmospheric environmental implications of propulsion systems

Three independent studies have been conducted for assessing the impact of rocket launches on the earth's environment. These studies have addressed issues of acid rain in the troposphere, ozone depletion in the stratosphere, toxicity of chemical rocket exhaust products, and the potential impact on global warming from carbon dioxide emissions from rocket launches. Local, regional, and global impact assessments were examined and compared with both natural sources and anthropogenic sources of known atmospheric pollutants with the following conclusions: (1) Neither solid nor liquid rocket launches have a significant impact on the earth's global environment, and there is no real significant difference between the two. (2) Regional and local atmospheric impacts are more significant than global impacts, but quickly return to normal background conditions within a few hours after launch. And (3) vastly increased space launch activities equivalent to 50 U.S. Space Shuttles or 50 Russian Energia launches per year would not significantly impact these conclusions. However, these assessments, for the most part, are based upon homogeneous gas phase chemistry analysis; heterogeneous chemistry from exhaust particulates, such as aluminum oxide, ice contrails, soot, etc., and the influence of plume temperature and afterburning of fuel-rich exhaust products, need to be further addressed. It was the consensus of these studies that computer modeling of interactive plume chemistry with the atmosphere needs to be improved and computer models need to be verified with experimental data. Rocket exhaust plume chemistry can be modified with propellant reformulation and changes in operating conditions, but, based upon the current state of knowledge, it does not appear that significant environmental improvements from propellant formulation changes can be made or are warranted. Flight safety, reliability, and cost improvements are paramount for any new rocket system, and these important aspects cannot be compromised. A detailed environmental cost-benefit-risk analysis must be conducted before any new chemistry or changes in rocket operating conditions should be seriously considered for any future space or defense applications. This paper presents a summary of the results of environmental assessments contained in these independent studies.

Mcdonald, Allan J.↗

NASA NTRS2013

The Evaluation of a Test Device for Human Occupant Restraint (THOR) Under Vertical Loading Conditions: Part 1 - Experimental Setup and Results

A series of 16 vertical tests were conducted on a Test Device for Human Occupant Restraint (THOR) - NT 50th percentile Anthropomorphic Test Device (ATD) at NASA Langley Research Center (LaRC). The purpose of the tests conducted at NASA LaRC was threefold. The first was to add vertical response data to the growing test database for THOR-NT development and validation. Second, the THOR-NT analytical computational models currently in development must be validated for the vertical loading environment. The computational models have been calibrated for frontal crash environments with concentration on accurately replicating head/neck, thoracic, and lower extremity responses. Finally, familiarity with the THOR ATD is necessary because NASA is interested in evaluating advanced ATDs for use in future flight and research projects. The THOR was subjected to vertical loading conditions ranging between 5 and 16 g in magnitude and 40 to 120 milliseconds (msec) in duration. It was also tested under conditions identical to previous tests conducted on the Hybrid II and III ATDs to allow comparisons to be made. Variations in the test setup were also introduced, such as the addition of a footrest in an attempt to offload some of the impact load into the legs. A full data set of the THOR-NT ATD will be presented and discussed. Results from the tests show that the THOR was largely insensitive to differences in the loading conditions, perhaps due in part to their small magnitudes. THOR responses, when compared to the Hybrid II and III in the lumbar region, demonstrated that the THOR more closely resembled the straight spine Hybrid setup. In the neck region, the THOR behaved more like the Hybrid III. However in both cases, the responses were not identical, indicating that the THOR would show differences in response than the Hybrid II and III ATDs when subjected to identical impact conditions. The addition of a footrest did not significantly affect the THOR response due to the nature of how the loading conditions were applied.

Littell, Justin D.↗

NASA NTRS1987

Structural analysis demonstration of constitutive and life models

The overall objective of this program is to demonstrate the applicability of NASA-developed advanced constitutive and life damage models for calculating cyclic structural response and crack initiation in selected components of reusable space propulsion systems. The computer model resulting from this program will enable the user to produce an accurate life prediction of hot gas path, life limiting components of propulsion systems such as the space shuttle main engine (SSME). Previously developed computer models addressing constitutive modeling and life damage will be combined in an advanced finite element analysis to generate a sophisticated baseline life prediction program. A material data base will be established for the constitutive and life models parametrically involving temperature, strain range, strain rate, mean strain/stress, and dwell time. The verified computer program will be used to accomplish the life predictions of three SSME critical components as evidence of the model functionality.

Bechtel, G.↗

DOE OSTI2021

BETO 2021 Peer Review - Advanced Catalyst Synthesis and Characterization (ACSC) Project WBS 2.5.4.304; 303; 305

The Advanced Catalyst Synthesis and Characterization (ACSC) project, in close collaboration with the Chemical Catalysis for Bioenergy (ChemCatBio) Consortium enabling projects, CatCost, and the Engineering of Catalyst Scale-Up project, (1) provides fundamental insight into working catalysts leading to actionable recommendations for all of the ChemCatBio catalysis projects, (2) addresses overarching catalysis challenges central to the ChemCatBio Consortium, and (3) adapts and applies new synthesis methodologies and in situ/operando characterization capabilities to meet the evolving needs of the catalysis projects. The outcome is a transition from empirical catalyst development to rational design through the prediction of materials with targeted properties based on advanced characterization combined with computational modeling, and the synthesis of next generation catalysts with predicted structures that yield demonstrated improvements in catalytic performance. In FY18, the ACSC helped to demonstrate the utility of the complete catalyst and process development cycle for dimethyl ether to high-octane gasoline over metal-modified zeolite catalysts for the Upgrading of C1 Building Blocks project, and in FY21 will leverage capabilities, expertise, and computational models established for this effort to target next-generation catalysts for ethanol to distillates for the Upgrading of C2 Intermediates project with enhanced performance in half the time.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

NASA NTRS1992

A cislunar guidance methodology and model for low thrust trajectory generation

A guidance methodology for generating low-thrust cislunar trajectories was developed and incorporated in a computer model. The guidance methodology divides the cislunar transfer into three phases. Each phase is discussed in turn. To establish the effectiveness of the methodology and algorithms the computer model generated three example cases for the cislunar transfer of a low-thrust electric orbital transfer vehicle (EOTV). Transfers from both earth orbit to lunar orbit and from lunar orbit back to earth orbit are considered. The model allows the determination of the low-thrust EOTV's time-of-flight, propellant mass, payload mass, and thrusting history.

Korsmeyer, David J.↗

DOE OSTI2020

Lagrangian simulations of spray interaction with a surface using a stochastic multi-regime impingement model

Modeling of spray impingement upon the piston or cylinder surface is important for hydrocarbon emission and soot predictions in high-fidelity simulation of internal combustion engines with direct injections. Due to the complexity of the physical process of spray impingement, current computational models heavily rely on the empirical studies which involve large uncertainties. A computational model is presented for spray impingement on solid walls in general computational fluid dynamics (CFD) simulations. The model adopts the Marmanis-Thoroddsen theory for determining the number of secondary droplets and a stochastic method for calculating the velocities of the secondary droplets. The numerical methods and parallel implementation of the impingement model are presented in detail. The model is implemented in Grit, which is a recently developed CPU/GPU performance-portable Lagrangian particle library, for accelerating spray simulations. The model and its implementation are tested for examples of spray impingements on flat and smooth surfaces with different impingement angles.

Ge, Wenjun↗

NASA NTRS1988

Partitioning of regular computation on multiprocessor systems

Problem partitioning of regular computation over two dimensional meshes on multiprocessor systems is examined. The regular computation model considered involves repetitive evaluation of values at each mesh point with local communication. The computational workload and the communication pattern are the same at each mesh point. The regular computation model arises in numerical solutions of partial differential equations and simulations of cellular automata. Given a communication pattern, a systematic way to generate a family of partitions is presented. The influence of various partitioning schemes on performance is compared on the basis of computation to communication ratio.

Lee, Fung Fung↗

NASA NTRS1990

Partitioning of regular computation on multiprocessor systems

Lee, Fung F.↗

DOE OSTI2017

Enhancing the physical modeling capability of open-source MFIX-DEM software for handling particle size polydispersity: Implementation and validation

Multiphase flows are ubiquitous in many industrial processes. The inherent coupling of different phases poses many unique challenges in predicting and effectively controlling these processes. Hence, computational modeling and simulation offers a viable approach to overcome these challenges. Here in this study, we present recent development efforts for enhancing the physical modeling capabilities of an open-source computational modeling tool for real life industrial multiphase processes by enabling particle-size polydispersity and demonstrating with an associated validation study. The proposed implementation was performed in MFIX open-source framework due to its unique feature of tightly integrated computational fluid dynamics and discrete element method solvers for simulating coupled continuum fluid and granular flows. We have implemented the polydispersity feature in a minimally invasive way and provided means to allow easy specification of an arbitrary particle size distribution function, which also enables the user to easily handle an arbitrary number of solid phases, each possessing a distinct arbitrary particle-size distribution. To establish the credibility of improvements, we have carried out a preliminary verification and validation (V&V) study for the polydispersity feature by employing a hopper bin discharge problem, which is frequently encountered in industrial applications. Specifically, two types of micro-glass beads with distinct size distributions are used to fill the hopper in two possible packing arrangements, i.e., well-mixed and layered configurations, with varying mass (particle number) ratios. The experimentally obtained discharge dynamics (e.g., normalized discharge mass fraction for one of the phases versus the overall discharge mass fraction) for different systems is found to be in excellent agreement with the corresponding simulation results.

42 ENGINEERING↗

NASA NTRS1984

Concentrator optical characterization using computer mathematical modelling and point source testing

The optical characteristics of a paraboloidal solar concentrator are analyzed using the intercept factor curve (a format for image data) to describe the results of a mathematical model and to represent reduced data from experimental testing. This procedure makes it possible not only to test an assembled concentrator, but also to evaluate single optical panels or to conduct non-solar tests of an assembled concentrator. The use of three-dimensional ray tracing computer programs to calculate the mathematical model is described. These ray tracing programs can include any type of optical configuration from simple paraboloids to array of spherical facets and can be adapted to microcomputers or larger computers, which can graphically display real-time comparison of calculated and measured data.

Dennison, E. W.↗

DOE OSTI2024

Federated Access from DOE Labs to Distributed Storage in the EIC Era of Computing

The Electron Ion Collider (EIC) collaboration and future experiment is a unique scientific ecosystem within Nuclear Physics as the experiment starts right off as a crosscollaboration between Brookhaven National Lab (BNL) & Jefferson Lab (JLab). As a result, this muti-lab computing model tries at best to provide services accessible from anywhere by anyone who is part of the collaboration. While the computing model for the EIC is not finalized, it is anticipated that the computational and storage resources will be made accessible to a wide range of collaborators across the world. The use of federated ID seems to be a critical element to the strategy of providing such services, allowing seamless access to each lab site computing resources. However, providing Federated access to a Federated storage is not a trivial matter and has its share of technical challenges. In this contribution, we focus on the steps we took towards the deployment of a distributed object storage system that integrates with Amazon S3 and Federated ID. We will first cover for and explain the first stage storage solutions provided to the EIC during the detector design phase. Our initial test deployment consisted of Lustre storage using MinIO, hence providing an S3 interface. High Availability load balancers were added later to provide the initial scalability it lacked. Performance of that system will be shown. While this embryonic solution worked well, it had many limitations. Looking ahead, the Ceph object storage is considered a top-of-the-line solution in the storage community - since the Ceph Object Gateway is compatible with the Amazon S3 API out of the box, our next phase will use a native S3 storage. Our Ceph deployment will consist of erasure coded storage nodes to maximize storage potential along with multiple Ceph Object Gateways for redundant access. We will compare performance of our next stage implementations. Finally, we will present how to leverage OpenID Connect with the Ceph Object Gateway’s to enable Federated ID access. We hope this contribution will serve the community needs as we move forward with cross-lab collaborations and the need for Federated ID access to distributed compute facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗