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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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At least 217 records · Page 12

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NASA NTRS1979

An integrated computer procedure for sizing composite airframe structures

A computerized algorithm to generate cross-sectional dimensions and fiber orientations for composite airframe structures is described, and its application in a wing structural synthesis is established. The algorithm unifies computations of aeroelastic loads, stresses, and deflections, as well as optimal structural sizing and fiber orientations in an open-ended system of integrated computer programs. A finite-element analysis and a mathematical-optimization technique are discussed.

Sobieszczanski-Sobieski, J.↗

DOE OSTI2015

Protein structure prediction guided by crosslinking restraints – A systematic evaluation of the impact of the crosslinking spacer length

Recent development of high-resolution mass spectrometry (MS) instruments enables chemical crosslinking (XL) to become a high-throughput method for obtaining structural information about proteins. Restraints derived from XL-MS experiments have been used successfully for structure refinement and protein–protein docking. However, one formidable question is under which circumstances XL-MS data might be sufficient to determine a protein’s tertiary structure de novo? Answering this question will not only include understanding the impact of XL-MS data on sampling and scoring within a de novo protein structure prediction algorithm, it must also determine an optimal crosslinker type and length for protein structure determination. While a longer crosslinker will yield more restraints, the value of each restraint for protein structure prediction decreases as the restraint is consistent with a larger conformational space. In this study, the number of crosslinks and their discriminative power was systematically analyzed in silico on a set of 2055 non-redundant protein folds considering Lys–Lys, Lys–Asp, Lys–Glu, Cys–Cys, and Arg–Arg reactive crosslinkers between 1 and 60 Å. Depending on the protein size a heuristic was developed that determines the optimal crosslinker length. Next, simulated restraints of variable length were used to de novo predict the tertiary structure of fifteen proteins using the BCL::Fold algorithm. The results demonstrate that a distinct crosslinker length exists for which information content for de novo protein structure prediction is maximized. The sampling accuracy improves on average by 1.0 Å and up to 2.2 Å in the most prominent example. XL-MS restraints enable consistently an improved selection of native-like models with an average enrichment of 2.1.

Biochemistry & Molecular Biology↗

NASA NTRS1993

The use of linked lists in the simulation of controller-structure interaction

An algorithm for the computer simulation of large space structures under active control is considered. Linked lists are used in a matrix data structure to implement the trapezoidal rule on system differential equations. The use of the trapezoidal rule ensures that the numerical stability is equivalent to the system stability, which is essential for this type of simulation. The sparsity of the system matrices is exploited by the linked lists, and the algorithm efficiently steps through the lists in an orderly fashion. Results of simulations on a NASA large space structure experiment are reported.

Quan, R.↗

NASA NTRS1993

The use of linked lists in the simulation of controller-structure interaction

An algorithm for the computer simulation of large space structures under active control is considered. Linked lists are used in a matrix data structure to implement the trapezoidal rule on the system differential equations. The use of the trapezoidal rule ensures that the numerical stability is equivalent to the system stability, which is essential for this type of simulation. The sparsity of the system matrices is exploited by the linked lists, and the algorithm efficiently steps through the lists in an orderly fashion. Results of simulations on a NASA large space structure experiment are reported.

Quan, Ralph↗

NASA NTRS1993

Structured adaptive grid generation using algebraic methods

The accuracy of the numerical algorithm depends not only on the formal order of approximation but also on the distribution of grid points in the computational domain. Grid adaptation is a procedure which allows optimal grid redistribution as the solution progresses. It offers the prospect of accurate flow field simulations without the use of an excessively timely, computationally expensive, grid. Grid adaptive schemes are divided into two basic categories: differential and algebraic. The differential method is based on a variational approach where a function which contains a measure of grid smoothness, orthogonality and volume variation is minimized by using a variational principle. This approach provided a solid mathematical basis for the adaptive method, but the Euler-Lagrange equations must be solved in addition to the original governing equations. On the other hand, the algebraic method requires much less computational effort, but the grid may not be smooth. The algebraic techniques are based on devising an algorithm where the grid movement is governed by estimates of the local error in the numerical solution. This is achieved by requiring the points in the large error regions to attract other points and points in the low error region to repel other points. The development of a fast, efficient, and robust algebraic adaptive algorithm for structured flow simulation applications is presented. This development is accomplished in a three step process. The first step is to define an adaptive weighting mesh (distribution mesh) on the basis of the equidistribution law applied to the flow field solution. The second, and probably the most crucial step, is to redistribute grid points in the computational domain according to the aforementioned weighting mesh. The third and the last step is to reevaluate the flow property by an appropriate search/interpolate scheme at the new grid locations. The adaptive weighting mesh provides the information on the desired concentration of points to the grid redistribution scheme. The evaluation of the weighting mesh is accomplished by utilizing the weight function representing the solution variation and the equidistribution law. The selection of the weight function plays a key role in grid adaptation. A new weight function utilizing a properly weighted boolean sum of various flowfield characteristics is defined. The redistribution scheme is developed utilizing Non-Uniform Rational B-Splines (NURBS) representation. The application of NURBS representation results in a well distributed smooth grid by maintaining the fidelity of the geometry associated with boundary curves. Several algebraic methods are applied to smooth and/or nearly orthogonalize the grid lines. An elliptic solver is utilized to smooth the grid lines if there are grid crossings. Various computational examples of practical interest are presented to demonstrate the success of these methods.

Yang, Jiann-Cherng↗

DOE OSTI2022

QForte: An Efficient State-Vector Emulator and Quantum Algorithms Library for Molecular Electronic Structure

Here, we introduce a novel open-source software package QForte, a comprehensive development tool for new quantum simulation algorithms. QForte incorporates functionality for handling molecular Hamiltonians, fermionic encoding, ansatz construction, time evolution, and state-vector emulation, requiring only a classical electronic structure package as a dependency. QForte also contains black-box implementations of a wide variety of quantum algorithms, including variational and projective quantum eigensolvers, adaptive eigensolvers, quantum imaginary time evolution, and quantum Krylov methods. We highlight two features of QForte: (i) how the Python class structure of QForte enables the facile implementation of new algorithms, and (ii) how existing algorithms can be executed in just a few lines of code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Theoretical Investigation of Delafossite-Cu 2 ZnSnO 4 as a Promising Photovoltaic Absorber

In the quest for efficient and cost-effective photovoltaic absorber materials beyond silicon, considerable attention has been directed toward exploring alternatives. One such material, zincblende-derived Cu2ZnSnS4 (CZTS), has shown promise due to its ideal band gap size and high absorption coefficient. However, challenges such as structural defects and secondary phase formation have hindered its development. In this study, we examine the potential of another compound, Cu2ZnSnO4 (CZTO), with a similar composition to CZTS as a promising alternative. Employing ab initio density function theory (DFT) calculations in combination with an evolutionary structure prediction algorithm, we identify that the crystalline phase of delafossite structure is the most stable among the 900 (meta)stable CZTO. Its thermodynamic stability at room temperature is also confirmed by the molecular dynamics study. Excitingly, this new phase of CZTO displays a direct band gap where the dipole-allowed transition occurs, making it a strong candidate for efficient light absorptions. Furthermore, the estimation of spectroscopic limited maximum efficiency (SLME) directly demonstrates the high potential of delafossite-CZTO as a photovoltaic absorber. Our numerical results suggest that delafossite-CZTO holds promise for future photovoltaic applications.

14 SOLAR ENERGY↗

NASA NTRS1989

A new unified architecture of thermal/structural dynamic algorithms - Applications to coupled thermoelasticity

A new unified architecture of robust thermal-structural dynamic algorithms is presented with emphasis on applications to coupled thermoelasticity. The proposed formulations are based on Lax-Wendroff/Taylor-Galerkin explicit time integration methodology. The applicability of the proposed unified architecture to interdisciplinary problems relevant to coupled dynamic thermoelasticity is demonstrated. The basic concepts and characteristic features of the unified formulations are discussed.

Tamma, Kumar K.↗

NASA NTRS1985

Experimental Verification of Identification Algorithms for Control of Flexible Structures

An on going simple laboratory experiment, referred to as the Beam Control Experiment (BCE) is described which has the essential features of a large flexible structure. The experiment is used to develop and evaluate identification and control algorithms which lock promising in the active control of high performance large space structures. Some results on the maximum likelihood identification of the parameters of the beam actuator sensor assembly from experimental data is presented.

Sridher, B.↗

DOE OSTI2024

Development of Steady-State and Dynamic Mass and Energy Constrained Neural Networks for Distributed Chemical Systems Using Noisy Transient Data

The paper presents the development of algorithms for mass and energy constrained neural network models that can exactly conserve the overall mass and energy of distributed chemical process systems, even though the noisy transient data used for optimal model training violate the same. In contrast to approximately satisfying mass and energy balance constraints of a system by soft penalization of objective function, algorithms have been developed for solving equality-constrained nonlinear optimization problems, thus providing the guarantee of exactly satisfying the system mass and energy conservation laws. For developing dynamic mass-energy constrained network models for distributed systems, hybrid series and parallel dynamic-static neural networks have been leveraged. The developed algorithms for solving both the training and forward problems are validated using both steady-state and dynamic data in the presence of various noise characteristics. The developed data-driven algorithms are flexible to exactly satisfy mass and energy balance constraints for dynamic chemical processes if the system holdup information is available. The proposed network structures and algorithms are applied to the development of data-driven lumped and distributed models of an adiabatic superheater/reheater system, a nonisothermal continuous stirred tank reactor, as well as an electrically heated plug-flow reactor system where one form of energy gets transformed to another. It has been observed that the mass-energy constrained neural networks yield a root mean squared error of <1% with respect to the system truth for the case studies evaluated in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1992

Parallel solver for trajectory optimization search directions

A key algorithmic element of a real-time trajectory optimization hardware/software implementation is presented, the search step solver. This is one piece of an algorithm whose overall goal is to make nonlinear trajectory optimization fast enough to provide real-time commands during guidance of a vehicle such as an aeromaneuvering orbiter or the National Aerospace Plane. Many methods of nonlinear programming require the solution of a quadratic program (QP) at each iteration to determine the search step. In the trajectory optimization case, the QP has a special dynamic programming structure. The algorithm exploits this special structure with a divide- and conquer type of parallel implementation. The algorithm solves a (p.N)-stage problem on N processors in O(p + log2 N) operations. The algorithm yields a factor of 8 speed-up over the fastest known serial algorithm when solving a 1024-stage test problem on 32 processors.

Psiaki, M. L.↗

DOE OSTI2017

Powder diffraction and crystal structure prediction identify four new coumarin polymorphs

Coumarin, a simple, commodity chemical isolated from beans in 1820, has, to date, only yielded one solid state structure. Here, we report a rich polymorphism of coumarin grown from the melt. Four new metastable forms were identified and their crystal structures were solved using a combination of computational crystal structure prediction algorithms and X-ray powder diffraction. With five crystal structures, coumarin has become one of the few rigid molecules showing extensive polymorphism at ambient conditions. We demonstrate the crucial role of advanced electronic structure calculations including many-body dispersion effects for accurate ranking of the stability of coumarin polymorphs and the need to account for anharmonic vibrational contributions to their free energy. As such, coumarin is a model system for studying weak intermolecular interactions, crystallization mechanisms, and kinetic effects.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Exploring the fragmentation efficiency of proteins analyzed by MALDI-TOF-TOF tandem mass spectrometry using computational and statistical analyses

Matrix-assisted laser desorption/ionization time-of-flight-time-of-flight (MALDI-TOF-TOF) tandem mass spectrometry (MS/MS) is a rapid technique for identifying intact proteins from unfractionated mixtures by top-down proteomic analysis. MS/MS allows isolation of specific intact protein ions prior to fragmentation, allowing fragment ion attribution to a specific precursor ion. However, the fragmentation efficiency of mature, intact protein ions by MS/MS post-source decay (PSD) varies widely, and the biochemical and structural factors of the protein that contribute to it are poorly understood. With the advent of protein structure prediction algorithms such as Alphafold2, we have wider access to protein structures for which no crystal structure exists. In this work, we use a statistical approach to explore the properties of bacterial proteins that can affect their gas phase dissociation via PSD. We extract various protein properties from Alphafold2 predictions and analyze their effect on fragmentation efficiency. Our results show that the fragmentation efficiency from cleavage of the polypeptide backbone on the C-terminal side of glutamic acid (E) and asparagine (N) residues were nearly equal. In addition, we found that the rearrangement and cleavage on the C-terminal side of aspartic acid (D) residues that result from the aspartic acid effect (AAE) were higher than for E- and N-residues. From residue interaction network analysis, we identified several local centrality measures and discussed their implications regarding the AAE. We also confirmed the selective cleavage of the backbone at D-proline bonds in proteins and further extend it to N-proline bonds. Finally, we note an enhancement of the AAE mechanism when the residue on the C-terminal side of D-, E- and N-residues is glycine. To the best of our knowledge, this is the first report of this phenomenon. Our study demonstrates the value of using statistical analyses of protein sequences and their predicted structures to better understand the fragmentation of the intact protein ions in the gas phase.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Density-driven ionization potential depression and its effects on material properties

Changes in ionization potential at high density drive changes in material transport properties and often in crystal structure and equation of state. Current models used to describe and predict these effects have not been tested in regimes much beyond ~200 GPa, because of limitations in experimental techniques. Now, however, high-energy laser facilities with flexible pulse-shaping capabilities have made it possible to reach pressures in the 1000 GPa range, while maintaining temperatures below 1 eV. We have used these new methods to ramp-compress cobalt and magnesium and have measured shifts in the k-shell emission lines to infer changes in ionization stage, and x-ray diffraction to measure changes in crystal structure. In the case of cobalt, commonly-used detailed models for effective ionization based on isolated-atom electronic structure are shown to give the wrong answer, while self-consistent density-functional-theory-based models reproduce the data well. In the case of magnesium, zero-kelvin density functional theory predictions of density-driven electron localization in lattice interstitials (so-called electride phases) at high pressure are found to be too simple to describe material evolution along a laser ramp-compression pathway. Instead, by a combination of experiment, first-principles theory and evolutionary structure-searching algorithms, we have discovered several unexpected lower-symmetry metastable structures. First principles results find that the density of localized interstitial charge in the high-pressure magnesium phases is too low to be measurable with x-ray diffraction, and the body of theory work which has predicted high pressure electride phases for many systems, based on analysis of electron localization function, needs to be re-examined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

A bi-level spatiotemporal clustering approach and its application to drought extraction

We present a novel flexible bi-level spatiotemporal clustering algorithm to extract events based on their intensity and spatiotemporal structures. Our algorithm consists of using (i) a novel space-time k-means clustering to obtain spatiotemporally coherent intensity clusters, and (ii) a density-based spatial clustering of applications with noise (DBSCAN) to spatiotemporally section the intensity clusters into individual events. We discuss the development of the algorithm, the selection, tuning and meaning of the parameters within each step, as well as its validation. Finally, we apply the algorithm to a spatiotemporal drought index, standardized vapor pressure deficit drought index (SVDI), over the continental United States (US) from 1980–2021 and show that it captures historical drought events over the continental United States and their spatiotemporal extents.

17 WIND ENERGY↗

NASA NTRSDate not supplied

Validation of the Hypersolve CFD Solver for Entry Descent and Landing Applications

The functional equivalence of the HyperSolve unstructured edge-based, finite-volume computational fluid dynamics code to the Langley Aerothermodynamic Upwind Relaxation Algorithm multiblock structured grid code is documented for applications of interest to the Entry, Descent, and Landing community. A suite of cases using a range of thermochemical gas models on relevant vehicle configurations were analyzed with both codes and the results compared. A tolerance of ±4% difference in surface pressure and surface heat flux from a benchmark LAURA solution was used as the criterion for functional equivalence, and comparisons of flowfield quantities are also included to verify that the thermochemical nonequilibrium capabilities in HyperSolve match those of the LAURA code. The functional equivalence of the HyperSolve unstructured edge-based finite-volume computational fluid dynamics (CFD) code to the Langley Aerothermodynamic Upwind Relaxation Algorithm (LAURA) multiblock structured grid code is documented for applications of interest to the Entry, Descent, and Landing (EDL) community. A suite of cases using a range of thermochemical gas models on EDL-relevant vehicle configurations were analyzed with both codes and the results compared. A tolerance of ±4% difference in surface pressure and surface heat flux from a benchmark LAURA solution was used as the criterion for functional equivalence, and comparisons of flow field quantities are also included to verify that the thermochemical nonequilibrium capabilities in HyperSolve match those of the LAURA code. In general, HyperSolve predictions for surface pressure and surface heat flux are in close agreement with those predicted by LAURA.

hypersolve↗

NASA NTRSDate not supplied

Validation of the HyperSolve CFD Solver for Entry Descent and Landing Applications

hypersolve↗

DOE OSTI2023

On the use of NMR distance measurements for assessing surface site homogeneity

The past few decades have seen tremendous growth in the area of single-site heterogeneous catalysis, which aims to combine the best aspects of homogeneous and heterogeneous catalysis, namely molecular-level site control and ease of separation/recycling. Despite this, we still do not have a means of assessing site homogeneity and whether the produced catalyst is indeed a “single-site”. Recent developments have enabled the use of NMR-based distance measurements to determine the conformations and configurations of surface sites, leading to the question whether such measurements can be used to distinguish materials containing either single or multiple surface sites with otherwise indistinguishable NMR properties. Here, we describe a Monte Carlo-based multi-structure search algorithm and its application to the determination of multi-site structures from supported metal complexes. The sensitivity of REDOR data to the existence of multiple sites is assessed using synthetic data and prior literature examples are revisited to determine whether the single-site approximation was indeed appropriate. We lastly apply this new methodology to differentiate the configurations of zirconocene complexes grafted onto alumina supports that were thermally treated at different temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗