1520 Poster Set 2 of 5: Characterization of structural response of systems and materials in shock force and pressure environments.
Abstract not provided.
Farrow, Darcie↗
SEARCH · Engineering Papers
Results for “structural settings”
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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Variational design principles for nonequilibrium colloidal assembly
Using large deviation theory and principles of stochastic optimal control, we show that rare molecular dynamics trajectories conditioned on assembling a specific target structure encode a set of interactions and external forces that lead to enhanced stability of that structure. Such a relationship can be formulated into a variational principle, for which we have developed an associated optimization algorithm and have used it to determine optimal forces for targeted self-assembly within nonequilibrium steady-states. We illustrate this perspective on inverse design in a model of colloidal cluster assembly within linear shear flow. We find that colloidal clusters can be assembled with high yield using specific short-range interactions of tunable complexity. Shear decreases the yields of rigid clusters, while small values of shear increase the yields of nonrigid clusters. The enhancement or suppression of the yield due to shear is rationalized with a generalized linear response theory. Furthermore, by studying 21 unique clusters made of six, seven, or eight particles, we uncover basic design principles for targeted assembly out of equilibrium.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Thermal structure of the atmosphere of Venus
The available data sets determining the thermal structure are critically discussed and combined into a mean model. The implications of the oberved contrasts for atmospheric motions, on small and large scales, are discussed. Greenhouse models which allow a convective atmosphere below 35 to 50 km give a reasonable explanation of the high surface temperature. Surprisingly, however, the deep atmosphere is generally stable. The radiative imbalance thus drives the general circulation rather than local convection. A distinct tropopause occurs at the cloud tops. Above this, the atmosphere is very stably stratified and not far from radiative equilibrium. Gravity waves are present. The upper atmosphere, with its very large day-night temperature contrast, must be in motion away from the sun, but velocities are strongly limited to a sizable viscous dissipation.
Seiff, A.↗
Complete definition of 𝑁 →Δ transition generalized parton distributions
We revisit the definition of the leading-twist chiral-even generalized parton distributions (GPDs) for 𝑁 →Δ baryon transitions. We identify and address deficiencies in previous definitions of the transition GPDs inspired by the transition form factors of the vector and axial vector currents. Through systematic analysis of all possible covariant structures, respecting discrete symmetries and the baryon spinor equations of motion, we derive complete sets of independent structures for the transition matrix elements of the vector and axial vector partonic operators. They contain additional structures proportional to the light-cone vector, corresponding to transition GPDs of vanishing first moment, which were not included in previous parametrizations. Their presence is confirmed independently by the light-front multipole expansion and the cross-channel SO(3) partial-wave analysis of the transition matrix elements. Our analysis provides a complete definition of the 𝑁 →Δ transition GPDs for use in theoretical and phenomenological studies.
baryons↗
Advanced Materials & Manufacturing Technology (AMMT): Process understanding for qualifying LPBF 316H SS
Investigations were conducted in fiscal years (FY) 2023 and 2024 to gather relevant data sets addressing challenges related to qualifying 316H stainless steel (SS) for use in future nuclear reactors. This work was a collaborative effort involving researchers from Idaho National Laboratory (INL), Argonne National Laboratory (ANL), and Oak Ridge National Laboratory (ORNL). Key outcomes included: • Development of process-structure-property data sets to better understand the relationships between manufacturing processes, material structure, and performance characteristics. • Establishment of an in-situ monitoring system to link these various data sets together. • Detailed characterization of the raw material feedstock to further strengthen the understanding of process-structure and process-property relationships. Building on this foundation, in FY25 there was interest in exploring the behavior of additively manufactured 316H SS under different test conditions to support the overall material qualification process. Los Alamos National Laboratory (LANL) was tasked with providing specimen samples to the collaborating labs, who then conducted a round-robin study examining factors like selective heat treatment, low-cycle fatigue (LCF), and tensile-creep (T-C) properties. Additionally, high-temperature differential scanning calorimetry (DSC) was performed by LANL to better understand how the material's thermal characteristics change as it is heated up to the melting point. This provided a more comprehensive understanding of the material's behavior. The combined results from these investigations could potentially be used to support the inclusion of 316H stainless steel in Section III, Division 5 of the relevant codes and standards, allowing its use in future nuclear reactor applications.
36 MATERIALS SCIENCE↗
TeraChem protocol buffers ( TCPB ): Accelerating QM and QM/MM simulations with a client–server model
The routine use of electronic structures in many chemical simulation applications calls for efficient and easy ways to access electronic structure programs. Here, we describe how the graphics processing unit (GPU) accelerated electronic structure program TeraChem can be set up as an electronic structure server, to be easily accessed by third-party client programs. We exploit Google’s protocol buffer framework for data serialization and communication. The client interface, called TeraChem protocol buffers (TCPB), has been designed for ease of use and compatibility with multiple programming languages, such as C++, Fortran, and Python. To demonstrate the ease of coupling third-party programs with electronic structures using TCPB, we have incorporated the TCPB client into Amber for quantum mechanics/molecular mechanics (QM/MM) simulations. The TCPB interface saves time with GPU initialization and I/O operations, achieving a speedup of more than 2× compared to a prior file-based implementation for a QM region with ~250 basis functions. We demonstrate the practical application of TCPB by computing the free energy profile of p-hydroxybenzylidene-2,3-dimethylimidazolinone (p-HBDI - )—a model chromophore in green fluorescent proteins—on the first excited singlet state using Hamiltonian replica exchange for enhanced sampling. All calculations in this work have been performed with the non-commercial freely-available version of TeraChem, which is sufficient for many QM region sizes in common use.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Repair of boron/aluminum composites
A program was performed to determine the repairability of boron/aluminum aerospace structural components. During the program, a list of repair guidelines was prepared to aid in determining the proper repair techniques for a given structure. These guidelines included specifying types of repair material and their applicability, corrosion prevention procedures, design criteria, and inspection criteria. Six sets of boron/aluminum structural components were repaired and tested to compare as-fabricated and repaired performance. The specimens included a honeycomb-stiffened panel, elastically buckled tubes, a skin-stringer panel, a tube combining bending and tension, a splice joint specimen, and a tension field panel. All but one set of specimens, when repaired, exceeded the strength of the original specimens. The repairs resulted in an average weight increase per structure of 9% and an average performance increase of 27%. It is concluded that metal-matrix composite material, damaged in service, can be repaired by techniques not very different from those currently in use for conventional materials.
Christian, J. L.↗
HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling
We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024
36 MATERIALS SCIENCE↗
Observational constraints on early dark energy
In this paper, we review and update constraints on the Early Dark Energy (EDE) model from cosmological data sets, in particular Planck PR3 and PR4 cosmic microwave background (CMB) data and large-scale structure (LSS) data sets including galaxy clustering and weak lensing data from the Dark Energy Survey, Subaru Hyper Suprime-Cam and KiDS+VIKING-450, as well as BOSS/eBOSS galaxy clustering and Lyman-[Formula: see text] forest data. We detail the fit to CMB data, and perform the first analyses of EDE using the CAMSPEC and Hillipop likelihoods for Planck CMB data, rather than Plik, both of which yield a tighter upper bound on the allowed EDE fraction than that found with Plik. We then supplement CMB data with LSS data in a series of new analyses. All these analyses are concordant in their Bayesian preference for [Formula: see text]CDM over EDE, as indicated by marginalized posterior distributions. We perform a series of tests of the impact of priors in these results, and compare with frequentist analyses based on the profile likelihood, finding qualitative agreement with the Bayesian results. All these tests suggest prior volume effects are not a determining factor in analyses of EDE. This work provides both a review of existing constraints and several new analyses.
Astronomy & Astrophysics↗
Towards efficient light emitters via computational design of molecules with inverted singlet-triplet gaps
To move toward rational design of efficient organic light emitting diodes based on the radical idea of inverted singlet-triplet gap (INVEST) systems, we propose a set of novel quantum chemical approaches, predictive but low-cost, to unveil a set of structural-property relationships. We perform a computational study of a series of substituted molecules based on a small set of known INVEST molecules. Our study demonstrates a high degree of correlation between the intramolecular charge transfer and the singlet-triplet energy gap and hints towards the use of a quantitative estimate of charge transfer to predict and modulate these energy gaps. We aim to create a database of INVEST molecules that includes accurate benchmarks of singlet-triplet energy gaps. Furthermore, we aim to link structural features and molecular properties, enabling a control knob for rational design.
42 ENGINEERING↗
Practical Application of Sociology in Systems Engineering
Systems engineering involves both the integration of the system and the integration of the disciplines which develop and operate the system. Integrating the disciplines is a sociological effort to bring together different groups, who often have different terminology, to achieve a common goal, the system. The focus for the systems engineer is information flow through the organization, between the disciplines, to ensure the system is developed and operated will all relevant information informing system decisions. The practical application of the sociology in systems engineering brings in various organizational development concepts including the principles of planned renegotiation and the application of principles to address information barriers created by organizational culture. Concepts such as specification of ignorance, consistent terminology, opportunity structures, role-sets, and the reclama (reconsideration) process are all important sociological approaches that help address the organizational social structure (culture). In bringing the disciplines together, the systems engineer must also be wary of social ambivalence, social anomie, social dysfunction, and insider-outsider behavior. Unintended consequences can result when these social issues are present. These issues can occur when localized subcultures shift from the overarching organizational culture, or when the organizational culture prevents achievement of system goals. These sociological principles provide the systems engineer with key approaches to manage the information flow through the organization as the disciplines are integrated and share their information and provides key sociological barriers to information flow through the organization. This paper will discuss the practical application of sociological principles to systems engineering.
Watson, Michael D.↗
Improvement of modal scaling factors using mass additive technique
A general investigation into the improvement of modal scaling factors of an experimental modal model using additive technique is discussed. Data base required by the proposed method consists of an experimental modal model (a set of complex eigenvalues and eigenvectors) of the original structure and a corresponding set of complex eigenvalues of the mass-added structure. Three analytical methods,i.e., first order and second order perturbation methods, and local eigenvalue modification technique, are proposed to predict the improved modal scaling factors. Difficulties encountered in scaling closely spaced modes are discussed. Methods to compute the necessary rotational modal vectors at the mass additive points are also proposed to increase the accuracy of the analytical prediction.
Zhang, Qiang↗
Large-scale impact and explosion craters - Comparisons of morphological and structural analogs
Crater studies indicate now that there are a broad set of morphological and structural analogs which occur in both impact and explosion craters. A description is presented of impact and explosion analogs for three basic crater types, including bowl-shaped craters, flat-floored craters with central uplift, and flat-floored craters with multirings. A systematic documentation is provided of the more critical morphological and structural analogs common between large natural bowl-shaped impact and explosion craters, between central uplift impact and explosion craters, and between multiring impact and explosion craters. The data presented consist of a set of published and unpublished cratering studies assembled into a single ordered outline with each crater described in the same format and graphic style.
Roddy, D. J.↗
Controlling the complexity of menu networks
A common approach to the design of user interfaces for computer systems is the menu selection technique. Each menu frame can be considered a node in an information/action network. The set of nodes and the permissible transitions between them (menu selections) form a directed graph which, in a system of substantial size, can be large and enormously complex. The solution to this problem of unmanageable complexity is the same for menu networks as for programs: the disciplined use of a set of well-defined one-in-one-out structures. This paper defines a set of such structures and offers some guidelines for their use.
Brown, J. W.↗
Product assurance technology for procuring reliable, radiation-hard, custom LSI/VLSI electronics
Advanced measurement methods using microelectronic test chips are described. These chips are intended to be used in acquiring the data needed to qualify Application Specific Integrated Circuits (ASIC's) for space use. Efforts were focused on developing the technology for obtaining custom IC's from CMOS/bulk silicon foundries. A series of test chips were developed: a parametric test strip, a fault chip, a set of reliability chips, and the CRRES (Combined Release and Radiation Effects Satellite) chip, a test circuit for monitoring space radiation effects. The technical accomplishments of the effort include: (1) development of a fault chip that contains a set of test structures used to evaluate the density of various process-induced defects; (2) development of new test structures and testing techniques for measuring gate-oxide capacitance, gate-overlap capacitance, and propagation delay; (3) development of a set of reliability chips that are used to evaluate failure mechanisms in CMOS/bulk: interconnect and contact electromigration and time-dependent dielectric breakdown; (4) development of MOSFET parameter extraction procedures for evaluating subthreshold characteristics; (5) evaluation of test chips and test strips on the second CRRES wafer run; (6) two dedicated fabrication runs for the CRRES chip flight parts; and (7) publication of two papers: one on the split-cross bridge resistor and another on asymmetrical SRAM (static random access memory) cells for single-event upset analysis.
Buehler, M. G.↗
The structure of rotational discontinuities
This study examines the structures of a set of rotational discontinuities detected in the solar wind by the ISEE-3 spacecraft. It is found that the complexity of the structure increases as the angle theta between the propagation vector k and the magnetic field decreases. For rotational discontinuities that propagate at a large angle to the field with an ion (left-hand) sense of rotation, the magnetic hodograms tend to be flattened, in agreement with prior numerical simulations. When theta is large, angular 'overshoots' are often observed at one or both ends of the discontinuity. When the propagation is nearly parallel to the field (when theta is small), many different types of structure are seen, ranging from straight lines, to S-shaped curves, to complex, disorganized shapes.
Neugebauer, M.↗
Experiments In Multivariable Adaptive Control Of A Flexible Structure
Report describes experiments in use of six-input/six-output multivariable adaptive control system to suppress vibrations in complicated flexible structure. Represents significant upgrade relative to two-input/two-output system, yielding significant improvement in spatial controllability and effective damping of largest set of modes. Structure exhibits low modal frequencies and complicated dynamics like those of large structures in outer space. Conclusions drawn from research relevant to such applications as active suppression of wind and earthquake vibrations in tall buildings and other large terrestrial structures.
Ih, Che-Hang C.↗
On the partitioning strategy based on symmetry transformations
A computational procedure is presented for the analysis of unsymmetric structures. The procedure is based on a modified version of the symmetry-transformation partitioning strategy, in which the response of the structure is approximated by a linear combination of symmetric/antisymmetric response vectors, each obtained by using only a fraction of the degrees of freedom of the original FEM model. The three key elements of the procedure are: (1) mixed (or primitive-variable) formulation with independent shape functions for the different fields; (2) restructuring of the governing discrete equations of the structure into uncoupled sets in the symmetric and antisymmetric response vectors; and (3) a stable and efficient iterative process for generating the response of the structure. The effectiveness of the proposed procedure and its advantages over classical substructuring are demonstrated by means of numerical examples.
Noor, Ahmed K.↗