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At least 1,063 records · Page 59

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DOE OSTI2021

Cartesian message passing neural networks for directional properties: Fast and transferable atomic multipoles

The message passing neural network (MPNN) framework is a promising tool for modeling atomic properties but is, until recently, incompatible with directional properties, such as Cartesian tensors. We propose a modified Cartesian MPNN (CMPNN) suitable for predicting atom-centered multipoles, an essential component of ab initio force fields. The efficacy of this model is demonstrated on a newly developed dataset consisting of 46 623 chemical structures and corresponding high-quality atomic multipoles, which was deposited into the publicly available Molecular Sciences Software Institute QCArchive server. We show that the CMPNN accurately predicts atom-centered charges, dipoles, and quadrupoles and that errors in the predicted atomic multipoles have a negligible effect on multipole–multipole electrostatic energies. The CMPNN is accurate enough to model conformational dependencies of a molecule’s electronic structure. This opens up the possibility of recomputing atomic multipoles on the fly throughout a simulation in which they might exhibit strong conformational dependence.

Glick, Zachary L. (ORCID:0000000309002849)↗

NASA NTRS1983

Application of identification techniques to remote manipulator system flight data

This paper addresses the application of identification techniques to flight data from the Space Shuttle Remote Manipulator System (RMS). A description of the remote manipulator, including structural and control system characteristics, sensors, and actuators is given. A brief overview of system identification procedures is presented, and the practical aspects of implementing system identification algorithms are discussed. In particular, the problems posed by desampling rate, numerical error, and system nonlinearities are considered. Simulation predictions of damping, frequency, and system order are compared with values identified from flight data to support an evaluation of RMS structural and control system models. Finally, conclusions are drawn regarding the application of identification techniques to flight data obtained from a flexible space structure.

Shepard, G. D.↗

DOE OSTI2021

Transforming a Simple Structure Model to Represent a Complex Dynamic System with Unknown Boundary Restraints

Imposing a boundary condition on a structure can significantly alter its dynamic properties. However, sometimes the specifics of the new boundary conditions are not known. When the effects of a boundary condition are uncertain or there is not enough information, engineers need to excite the complex structure to obtain these modified properties. In order to experimentally obtain the new properties, engineers need multiple experiments and many outputs for interpolation in order to sufficiently represent the entire structure. In this study, the researchers attached a stinger to a cantilever beam, acting as a new transverse restraint of unknown properties. This paper presents a conversion expression that predicts the dynamic behavior of any point in the system with the new boundary condition. This expression relies only on one impact hammer experiment with one output and the model of the stinger-free cantilever beam, referred to as the simple structure. Researchers estimated the Transfer Function (TRF) of the beam and compared it with an experimentally measured TRF to validate the method. The mean absolute error of the estimated TRF compared to the experimental TRF is 1.99 dB. This demonstrates the use of the proposed method for estimating unmeasured TRFs in a system with an uncertain boundary condition using a single input, single output (SISO) test and a model of the simple structure.

42 ENGINEERING↗

DOE OSTI2026

Novel application of the modal strain energy technique for state-of-the-art damping predictions

Structural damping, which measures the energy dissipation of a vibrating structure, is a key modeling input for lightweight structures but is notoriously hard to predict. This work utilizes vibration-based measurements of centimeter-scale coupons and the modal strain energy approach to predict structural damping of a lightly damped structure. The approach was originally validated with panels shorter than a meter in length. This work extends the validation to a 2.75 m beam made of unidirectional and biaxial glass fiber laminates bonded by adhesive. The comparison between three-dimensional finite element model predictions and full-scale experimental measurements of damping show an average error of 5.2% for the first five modes. Additionally, the modal strain energy approach is newly applied with a one-dimensional geometrically exact beam theory model and a two-dimensional sectional analysis solver. This beam approach accurately predicts the damping behavior of the first bending modes but loses accuracy for higher order modes that are dominated by three-dimensional effects. This novel approach provides faster simulations while allowing arbitrary beam cross sections. The paper also investigates traditional and high-force dynamic mechanical analysis to measure structural damping of coupons. Both alternatives show significant errors in attempted validation against the theoretical thermoelastic damping of aluminum coupons.

17 WIND ENERGY↗

NASA NTRS2010

Orion Touchdown Heading Control

At touchdown Orion must be aligned so that the crew person's feet are forward in the direction of the horizontal velocity. To ensure that this requirement is met active heading control is being implemented on the Orion crew module. This technique reduces probability of roll-over during splashdown, assures axial loads on the crew at touchdown, and alleviates structural requirements on impact allowing for a light-weight structural design. On-board sensors are used to measure current vehicle orientation and horizontal velocity used in generation of the heading error signal. Linear velocity measured by the IMU drifts while under parachutes due to wind gusts and has to be corrected by GPS; this makes GPS critical for successful landing. Jet fire logic is achieved by use of a phase-plane and commands are realized by using roll jets from the reaction control system (RCS); using pre existing hardware eliminates additional hardware and structural requirements. Touchdown performance is measured by an orientation envelope that was co-developed with structures so that the performance requirements overlap adding system redundancy. Heading control also introduces new difficulties to be addressed such as parachute line twist torque as well as increasing vehicle sensitivity to wind shifts and sea states. Solving these difficulties requires added complexity to flight software as well as increasing the propellant required to achieve successful touchdown. while offering promising results, the criticality of GPS along with a significant propellant cost raises questions on the effectiveness of using touchdown heading control.

Kane, Mark A.↗

NASA NTRS1990

Constructing second-order structural models with specified mass submatrix condition numbers

This paper presents a simple new algorithm for constructing second-order models for any given flexible structure, with these models satisfying the constraint that each leading principal submatrix of the mass matrix must have a specified condition number. Now, the effects of rounding errors in practical computation generally increase with increasing condition number, i.e. as the matrix considered approaches singularity. Thus, the new models should prove useful for the systematic testing of the numerical properties of many algorithms in the dynamics and control of flexible structures.

Williams, T.↗

NASA NTRS1992

Integrating aerodynamics and structures in the minimum weight design of a supersonic transport wing

An approach is presented for determining the minimum weight design of aircraft wing models which takes into consideration aerodynamics-structure coupling when calculating both zeroth order information needed for analysis and first order information needed for optimization. When performing sensitivity analysis, coupling is accounted for by using a generalized sensitivity formulation. The results presented show that the aeroelastic effects are calculated properly and noticeably reduce constraint approximation errors. However, for the particular example selected, the error introduced by ignoring aeroelastic effects are not sufficient to significantly affect the convergence of the optimization process. Trade studies are reported that consider different structural materials, internal spar layouts, and panel buckling lengths. For the formulation, model and materials used in this study, an advanced aluminum material produced the lightest design while satisfying the problem constraints. Also, shorter panel buckling lengths resulted in lower weights by permitting smaller panel thicknesses and generally, by unloading the wing skins and loading the spar caps. Finally, straight spars required slightly lower wing weights than angled spars.

Barthelemy, Jean-Francois M.↗

DOE OSTI2020

27 AlNMR chemical shift of Al(OH)$^{-}_{4}$ calculated from first principles: Assessment of error cancellation in chemically distinct reference and target systems

Predicting accurate nuclear magnetic resonance chemical shieldings relies upon cancellation of different types of errors between the theoretically calculated shielding constant of the analyte of interest and the reference. Often, the intrinsic error in computed shieldings due to basis sets, approximations in the Hamiltonian, description of the wave function, and dynamic effects is nearly identical between the analyte and reference, yet if the electronic structure or sensitivity to local environment differs dramatically, this cannot be taken for granted. Detailed prior work has examined the octahedral trivalent cation Al(H 2 O)$^{3+}_{6}$, accounting for ab initio intrinsic errors. However, the use of this species as a reference for the chemically distinct tetrahedral anion Al(OH)$^{-}_{4}$ requires an understanding of how these errors cancel, in order to define the limits of accurately predicting 27 Al chemical shielding in Al(OH)$^{-}_{4}$. In this work, we estimate the absolute shielding of the 27 Al nucleus in Al(OH)$^{-}_{4}$ at the coupled cluster level (515.1± 5.3 ppm). Shielding sensitivity to the choice of method approximation and atomic basis sets used has been evaluated. Solvent and thermal effects are assessed through ensemble averaging techniques using ab-initio molecular dynamics. The contribution of each type of intrinsic error is assessed for the Al(H 2 O)$^{3+}_{6}$ and Al(OH)$^{-}_{4}$ ions, revealing significant differences that fundamentally hamper the ability to accurately calculate the 27 Al chemical shift of Al(OH)$^{-}_{4}$ from first principles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

Integration of Design Data Into Automated Fiber Placement Process Planning Metrics

With the ever-expanding aviation industry, a need is arising for more rapid production of composite aircraft to meet increasing demand. State-of-the-art aircraft such as the Boeing 787showcase 50% composite material usage by weight, highlighting this emerging industry-wide adoption of the material system. Currently, many of the large structures associated with these aircraft are manufactured additively via Automated Fiber Placement (AFP). The AFP process shows great potential for efficient manufacturing, however unavoidable defects still occur because of tool surface geometry, placement errors, or poor process planning, resulting in decreased quality and throughput. Due to such effects, it is critical to incorporate design for manufacturing (DFM) principles to achieve the optimal manufacturing plan and resulting structure. This work will develop a methodology for incorporating design information into process planning metrics in an automated fashion to achieve an optimal set of process inputs.The analysis incorporates HyperX, Computer Aided Process Planning (CAPP) and Vericut Composite Programming (VCP). Safety margins from HyperX are imported into CAPP where AFP defects are mapped to the values. The resulting margins are then incorporated into the CAPP manufacturability algorithms, creating a design informed process planning analysis

Automated Fiber Placement↗

NASA NTRS1983

Thermal analysis considerations for large space structures

A number of issues and needs relative to thermal analysis of large space structures and space stations are discussed. Some indications of trends in the Langley thermal-structural analysis research program consistent with the issues and needs are also presented. The main heat transfer mechanism in space is radiation; consequently, there is a need for a strong thrust on improved radiation analysis capability. Also the important interactions among temperatures, deformations, and controls need to be accounted for. Finite element analysis capability seems to be lagging behind lumped-parameter capability or heat pipe analysis. The Langley plan will include improving radiation analysis capability, evaluating the errors involved in certain approximate analysis and modeling techniques for large space trusses, and continuing the development of integrated thermal-structural finite elements with an emphasis on radiation heat transfer. Work will be initiated to develop finite element analysis techniques for heat pipes. Finally, optimization research activities will be oriented toward methods to design flexible orbiting structures to account for thermal and thermal deformation requirements.

Adelman, H. M.↗

NASA NTRS1993

Task planning with uncertainty for robotic systems

In a practical robotic system, it is important to represent and plan sequences of operations and to be able to choose an efficient sequence from them for a specific task. During the generation and execution of task plans, different kinds of uncertainty may occur and erroneous states need to be handled to ensure the efficiency and reliability of the system. An approach to task representation, planning, and error recovery for robotic systems is demonstrated. Our approach to task planning is based on an AND/OR net representation, which is then mapped to a Petri net representation of all feasible geometric states and associated feasibility criteria for net transitions. Task decomposition of robotic assembly plans based on this representation is performed on the Petri net for robotic assembly tasks, and the inheritance of properties of liveness, safeness, and reversibility at all levels of decomposition are explored. This approach provides a framework for robust execution of tasks through the properties of traceability and viability. Uncertainty in robotic systems are modeled by local fuzzy variables, fuzzy marking variables, and global fuzzy variables which are incorporated in fuzzy Petri nets. Analysis of properties and reasoning about uncertainty are investigated using fuzzy reasoning structures built into the net. Two applications of fuzzy Petri nets, robot task sequence planning and sensor-based error recovery, are explored. In the first application, the search space for feasible and complete task sequences with correct precedence relationships is reduced via the use of global fuzzy variables in reasoning about subgoals. In the second application, sensory verification operations are modeled by mutually exclusive transitions to reason about local and global fuzzy variables on-line and automatically select a retry or an alternative error recovery sequence when errors occur. Task sequencing and task execution with error recovery capability for one and multiple soft components in robotic systems are investigated.

Cao, Tiehua↗

NASA NTRS1988

Experimental implementation of adaptive control for flexible space structures

On-going research at The Aerospace Corporation studying the feasibility of applying adaptive control methodologies to the control of flexible space structures is described. A laboratory testbed was established to test system identification and control approaches. The laboratory set-up and controller design approach are discussed. The ARX least squares parameter estimation technique is analyzed in terms of frequency domain transfer function bias error. This analysis approach enables the determination of the effects of sampling rate, sensor type, and data prefiltering on the estimation performance. The ability to identify space structure dynamics over a range of frequencies is shown to be heavily dependent on these factors.

Mcgraw, Gary A.↗

DOE OSTI2023

Xarray Climate Data Analysis Tools

xCDAT is an extension of xarray for climate data analysis on structured grids. It serves as a modern successor to the Community Data Analysis Tools (CDAT) library. Xarray is an "open source project and Python package that introduces labels in the form of dimensions, coordinates, and attributes on top of raw NumPy-like arrays, which allows for more intuitive, more concise, and less error-prone user experience. Xarray includes a large and growing library of domain-agnostic functions for advanced analytics and visualization with these data structures" (source: https://xarray.dev/). The goal of xCDAT is to provide generalizable features and utilities for simple and robust analysis of climate data. xCDAT's design philosophy is focused on reducing the overhead required to accomplish certain tasks in xarray. Some key xCDAT features are inspired by or ported from the core CDAT library, while others leverage powerful libraries in the xarray ecosystem (e.g., xESMF and cf_xarray) to deliver robust APIs.

Vo, Tom↗

DOE OSTI2025

Robust error calibration for serial crystallography

Serial crystallography is an important technique with unique abilities to resolve enzymatic transition states, minimize radiation damage to sensitive metalloenzymes and perform de novo structure determination from micrometre-sized crystals. This technique requires the merging of data from thousands of crystals, making manual identification of errant crystals unfeasible. cctbx.xfel.merge uses filtering to remove problematic data. However, this process is imperfect, and data reduction must be robust to outliers. We add robustness to cctbx.xfel.merge at the step of uncertainty determination for reflection intensities. This step is a critical point for robustness because it is the first step where the data sets are considered as a whole, as opposed to individual lattices. Robustness is conferred by reformulating the error-calibration procedure to have fewer and less stringent statistical assumptions and incorporating the ability to down-weight low-quality lattices. We then apply this method to five macromolecular XFEL data sets and observe the improvements to each. The appropriateness of the intensity uncertainties is demonstrated through internal consistency. This is performed through theoretical CC 1/2 and I /σ relationships and by weighted second moments, which use Wilson's prior to connect intensity uncertainties with their expected distribution. This work presents new mathematical tools to analyze intensity statistics and demonstrates their effectiveness through the often underappreciated process of uncertainty analysis.

Mittan-Moreau, David W.↗

NASA NTRS1989

Ground-state coding in partially connected neural networks

Patterns over (-1,0,1) define, by their outer products, partially connected neural networks, consisting of internally strongly connected, externally weakly connected subnetworks. The connectivity patterns may have highly organized structures, such as lattices and fractal trees or nests. Subpatterns over (-1,1) define the subcodes stored in the subnetwork, that agree in their common bits. It is first shown that the code words are locally stable stares of the network, provided that each of the subcodes consists of mutually orthogonal words or of, at most, two words. Then it is shown that if each of the subcodes consists of two orthogonal words, the code words are the unique ground states (absolute minima) of the Hamiltonian associated with the network. The regions of attraction associated with the code words are shown to grow with the number of subnetworks sharing each of the neurons. Depending on the particular network architecture, the code sizes of partially connected networks can be vastly greater than those of fully connected ones and their error correction capabilities can be significantly greater than those of the disconnected subnetworks. The codes associated with lattice-structured and hierarchical networks are discussed in some detail.

Baram, Yoram↗

DOE OSTI2024

Convergence of Weak-SINDy Surrogate Models

In this paper, we give an in-depth error analysis for surrogate models generated by a variant of the Sparse Identification of Nonlinear Dynamics (SINDy) method. We start with an overview of a variety of nonlinear system identification techniques, namely SINDy, weak-SINDy, and the occupation kernel method. Under the assumption that the dynamics are a finite linear combination of a set of basis functions, these methods establish a linear system to recover coefficients. We illuminate the structural similarities between these techniques and establish a projection property for the weak-SINDy technique. Following the overview, we analyze the error of surrogate models generated by a simplified version of weak-SINDy. In particular, under the assumption of boundedness of a composition operator given by the solution, we show that (i) the surrogate dynamics converges towards the true dynamics and (ii) the solution of the surrogate model is reasonably close to the true solution. Finally, as an application, we discuss the use of a combination of weak-SINDy surrogate modeling and proper orthogonal decomposition (POD) to build a surrogate model for partial differential equations (PDEs).

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1983

A framework for software fault tolerance in real-time systems

A classification scheme for errors and a technique for the provision of software fault tolerance in cyclic real-time systems is presented. The technique requires that the process structure of a system be represented by a synchronization graph which is used by an executive as a specification of the relative times at which they will communicate during execution. Communication between concurrent processes is severely limited and may only take place between processes engaged in an exchange. A history of error occurrences is maintained by an error handler. When an error is detected, the error handler classifies it using the error history information and then initiates appropriate recovery action.

Anderson, T.↗

NASA NTRS1988

Modem simulations for possible use in Space Station

Two candidate modem structures for use in the Space Station Multiple-Access Communications System were simulated using a software simulation package to obtain symbol error-rate curves. These systems represent an evolutionary QPSK-through-8 PSK modulation format for the input data streams. It was found that the use of phase-staggered QPSK modems would give lower expected implementation loss than a modem based upon the polarity-Costas-loop method. However, the latter would represent a simpler hardware investment to realize the modem structure for both QPSK and 8 PSK.

Horan, Stephen↗