Structure Prediction from Neutron Scattering Profiles: A Data Sciences Approach
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Uncertainty Quantification in CO2 Trapping Mechanisms: A Case Study of PUNQ-S3 Reservoir Model Using Representative Geological Realizations and Unsupervised Machine Learning
Evaluating uncertainty in CO2 injection projections often requires numerous high-resolution geological realizations (GRs) which, although effective, are computationally demanding. This study proposes the use of representative geological realizations (RGRs) as an efficient approach to capture the uncertainty range of the full set while reducing computational costs. A predetermined number of RGRs is selected using an integrated unsupervised machine learning (UML) framework, which includes Euclidean distance measurement, multidimensional scaling (MDS), and a deterministic K-means (DK-means) clustering algorithm. In the context of the intricate 3D aquifer CO2 storage model, PUNQ-S3, these algorithms are utilized. The UML methodology selects five RGRs from a pool of 25 possibilities (20% of the total), taking into account the reservoir quality index (RQI) as a static parameter of the reservoir. To determine the credibility of these RGRs, their simulation results are scrutinized through the application of the Kolmogorov–Smirnov (KS) test, which analyzes the distribution of the output. In this assessment, 40 CO2 injection wells cover the entire reservoir alongside the full set. The end-point simulation results indicate that the CO2 structural, residual, and solubility trapping within the RGRs and full set follow the same distribution. Simulating five RGRs alongside the full set of 25 GRs over 200 years, involving 10 years of CO2 injection, reveals consistently similar trapping distribution patterns, with an average value of Dmax of 0.21 remaining lower than Dcritical (0.66). Using this methodology, computational expenses related to scenario testing and development planning for CO2 storage reservoirs in the presence of geological uncertainties can be substantially reduced.
Mahjour, Seyed Kourosh↗
Large Inflatable Deployable Antenna Flight Experiment Results
The objective of the experiment was to develop a large, low cost inflatable antenna structure and demonstrate its mechanical performance in the space environment.
Spartan↗
Biopolymer Concrete
Cement production for concrete has been responsible for ~7–8% of global greenhouse gas (GHG) emissions, and nearly equally contribution for steel production processes (EPA, 2020). In order to achieve carbon neutrality by 2050, a novel solution has to be investigated. This project aims to develop fundamental mechanistic understanding and experimental characterization to create a 3D printable biopolymer concrete using plant-based polyurethane as an innovative and sustainable alternative for Portland cement concrete, with significantly low carbon footprint. Future construction will utilize the advances in digital additive manufacturing (3D printing) to produce optimal geometries with a minimum waste of materials. Understanding the polymerization process, factors impacting the composite rheology, and the structural behavior of this biopolymer concrete will enable us to engineer the next generation of concrete structures with low carbon footprint. This project aims to improve the nation’s ability to control Greenhouse Gas emission neutrality for the set goal of 2050 via introducing a structurally viable bio-based polymer concrete.
42 ENGINEERING↗
Large space structures activity at MSFC
This paper describes a broad based set of activities which have been undertaken at the Marshall Space Flight Center (MSFC) developing technologies necessary to emplace and operate large structures in space. Progress has been made in the development of processes and equipment needed for the in space fabrication of structural members in both aluminum and graphite composite materials. Designs for member joining attachments have been completed and the evaluation of procedures for structural assembly have been simulated and evaluated utilizing the MSFC Neutral Buoyancy Facility. A concept of a flight test necessary for flight verification of the technologies for space fabrication, assembly, and operation of large space structure is described. Recently initiated is a project to develop design characteristics of a deployable structure required for the Science and Applications Space Platform (SASP). This is being accomplished through the design, fabrication, analysis, and test of a full scale ground test article which reflects the influence of system requirements of the SASP. Development of designs for erectable/deployable structures which are modular and have various applications to large space structures is in progress.
Denton, S. J.↗
Performance Trend of Different Algorithms for Structural Design Optimization
Nonlinear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Center, a project was initiated to assess performance of different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with the sequential unconstrained minimizations technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.
Patnaik, Surya N.↗
Integrated control-structure design
A new approach for the design and control of flexible space structures is described. The approach integrates the structure and controller design processes thereby providing extra opportunities for avoiding some of the disastrous effects of control-structures interaction and for discovering new, unexpected avenues of future structural design. A control formulation based on Boyd's implementation of Youla parameterization is employed. Control design parameters are coupled with structural design variables to produce a set of integrated-design variables which are selected through optimization-based methodology. A performance index reflecting spacecraft mission goals and constraints is formulated and optimized with respect to the integrated design variables. Initial studies have been concerned with achieving mission requirements with a lighter, more flexible space structure. Details of the formulation of the integrated-design approach are presented and results are given from a study involving the integrated redesign of a flexible geostationary platform.
Hunziker, K. Scott↗
Comparative Evaluation of Different Optimization Algorithms for Structural Design Applications
Non-linear programming algorithms play an important role in structural design optimization. Fortunately, several algorithms with computer codes are available. At NASA Lewis Research Centre, a project was initiated to assess the performance of eight different optimizers through the development of a computer code CometBoards. This paper summarizes the conclusions of that research. CometBoards was employed to solve sets of small, medium and large structural problems, using the eight different optimizers on a Cray-YMP8E/8128 computer. The reliability and efficiency of the optimizers were determined from the performance of these problems. For small problems, the performance of most of the optimizers could be considered adequate. For large problems, however, three optimizers (two sequential quadratic programming routines, DNCONG of IMSL and SQP of IDESIGN, along with Sequential Unconstrained Minimizations Technique SUMT) outperformed others. At optimum, most optimizers captured an identical number of active displacement and frequency constraints but the number of active stress constraints differed among the optimizers. This discrepancy can be attributed to singularity conditions in the optimization and the alleviation of this discrepancy can improve the efficiency of optimizers.
Patnaik, Surya N.↗
Development of pressure containment and damage tolerance technology for composite fuselage structures in large transport aircraft
NASA sponsored composites research and development programs were set in place to develop the critical engineering technologies in large transport aircraft structures. This NASA-Boeing program focused on the critical issues of damage tolerance and pressure containment generic to the fuselage structure of large pressurized aircraft. Skin-stringer and honeycomb sandwich composite fuselage shell designs were evaluated to resolve these issues. Analyses were developed to model the structural response of the fuselage shell designs, and a development test program evaluated the selected design configurations to appropriate load conditions.
Smith, P. J.↗
Observations of double layer-like and soliton-like structures in the ionosphere
Two types of large electric field signatures, individual pulses and pulse trains, were observed on a sounding rocket launched into the afternoon auroral zone on January 21, 1982. The typical electric fields in the individual pulses were 50 mV/m or larger, aligned mostly parallel to B, and the corresponding potentials were at leat 100 mV (kT approximately 0.3 eV). A lower limit of 15 km/sec can be set on the velocity of these structures, indicating that they were not ion acoustic double layers. The pulse trains, each consisting of on the order of 100 pulses, were observed in close association with intense plasma frequency waves. This correlation is consistent with the interpretation of these trains as Langmuir solitons. The pulse trains correlate better with the intensity of the field-aligned currents than with the energetic electron flux.
Boehm, M. H.↗
Cation, Anion, and Radical Isomers of C4H4N: Computational Characterization and Implications for Astrophysical and Planetary Environments
Nitrogen-containing ions and molecules in the gas phase have been detected in non-Earth environments such as dark molecular clouds and more recently in the atmosphere of Saturn's moon Titan. These molecules may serve as precursors to larger heterocyclic structures that provide the foundation of complex biological molecules. On Titan, molecules of m/z 66 have been detected by the Cassini mission, and species of the empirical formula C 4 H 4 N may contribute to this signature. We have characterized seven isomers of C 4 H 4 N in anionic, neutral radical, and cationic states using density functional theory. Structures were optimized using the range-separated hybrid ωB97X-V with the cc-pVTZ and aug-cc-pVTZ basis sets. Anionic and radical C4H4N favor cyclic structures with aromatic and quasi-aromatic electron arrangements, respectively. Interestingly, ionization from the radical surface to the cation induces significant changes in structural stability, and the global minimum for positively charged isomers is CH 2 CCHCNH + , a pseudo-linear species reminiscent of cyanoallene. Select formation pathways to these structures from Titan's existing or postulated gas-phase species, reactions that are also relevant for other astrophysical environments, are discussed. By characterizing C 4 H 4 N isomers, we have identified energetically stable anionic, radical, and cationic structures that may be present in Titan's atmosphere and dark molecular clouds.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Advances in Understanding Decadal Climate Variability
Recently, a joint Brazil-France-U.S. program, known as PIRATA (Pilot Research moored Array in the Tropical Atlantic), was proposed to begin the deployment of moored measurement platforms in the tropical Atlantic in order to enhance the existing observational data base and subsequent understanding of the processes by which the ocean and atmosphere couple in key regions of the tropical Atlantic Ocean. Empirical studies have suggested that there are strong relationships between tropical Atlantic upper ocean variability, SST, ocean-atmosphere coupling and regional climate variability. During the early 1980's a coordinated set of surface wind, subsurface thermal structure, and subsurface current observations were obtained as part of the U.S.-France SEQUAL- FOCAL process experiment designed to observe the seasonal response of the tropical Atlantic Ocean to surface forcing. Since that time, however, the observational data base for the tropical Atlantic Ocean has disintegrated to a few shiptracks measuring ocean temperatures and a small collection of tide gauge stations measuring sea level. A more comprehensive set of observations, modeling and empirical studies is now in order to make progress on understanding the regional climate variability. The proposed PIRATA program will use mooring platforms similar to the tropical Pacific Ocean TAO array to measure surface fluxes of momentum and heat and the corresponding changes in the upper ocean thermal structure. It is anticipated that the oceanic data from this monitoring array will also be used in a predictive mode for initialization studies of regional coupled climate models. Of particular interest are zonal and meridional modes of ocean-atmosphere variability within the tropical Atlantic basin that have significant impacts on the regional climate of the bordering continents.
Busalaacchi, Antonio J.↗
The ATLAS integrated structural analysis and design software system
The ATLAS system provides an extensive set of integrated technical computer-program modules for the analysis and design of general structural configurations, as well as capabilities that are particularly suited for the aeroelastic design of flight vehicles. The system is based on the stiffness formulation of the finite element structural analysis method and can be executed in batch and interactive computing environments on CDC 6600/CYBER computers. Problem-definition input data are written in an engineering-oriented language using a free field format. Input-data default values, generation options, and data quality checks provided by the preprocessors minimize the amount of data and flowtime for problem definition/verfication. Postprocessors allow selected input and calculated data to be extracted, manipulated, and displayed via on-line and off-line prints or plots for monitoring and verifying problem solutions. The sequence and mode of execution of selected program modules are controlled by a common user-oriented language.
Dreisbach, R. L.↗
Advances in Understanding Decadal Climate Variability
Recently, a joint Brazil-France-U.S. program, known as PIRATA (Pilot Research moored Array in the Tropical Atlantic), was proposed to begin the deployment of moored measurement platforms in the tropical Atlantic in order to enhance the existing observational data base and subsequent understanding of the processes by which the ocean and atmosphere couple in key regions of the tropical Atlantic Ocean. Empirical studies have suggested that there are strong relationships between tropical Atlantic upper ocean variability, SST, ocean-atmosphere coupling and regional climate variability. During the early 1980's a coordinated set of surface wind, subsurface thermal structure, and subsurface current observations were obtained as part of the U.S.-France SEQUAL-FOCAL process experiment designed to observe the seasonal response of the tropical Atlantic Ocean to surface forcing. Since that time, however, the observational data base for the tropical Atlantic Ocean has disintegrated to a few ship-tracks measuring ocean temperatures and a small collection of tide gauge stations measuring sea level. A more comprehensive set of observations, modeling and empirical studies is now in order to make progress on understanding the regional climate variability. The proposed PIRATA program will use mooring platforms similar to the tropical Pacific Ocean TAO array to measure surface fluxes of momentum and heat and the corresponding changes in the upper ocean thermal structure. It is anticipated that the oceanic data from this monitoring array will also be used in a predictive mode for initialization studies of regional coupled climate models. Of particular interest are zonal and meridional modes of ocean-atmosphere variability within the tropical Atlantic basin that have significant impacts on the regional climate of the bordering continents.
Busalacchi, Antonio J.↗
Compressing massive geophysical data sets using vector quantization
This talk discusses a method for creating low-volume versions of massive geophysical data sets that approximately retain high-resolution data structure.
Multi-angle Imaging SpectroRadiometer (MISR) quant↗
Actuator tuning for nonlinear truss structures - A neural network approach
The optimal actuator placement problem encompasses finding their best locations and best gains. The latter is referred to as tuning the actuators. This paper deals with tuning a given set of actuators in presence of known structural nonlinearities arising from gaps at some joints. For this purpose, an efficient neural network-based algorithm is proposed and illustrated using numerical simulations.
Toomarian, N.↗
Using diverse potentials and scoring functions for the development of improved machine-learned models for protein–ligand affinity and docking pose prediction
The advent of computational drug discovery holds the promise of significantly reducing the effort of experimentalists, along with monetary cost. More generally, predicting the binding of small organic molecules to biological macromolecules has far-reaching implications for a range of problems, including metabolomics. However, problems such as predicting the bound structure of a protein–ligand complex along with its affinity have proven to be an enormous challenge. In recent years, machine learning-based methods have proven to be more accurate than older methods, many based on simple linear regression. Nonetheless, there remains room for improvement, as these methods are often trained on a small set of features, with a single functional form for any given physical effect, and often with little mention of the rationale behind choosing one functional form over another. Moreover, it is not entirely clear why one machine learning method is favored over another. Here, we endeavor to undertake a comprehensive effort towards developing high-accuracy, machine-learned scoring functions, systematically investigating the effects of machine learning method and choice of features, and, when possible, providing insights into the relevant physics using methods that assess feature importance. Here, we show synergism among disparate features, yielding adjusted R 2 with experimental binding affinities of up to 0.871 on an independent test set and enrichment for native bound structures of up to 0.913. When purely physical terms that model enthalpic and entropic effects are used in the training, we use feature importance assessments to probe the relevant physics and hopefully guide future investigators working on this and other computational chemistry problems.
59 BASIC BIOLOGICAL SCIENCES↗
Electron Tomography and Machine Learning for Understanding the Highly Ordered Structure of Leafhopper Brochosomes
Insects known as leafhoppers (Hemiptera: Cicadellidae) produce hierarchically structured nanoparticles known as brochosomes that are exuded and applied to the insect cuticle, thereby providing camouflage and anti-wetting properties to aid insect survival. Although the physical properties of brochosomes are thought to depend on the leafhopper species, the structure–function relationships governing brochosome behavior are not fully understood. Brochosomes have complex hierarchical structures and morphological heterogeneity across species, due to which a multimodal characterization approach is required to effectively elucidate their nanoscale structure and properties. In this work, we study the structural and mechanical properties of brochosomes using a combination of atomic force microscopy (AFM), electron microscopy (EM), electron tomography, and machine learning (ML)-based quantification of large and complex scanning electron microscopy (SEM) image data sets. This suite of techniques allows for the characterization of internal and external brochosome structures, and ML-based image analysis methods of large data sets reveal correlations in the structure across several leafhopper species. Our results show that brochosomes are relatively rigid hollow spheres with characteristic dimensions and morphologies that depend on leafhopper species. Nanomechanical mapping AFM is used to determine a characteristic compression modulus for brochosomes on the order of 1–3 GPa, which is consistent with crystalline proteins. Altogether, this work provides an improved understanding of the structural and mechanical properties of leafhopper brochosomes using a new set of ML-based image classification tools that can be broadly applied to nanostructured biological materials.
Chemical structure↗