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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Structural constraint integration in a generative model for the discovery of quantum materials

Billions of organic molecules have been computationally generated, yet functional inorganic materials remain scarce due to limited data and structural complexity. Here, in this work, we introduce Structural Constraint Integration in a GENerative model (SCIGEN), a framework that enforces geometric constraints, such as honeycomb and kagome lattices, within diffusion-based generative models to discover stable quantum materials candidates. SCIGEN enables conditional sampling from the original distribution, preserving output validity while guiding structural motifs. This approach generates ten million inorganic compounds with Archimedean and Lieb lattices, over 10% of which pass multistage stability screening. High-throughput density functional theory calculations on 26,000 candidates shows over 95% convergence and 53% structural stability. A graph neural network classifier detects magnetic ordering in 41% of relaxed structures. Furthermore, we synthesize and characterize two predicted materials, TiPd 0.22 Bi 0.88 and Ti 0.5 Pd 1.5 Sb, which display paramagnetic and diamagnetic behaviour, respectively. Our results indicate that SCIGEN provides a scalable path for generating quantum materials guided by lattice geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Fractional-order difference equations for physical lattices and some applications

Fractional-order operators for physical lattice models based on the Grünwald-Letnikov fractional differences are suggested. We use an approach based on the models of lattices with long-range particle interactions. The fractional-order operators of differentiation and integration on physical lattices are represented by kernels of lattice long-range interactions. In continuum limit, these discrete operators of non-integer orders give the fractional-order derivatives and integrals with respect to coordinates of the Grünwald-Letnikov types. As examples of the fractional-order difference equations for physical lattices, we give difference analogs of the fractional nonlocal Navier-Stokes equations and the fractional nonlocal Maxwell equations for lattices with long-range interactions. Continuum limits of these fractional-order difference equations are also suggested.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

DEPRECATED JacketSE (WISDEM®) [SWR-14-23]

THIS REPOSITORY IS DEPRECATED AND WAS ARCHIVED (READ-ONLY) on June 19, 2020. WISDEM has moved to a single, integrated repository at https://github.com/orgs/NLRWindSystems/repositories JacketSE is a DEPRECATED systems engineering model for 3 and 4-legged lattice structures (jackets) supporting tubular steel towers for offshore wind turbines. A module for static hydrodynamic, aerodynamic, and structural design and analysis of wind turbine jacket and towers within the Systems Engineering toolbox.

Damiani, Rick↗
NASA NTRS1984

Identification of the dynamics of a two-dimensional grid structure using least square lattice filters

The basic theory of least square lattice filters and their use in identification of structural dynamics systems is summarized. Thereafter, this theory is applied to a two-dimensional grid structure made of overlapping bars. Previously, this theory has been applied to an integral beam. System identification results are presented for both simulated and experimental tests and they are compared with those predicted using finite element modelling. The lattice filtering approach works well for simulated data based on finite element modelling. However, considerable discrepancy exists between estimates obtained from experimental data and the finite element analysis. It is believed that this discrepancy is the result of inadequacies in the finite element modelling to represent the damped motion of the laboratory apparatus.

Montgomery, R. C.↗
DOE OSTI2025

Learning PDFs through interpretable latent representations in Mellin space

Representing the parton distribution functions (PDFs) of the proton and other hadrons through flexible, high-fidelity parametrizations has been a long-standing goal of particle physics phenomenology. This is particularly true since the chosen parametrization methodology can play an influential role in the ultimate PDF uncertainties as extracted in QCD global analyses; these, in turn, are often determinative of the reach of experiments at the LHC and other facilities to nonstandard physics, including at large 𝑥, where parametrization effects can be significant. In this study, we explore a series of encoder-decoder machine-learning (ML) models with various neural-network topologies as efficient means of reconstructing PDFs from meaningful information stored in an interpretable latent space. Given recent effort to pioneer synergies between QCD analyses and lattice-gauge calculations, we formulate a latent representation based on the behavior of PDFs in Mellin space, i.e., their integrated moments, and test the ability of various models to decode PDFs from this information faithfully. We introduce a numerical package, PDFdecoder, which implements several encoder-decoder models to reconstruct PDFs with high fidelity and use this end-to-end tool to explore how such neural-network-based models might connect PDF parametrizations to underlying properties like their Mellin moments. We additionally dissect patterns of learned correlations between encoded Mellin moments and reconstructed PDFs that suggest opportunities for further improvements to ML-based approaches to PDF parametrizations and uncertainty quantification.

Machine learning↗
DOE OSTI2014

Gravitational waves from preheating in M-flation

Matrix inflation, or M-flation, is a string theory motivated inflationary model with three scalar field matrices and gauge fields in the adjoint representation of the U(N) gauge group. One of these 3N{sup 2} scalars appears as the effective inflaton while the rest of the fields (scalar and gauge fields) can play the role of isocurvature fields during inflation and preheat fields afterwards. There is a region in parameter space and initial field values, ''the hilltop region'', where predictions of the model are quite compatible with the recent Planck data. We show that in this hilltop region, if the inflaton ends up in the supersymmetric vacuum, the model can have an embedded preheating mechanism. Couplings of the preheat modes are related to the inflaton self-couplings and therefore are known from the CMB data. Through lattice simulations performed using a symplectic integrator, we numerically compute the power spectra of gravitational waves produced during the preheating stage following M-flation. The preliminary numerical simulation of the spectrum from multi-preheat fields peaks in the GHz band with an amplitude Ω{sub gw}h{sup 2}∝10{sup −16}, suggesting that the model has concrete predictions for the ultra-high frequency gravity-wave probes. This signature could be used to distinguish the model from rival inflationary models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Lasing from Finite Plasmonic Nanoparticle Lattices

Small lasers can generate coherent light for integrated photonics, in-vivo cellular imaging, and solid-state lighting. Unlike conventional lasers, plasmonic lasers can generate coherent light at sub-wavelength scales, although cavity architectures based on metal films and semiconducting gain exhibit large radiative losses and lack directional emission. In contrast, two-dimensional (2D) metal nanoparticle arrays surrounded by organic dyes can support lasing with high directionality at room temperature. Yet, the relationship between the number of nanoparticles in a finite lattice and their lasing emission characteristics is unknown. Here we show that the number of units in 2D gold nanoparticle lattices is critical to generate robust cavity resonances and lasing emission. Narrower lattice plasmons associated with stronger electromagnetic near fields are observed as nanoparticle number increases. Experimentally, we demonstrate lasing from a 30x30 nanoparticle lattice. Semi-quantum modeling indicates lower lasing thresholds and faster population inversion dynamics with higher nanoparticle numbers. These findings indicate that finite lattices of nanoparticles integrated with gain can function as independent, coherent light sources for optical multiplexing and lab-on-a-chip applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Online Modelling and Optimization of Nonlinear Integrable Systems

Nonlinear integrable optics was recently proposed as a design approach to increase the limits on beam brightness and intensity imposed by fast collective instabilities. To study these systems experimentally, a new research electron and proton storage ring, the Integrable Optics Test Accelerator, was constructed and recently commissioned at Fermilab. Beam-based diagnostics and online modelling of nonlinear systems presents unique challenges - in this paper, we report on our efforts to develop optimization methods suited for such lattices. We explore the effectiveness of neural networks as fast online surrogate estimators, and integrate them into a beam-based tuning algorithm. We also develop a method of knob dimensionality reduction and subsequent robust multivariate optimization for maximizing key performance metrics under complicated lattice optics constraints.

43 PARTICLE ACCELERATORS↗
NASA NTRS2019

Modeling of Tunable Elastic Ultralight Aircraft

Aircraft weight is one of the most critical factors in the design and operation of modern vehicles. The ability to integrate ultra-light materials into the primary load bearing structures has the potential to reduce aircraft weight significantly. Ultralight materials tend to be lattice-based meta-materials that are difficult and computationally expensive to model. One of the advantages of meta-materials is to be able to tune or "program" their bulk material properties through the placement of heterogeneous components in the material. A large amount of time devoted to the simulation in the development time for the tuning of the material can be a barrier to the adoption of large scale lattice materials. In this paper, we present a workflow and analysis tool-set to provide first-order estimates for rapid development of engineered lattice materials for aerospace applications. We present results for estimating the displacement and maximum structural stresses.

cellular solids↗
NASA NTRS1993

Accuracy of the Generalized Self-Consistent Method in Modelling the Elastic Behaviour of Periodic Composites

Local stress and strain fields in the unit cell of an infinite, two-dimensional, periodic fibrous lattice have been determined by an integral equation approach. The effect of the fibres is assimilated to an infinite two-dimensional array of fictitious body forces in the matrix constituent phase of the unit cell. By subtracting a volume averaged strain polarization term from the integral equation we effectively embed a finite number of unit cells in a homogenized medium in which the overall stress and strain correspond to the volume averaged stress and strain of the constrained unit cell. This paper demonstrates that the zeroth term in the governing integral equation expansion, which embeds one unit cell in the homogenized medium, corresponds to the generalized self-consistent approximation. By comparing the zeroth term approximation with higher order approximations to the integral equation summation, both the accuracy of the generalized self-consistent composite model and the rate of convergence of the integral summation can be assessed. Two example composites are studied. For a tungsten/copper elastic fibrous composite the generalized self-consistent model is shown to provide accurate, effective, elastic moduli and local field representations. The local elastic transverse stress field within the representative volume element of the generalized self-consistent method is shown to be in error by much larger amounts for a composite with periodically distributed voids, but homogenization leads to a cancelling of errors, and the effective transverse Young's modulus of the voided composite is shown to be in error by only 23% at a void volume fraction of 75%.

Walker, Kevin P.↗
NASA NTRS1980

Higher order farfield drag minimization for a subcritical wing design code

A higher order Trefftz plane model of the undistorted interacting wing wakes of two symmetric subsonic planforms has been developed and integrated with an existing vortex lattice wing design code. The Trefftz plane calculation provides continuous, piecewise quadratically varying bound circulations, which are then interpolated in the nearfield vortex lattice representation of the wing. Integration of the surface slopes for a specified chord loading function provides the design wing camber surfaces. This paper outlines the theoretical development and presents comparisons between results obtained using the present theory and (1) previous exact solutions for minimum induced drag and (2) previous wing designs obtained using a discrete vortex wake moded.

Kuhlman, J. M.↗
DOE OSTI2021

A Review of Lattice-Boltzmann Models Coupled with Geochemical Modeling Applied for Simulation of Advanced Waterflooding and Enhanced Oil Recovery Processes

To maintain economic profit and improve the oil production efficiency after the primary and secondary production phase, advanced waterflooding techniques such as low salinity waterflooding in carbonate reservoirs have been investigated in numerical simulations, laboratory experiments, and field pilot tests. Multiple underlying mechanisms have been proposed based on these studies, and they are still under debate. Various numerical modeling approaches are introduced, but there exists a lack of a pore-scale comprehensive modeling scheme to fully understand the processes. Lattice-Boltzmann method (LBM) is a type of numerical fluid flow modeling technique that shows capabilities and flexibilities in modeling pore-scale fluid flow to integrate physical–chemical processes within complex structures. The intrinsic feature of LBM makes it a promising framework for simulating advanced waterflooding due to its flexibility, accuracy, and parallel efficiency. LBM works either by itself for solving reactive transport problems or by coupling with a third-party reaction solver. This review mainly introduces the LBM fluid flow and reactive transport capabilities and the concept and modeling approaches to simulate advanced waterflooding techniques. Meanwhile, an evaluation of the coupled LBM models for enhanced oil recovery (EOR) simulations is discussed with future research challenges and directions concluded.

02 PETROLEUM↗
NASA NTRS2012

Low Average Sidelobe Slot Array Antennas for Radiometer Applications

In radiometer applications, it is required to design antennas that meet low average sidelobe levels and low average return loss over a specified frequency bandwidth. It is a challenge to meet such specifications over a frequency range when one uses resonant elements such as waveguide feed slots. In addition to their inherent narrow frequency band performance, the problem is exacerbated due to modeling errors and manufacturing tolerances. There was a need to develop a design methodology to solve the problem. An iterative design procedure was developed by starting with an array architecture, lattice spacing, aperture distribution, waveguide dimensions, etc. The array was designed using Elliott s technique with appropriate values of the total slot conductance in each radiating waveguide, and the total resistance in each feed waveguide. Subsequently, the array performance was analyzed by the full wave method of moments solution to the pertinent integral equations. Monte Carlo simulations were also carried out to account for amplitude and phase errors introduced for the aperture distribution due to modeling errors as well as manufacturing tolerances. If the design margins for the average sidelobe level and the average return loss were not adequate, array architecture, lattice spacing, aperture distribution, and waveguide dimensions were varied in subsequent iterations. Once the design margins were found to be adequate, the iteration was stopped and a good design was achieved. A symmetric array architecture was found to meet the design specification with adequate margin. The specifications were near 40 dB for angular regions beyond 30 degrees from broadside. Separable Taylor distribution with nbar=4 and 35 dB sidelobe specification was chosen for each principal plane. A non-separable distribution obtained by the genetic algorithm was found to have similar characteristics. The element spacing was obtained to provide the required beamwidth and close to a null in the E-plane end-fire direction. Because of the alternating slot offsets, grating lobes called butterfly lobes are produced in non-principal planes close to the H-plane. An attempt to reduce the influence of such grating lobes resulted in a symmetric design.

Rengarajan, Sembiam↗
DOE OSTI2021

A dissolution model of alite coupling surface topography and ions transport under different hydrodynamics conditions at microscale

Portland cement is the most produced material in the world. The hydration process of cement consists of a group of complex chemical reactions. In order to investigate the mechanism of cement hydration, it is vital to study the hydration of each phase separately. An integrated model is proposed in this paper to simulate the dissolution of alite under different hydrodynamic conditions at microscale, coupling Kinetic Monte Carlo model (KMC), Lattice Boltzmann method (LBM) and diffusion boundary layer (DBL). The dissolution of alite is initialised with KMC. Two Multiple-relaxation-time (MRT) LB models are used to simulate the fluid flow and transport of ions, respectively. For solid-liquid interface, DBL is adapted to calculate the concentration gradient and dissolution flux. The model is validated with experiment from literature. The simulation results show good agreements with the results published in the literature.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Demonstration of Full Core Reactor Depletion with MPACT

MPACT is a three-dimensional (3-D) whole core transport code capable of generating sub-pin level power distributions. This feature is accomplished by obtaining the integral transport solutions to the heterogeneous reactor problem in which the actual detailed geometrical configuration of fuel components such as the pellet and cladding is modelled explicitly.. The cross section data needed for the neutron transport calculation are obtained directly from a multigroup microscopic cross section library similar to those used in lattice physics codes. Hence MPACT involves neither a priori homogenization nor group condensation for the core spatial solution. The integral transport solution is obtained by means of the method of characteristics (MOC) that employs discrete ray tracing. Since the direct application of the 3-D MOC capability in MPACT to 3-D core configuration requires considerable amounts of memory and computing time for practical reactor applications, an alternative approximate 3-D solution method was implemented in MPACT based on a 2D-1D approach which employs planar MOC solutions in the framework of the 3-D coarse mesh finite difference (CMFD) formulation. The axial coupling is resolved by one-dimensional (1-D) diffusion solutions and the planar and axial problems are coupled through the transverse leakage. The use of a lower order 1-D solution in the axial direction is justified by the fact that most heterogeneity in the core occurs in the radial direction rather than the axial. However, it is possible to use one of the higher order methods in MPACT such as the 1-D SN kernel if improved solution accuracy is desired. The CMFD formulation which originally served as an efficient nodal formulation is used in MPACT to accelerate the whole core transport calculation. The basic mesh in the CMFD formulation is a pin cell which is much coarser than the flat source regions defined for MOC calculations. The concept of dynamic homogenization of group constants for the pin cells provides the basis of the CMFD formulation in whole core transport calculation. The intra-cell flux distribution determined from the MOC calculation is used to generate the homogenized cell constants while the MOC cell surface averaged currents are used to determine the radial nodal coupling coefficients. This dynamic implementation of the equivalence theory formulation ensures the same transport solution is obtained with CMFD as the one obtained using unaccelerated MOC calculations alone. The ability of MPACT to predict the Hot, Zero Power (HZP) condition of a reactor was reported in CASL-U-2014-0045-000. The purpose of this report is to demonstrate the capability of MPACT to simulate the operation of a reactor at Hot, Full Power (HFP) conditions during normal operation throughout a full operating cycle. The time scale for a reactor burnup cycle is typically one to two years and therefore short time phenomena such as the effect of delayed neutrons can be neglected. Instead the time dependence can be treated quasi-statically using the depletion algorithm presented in CASL-U-2013-0276-001. The full power operation requires thermal hydraulic feedback to be present during the entire simulation which will utilize the work in CASL-U-2014-0051-000. However, due to the significant computational burden of the coupled physics simulation, a simplified thermal hydraulic model is used for the analysis reported here which is principally intended to demonstrate the full core neutronics depletion. In addition to the thermal hydraulic feedback, the effect of Boron 10 depletion should be modeled in cases where major boron additions are not performed for extended periods of time. Each of these capabilities will be described in the following sections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Predicting intragranular misorientation distributions in polycrystalline metals using the viscoplastic self-consistent formulation

In a recent paper, we reported the methodology to calculate intragranular fluctuations in the instantaneous lattice rotation rates in polycrystalline materials within the mean-field viscoplastic self-consistent (VPSC) model. Here, this paper is concerned with the time integration and subsequent use of these fluctuations to predict orientation-dependent misorientation distributions developing inside each grain representing the polycrystalline aggregate. To this end, we propose and assess two approaches to update the intragranular misorientation distribution within the VPSC framework. To illustrate both approaches, we calculate intragranular misorientations in face-centered cubic polycrystals deformed in tension and plane-strain compression. These predictions are tested by comparison with corresponding experiments for polycrystalline copper and aluminum, respectively, and with full-field calculations. It is observed that at sufficiently high strains some grains develop large misorientations that may lead to grain fragmentation and/or act as driving forces for recrystallization. Finally, the proposed VPSC-based prediction of intragranular misorientations enables modeling of grain fragmentation, as well as a more accurate modeling of texture using a computationally efficient mean-field approach, as opposed to computationally more expensive full-field approaches.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Concentration fluctuations in miscible polymer blends: Influence of temperature and chain rigidity

In contrast to binary mixtures of small molecule fluids, homogeneous polymer blends exhibit relatively large concentration fluctuations that can strongly affect the transport properties of these complex fluids over wide ranges of temperatures and compositions. The spatial scale and intensity of these compositional fluctuations are studied by applying Kirkwood-Buff theory to model blends of linear semiflexible polymer chains with upper critical solution temperatures. The requisite quantities for determining the Kirkwood-Buff integrals are generated from the lattice cluster theory for the thermodynamics of the blend and from the generalization of the random phase approximation to compressible polymer mixtures. We explore how the scale and intensity of composition fluctuations in binary blends vary with the reduced temperature τ ≡ (T − T{sub c})/T (where T{sub c} is the critical temperature) and with the asymmetry in the rigidities of the components. Knowledge of these variations is crucial for understanding the dynamics of materials fabricated from polymer blends, and evidence supporting these expectations is briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗