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At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Host-region parameters for an adjustable model for crustal earthquakes to facilitate the implementation of the backbone approach to building ground-motion logic trees in probabilistic seismic hazard analysis

The backbone approach to constructing a ground-motion logic tree for probabilistic seismic hazard analysis (PSHA) can address shortcomings in the traditional approach of populating the branches with multiple existing, or potentially modified, ground-motion models (GMMs) by rendering more transparent the relationship between branch weights and the resulting distribution of predicted accelerations. To capture epistemic uncertainty in a tractable manner, there are benefits in building the logic tree through the application of successive adjustments for differences in source, path, and site characteristics between the host region of the selected backbone GMM and the target region for which the PSHA is being conducted. The implementation of this approach is facilitated by selecting a backbone GMM that is amenable to such host-to-target adjustments for individual source, path, and site characteristics. The NGA-West2 GMM of Chiou and Youngs (CY14) has been identified as a highly adaptable model for crustal seismicity that is well suited to such adjustments. Rather than using generic source, path, and site characteristics assumed appropriate for the host region, the final suite of adjusted GMMs for the target region will be better constrained if the host-region parameters are defined specifically on the basis of their compatibility with the CY14 backbone GMM. To this end, making use of a recently developed crustal shear-wave velocity profile consistent with CY14, we present an inversion of the model to estimate the key source and path parameters, namely the stress parameter and the anelastic attenuation. With these outputs, the effort in constructing a ground-motion logic tree for any PSHA dealing with crustal seismicity can be focused primarily on the estimation of the target-region characteristics and their associated uncertainties. The inversion procedure can also be adapted for any application in which different constraints might be relevant.

Stafford, Peter J.↗
DOE OSTI2026

EvoDiffMol: evolutionary diffusion framework for 3D molecular design with optimized properties

Designing molecules with specific target properties remains a fundamental challenge in computational chemistry. While existing approaches show promise, most rely on simplified representations like SMILES strings or 2D graphs that lack essential three-dimensional geometric information. We present EvoDiffMol, a computational framework that integrates evolutionary algorithms with three-dimensional diffusion models for property-driven molecular generation. The method operates through adaptive evolutionary optimization, where population-based selection guides the generation process toward desired property landscapes. EvoDiffMol supports both unconstrained molecular design and scaffold-constrained generation that preserves fixed substructures while optimizing complementary regions. Comprehensive evaluation demonstrates exceptional performance, achieving the highest drug-likeness score (0.94) among all compared state-of-the-art methods while maintaining excellent validity, uniqueness, and novelty. Beyond single property optimization, the framework demonstrates flexible multi-property optimization capabilities, simultaneously controlling multiple molecular descriptors including synthetic accessibility, lipophilicity, topological polar surface area, and clinically relevant ADMET properties such as cardiotoxicity (hERG) and intestinal permeability (Caco-2). This adaptability spans from simple descriptors to practical pharmaceutical endpoints without requiring complete model retraining. The framework achieves precise control over target property values, generating molecules with properties closely matching specified targets for both single and multiple descriptors. Scaffold-constrained experiments preserve fixed molecular cores while maintaining effective property optimization. The three-dimensional representation offers advantages in maintaining structural validity during iterative optimization, with potential for geometry-aware applications in materials science and drug discovery.

3D molecular generation↗
NASA NTRS1974

Structure of the Jovian envelope from Pioneer 10 gravity data

Measurement of Jupiter's zonal harmonics J2 and J4 by the celestial mechanics experiment on Pioneer 10 may be used to obtain a constraint on the structure of the outer envelope of Jupiter, using an inversion technique which is insensitive to the structure of the deep interior for a plausible class of planetary models. The derived structure is consistent with an adiabatic, solar-composition envelope with a starting temperature of 250 plus or minus 40 K at 1 bar pressure.

Anderson, J. D.↗
NASA NTRS1985

Observations of the J = 10 manifold of the pure rotational band of phosphine on Saturn

Saturn was observed in the vicinity of the J = 10 manifold of the pure rotational band of phosphine on 1984 July 10 and 12 from NASA's Kuiper Airborne Observatory with the facility far-infrared cooled grating spectrometer. On each night observations of the full disk plus rings were made at 4 to 6 discrete wavelengths which selectively sampled the manifold and the adjacent continuum. The previously reported detection of this manifold is confirmed. After subtraction of the flux due to the rings, the data are compared with disk-averaged models of Saturn. It is found that PH3 must be strongly depleted above the thermal inversion (approx. 70 mbar). The best fitting models consistent with other observational constraints indicate that PH3 is significantly depleted at even deeper atmospheric levels (or = 500 mbar), implying an eddy diffusion coefficient for Saturn of 10 to the 4 cm sq/sec.

Haas, M. R.↗
NASA NTRS1989

Stress analysis method for clearance-fit joints with bearing-bypass loads

A simple direct stress analysis method is proposed for a laminate with a clearance-fit fastener subjected to combined bearing and bypass loads in tension or compression, including bearing and bypass loads on bolt-hole contact and local stresses. The approach uses a linear-elastic finite element analysis with an inverse formulation; conditions along the bolt-hole interface are specified by constraint equations that limit nodal displacements to a circular arc corresponding to the bolt diameter. The application of the method to the analysis of the effects of bearing-bypass loading on bolt-hole contact angles and local stresses, with the plate material properties representing a quasi-isotropic T300/5208 graphite/epoxy laminate, is discussed.

Naik, R. A.↗
DOE OSTI2025

Diffusion kinetics of 3 He in pyroxene and plagioclase and applications to cosmogenic exposure dating and paleothermometry in mafic rocks

In this study, we investigate the diffusivity of cosmogenic 3 He in a variety of plagioclase and pyroxene compositions, and its application to paleothermometry and exposure dating in these minerals, through stepwise degassing experiments. While cosmogenic 3 He has been utilized for exposure dating in pyroxene for decades due to its retentivity, plagioclase, often found along with pyroxene in mafic rocks, is generally less retentive of cosmogenic noble gas. However, the diffusivity of 3 He in either plagioclase or pyroxene has not yet been measured quantitatively. A challenge in measuring diffusion kinetics by step-degassing experiments in poorly retentive minerals is the fact that significant amounts of He can be lost prior to the experiment. To address this issue, we apply a forward “multiple diffusion domain” (MDD) inversion model that includes model predictions of initial gas loss during irradiation and storage of the samples to account for this observation and add constraints to the diffusion parameters. We find that 3 He diffusivity in plagioclase appears to be highly variable. This variability can be explained by the MDD inversion models' inability to constrain the diffusion parameters when significant gas has been lost during irradiation and/or prolonged storage prior to experiment analysis, resulting in an overestimation of 3 He retentivity. Plagioclase samples that were kept frozen after irradiation, to limit this initial gas loss, yielded the most reliable estimate of diffusion kinetics. We find that 3 He in plagioclase is diffusively lost at Earth's surface temperatures on a timescale of 100 years and is therefore unsuitable for surface temperature paleothermometry. On the contrary, we find cosmogenic 3 He in pyroxene to be retentive at Earth's surface temperatures on a 1-million-year timescale.

Bergelin, Marie [Berkeley Geochronology Center (BG↗
NASA NTRS1991

A theory of photometric stereo for a class of diffuse non-Lambertian surfaces

A theory of photometric stereo is proposed for a large class of non-Lambertian reflectance maps. The authors review the different reflectance maps proposed in the literature for modeling reflection from real-world surfaces. From this, they obtain a mathematical class of reflectance maps to which the maps belong. They show that three lights can be sufficient for a unique inversion of the photometric stereo equation for the entire class of reflectance maps. They also obtain a constraint on the positions of light sources for obtaining this solution. They investigate the sufficiency of three light sources to estimate the surface normal and the illuminant strength. The issue of completeness of reconstruction is addressed. They shown that if k lights are sufficient for a unique inversion, 2k lights are necessary for a complete inversion.

Tagare, Hemant D.↗
DOE OSTI2024

Volcanic arc rigidity variations illuminated by coseismic deformation of the 2011 Tohoku-oki M9

Rock strength has long been linked to lithospheric deformation and seismicity. However, independent constraints on the related elastic heterogeneity are missing, yet could provide key information for solid Earth dynamics. Using coseismic Global Navigation Satellite Systems (GNSS) data for the 2011 M9 Tohoku-oki earthquake in Japan, we apply an inverse method to infer elastic structure and fault slip simultaneously. We find compliant material beneath the volcanic arc and in the mantle wedge within the partial melt generation zone inferred to lie above ~100 km slab depth. We also identify low-rigidity material closer to the trench matching seismicity patterns, likely associated with accretionary wedge structure. Along with traditional seismic and electromagnetic methods, our approach opens up avenues for multiphysics inversions. Those have the potential to advance earthquake and volcano science, and in particular once expanded to InSAR type constraints, may lead to a better understanding of transient lithospheric deformation across scales.

58 GEOSCIENCES↗
NASA NTRS2012

GRAIL Refinements to Lunar Seismic Structure

The present ]day internal structure of the Moon provides insight not only into its own formation and evolution, but also that of all rocky planetary bodies. The most direct way to probe a planet fs interior structure is through seismology. As part of the Apollo lunar missions, four seismometers were deployed on the nearside surface of the Moon between the years 1969 and 1972. These instruments operated continuously until 1977, forming the only substantial extraterrestrial seismic data set in existence. These data have been used to constrain various aspects of the seismic velocity and density structure of the Moon. Typical 1-D models recognize a 30-60 km thick crust overlying a nearly constant ]velocity mantle, and extend to a depth of approximately 1000 km, below which the lack of penetrating moonquake ray ]paths precludes the seismic determination of deeper structure. Previously, the lack of observed moonquakes from the far side of the Moon has been used to infer the presence of a highly attenuating (possibly molten) core. Indirect geophysical measurements such as moment of inertia, magnetic induction, lunar laser ranging, and elemental abundances of mare basalts also place varying constraints on core size and state. In combination with seismic studies, these indirect measurements have been used to arrive at a commonly accepted model of the Moon's deepest interior that includes a solid inner and fluid outer core, overlain by a partial melt boundary layer. We recently applied modern array seismology techniques to the Apollo data and revealed detailed core structure, including the first direct confirmation of the presence of a solid inner core. Our study focused on the identification of core ]reflected phases in deep moonquake seismograms. The resulting model of the Moon fs innermost structure was found to be consistent with the commonly accepted model. However, the modeled layer radii may vary by tens of kilometers, as is expected when accounting for uncertainties such as moonquake location, timing errors, and potential seismic heterogeneities. In addition, the modeled velocities may vary with a 1-to-1 trade ]off with the modeled reflector depth. The GRAIL (Gravity Recovery and Interior Laboratory) mission, launched in Sept. 2011, placed two nearly identical spacecraft in lunar orbit. The two satellites make extremely high-resolution measurements of the lunar gravity field, which can be used to constrain the interior structure of the Moon using a "crust to core" approach. GRAIL fs constraints on crustal thickness, mantle structure, core radius and stratification, and core state (solid vs. molten) will complement seismic investigations in several ways. Here we present a progress report on our efforts to advance our knowledge of the Moon fs internal structure using joint gravity and seismic analyses. We will focus on methodology, including 1) refinements to the seismic core constraint accomplished through array processing of Apollo seismic data, made by applying a set of travel time corrections based on GRAIL structure estimates local to each Apollo seismic station; 2) modeling deep lunar structure through synthetic seismograms, to test whether the seismic core model can reproduce the core reflections observed in the Apollo seismograms; and 3) a joint seismic and gravity inversion in which we attempt to fit a family of seismic structure models with the gravity constraints from GRAIL, resulting in maps of seismic velocities and densities that vary from a nominal model both laterally and with depth.

Weber, Renee↗
DOE OSTI2020

On the Derivation of Quasi-Newton Formulas for Optimization in Function Spaces

Newton’s method is usually preferred when solving optimization problems due to its superior convergence properties compared to gradient-based or derivative-free optimization algorithms. However, deriving and computing second-order derivatives needed by Newton’s method often is not trivial and, in some cases, not possible. In such cases quasi-Newton algorithms are a great alternative. In this paper, we provide a new derivation of well-known quasi-Newton formulas in an infinite-dimensional Hilbert space setting. Furthermore, it is known that quasi-Newton update formulas are solutions to certain variational problems over the space of symmetric matrices. In this paper, we formulate similar variational problems over the space of bounded symmetric operators in Hilbert spaces. By changing the constraints of the variational problem we obtain updates (for the Hessian and Hessian inverse) not only for the Broyden-Fletcher-Goldfarb-Shanno (BFGS) quasi-Newton method but also for Davidon–Fletcher–Powell (DFP), Symmetric Rank One (SR1), and Powell-Symmetric-Broyden (PSB). In addition, for an inverse problem governed by a partial differential equation (PDE), we derive DFP and BFGS “structured” secant formulas that explicitly use the derivative of the regularization and only approximates the second derivative of the misfit term. We show numerical results that demonstrate the desired mesh-independence property and superior performance of the resulting quasi-Newton methods.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1972

A finite-difference method for transonic airfoil design.

This paper describes an inverse method for designing transonic airfoil sections or for modifying existing profiles. Mixed finite-difference procedures are applied to the equations of transonic small disturbance theory to determine the airfoil shape corresponding to a given surface pressure distribution. The equations are solved for the velocity components in the physical domain and flows with embedded shock waves can be calculated. To facilitate airfoil design, the method allows alternating between inverse and direct calculations to obtain a profile shape that satisfies given geometric constraints. Examples are shown of the application of the technique to improve the performance of several lifting airfoil sections. The extension of the method to three dimensions for designing supercritical wings is also indicated.

Steger, J. L.↗
NASA NTRS1986

Computational methods for the identification of spatially varying stiffness and damping in beams

A numerical approximation scheme for the estimation of functional parameters in Euler-Bernoulli models for the transverse vibration of flexible beams with tip bodies is developed. The method permits the identification of spatially varying flexural stiffness and Voigt-Kelvin viscoelastic damping coefficients which appear in the hybrid system of ordinary and partial differential equations and boundary conditions describing the dynamics of such structures. An inverse problem is formulated as a least squares fit to data subject to constraints in the form of a vector system of abstract first order evolution equations. Spline-based finite element approximations are used to finite dimensionalize the problem. Theoretical convergence results are given and numerical studies carried out on both conventional (serial) and vector computers are discussed.

Banks, H. T.↗
NASA NTRS2005

A Generic Inner-Loop Control Law Structure for Six-Degree-of-Freedom Conceptual Aircraft Design

A generic control system framework for both real-time and batch six-degree-of-freedom (6-DOF) simulations is presented. This framework uses a simplified dynamic inversion technique to allow for stabilization and control of any type of aircraft at the pilot interface level. The simulation, designed primarily for the real-time simulation environment, also can be run in a batch mode through a simple guidance interface. Direct vehicle-state acceleration feedback is required with the simplified dynamic inversion technique. The estimation of surface effectiveness within real-time simulation timing constraints also is required. The generic framework provides easily modifiable control variables, allowing flexibility in the variables that the pilot commands. A direct control allocation scheme is used to command aircraft effectors. Primary uses for this system include conceptual and preliminary design of aircraft, when vehicle models are rapidly changing and knowledge of vehicle 6-DOF performance is required. A simulated airbreathing hypersonic vehicle and simulated high-performance fighter aircraft are used to demonstrate the flexibility and utility of the control system.

Cox, Timothy H.↗
NASA NTRS2005

A Generic Inner-Loop Control Law Structure for Six-Degree-of-Freedom Conceptual Aircraft Design

A generic control system framework for both real-time and batch six-degree-of-freedom simulations is presented. This framework uses a simplified dynamic inversion technique to allow for stabilization and control of any type of aircraft at the pilot interface level. The simulation, designed primarily for the real-time simulation environment, also can be run in a batch mode through a simple guidance interface. Direct vehicle-state acceleration feedback is required with the simplified dynamic inversion technique. The estimation of surface effectiveness within real-time simulation timing constraints also is required. The generic framework provides easily modifiable control variables, allowing flexibility in the variables that the pilot commands. A direct control allocation scheme is used to command aircraft effectors. Primary uses for this system include conceptual and preliminary design of aircraft, when vehicle models are rapidly changing and knowledge of vehicle six-degree-of-freedom performance is required. A simulated airbreathing hypersonic vehicle and simulated high-performance fighter aircraft are used to demonstrate the flexibility and utility of the control system.

Cox, Timothy H.↗
NASA NTRS2015

Under-Track CFD-Based Shape Optimization for a Low-Boom Demonstrator Concept

The detailed outer mold line shaping of a Mach 1.6, demonstrator-sized low-boom concept is presented. Cruise trim is incorporated a priori as part of the shaping objective, using an equivalent-area-based approach. Design work is performed using a gradient-driven optimization framework that incorporates a three-dimensional, nonlinear flow solver, a parametric geometry modeler, and sensitivities derived using the adjoint method. The shaping effort is focused on reducing the under-track sonic boom level using an inverse design approach, while simultaneously satisfying the trim requirement. Conceptual-level geometric constraints are incorporated in the optimization process, including the internal layout of fuel tanks, landing gear, engine, and crew station. Details of the model parameterization and design process are documented for both flow-through and powered states, and the performance of these optimized vehicles presented in terms of inviscid L/D, trim state, pressures in the near-field and at the ground, and predicted sonic boom loudness.

Wintzer, Mathias↗
NASA NTRS2010

Reconciling Scientific Aspirations and Engineering Constraints for a Lunar Mission via Hyperdimensional Interpolation

Virtually every NASA space-exploration mission represents a compromise between the interests of two expert, dedicated, but very different communities: scientists, who want to go quickly to the places that interest them most and spend as much time there as possible conducting sophisticated experiments, and the engineers and designers charged with maximizing the probability that a given mission will be successful and cost-effective. Recent work at NASA's Jet Propulsion Laboratory (JPL) seeks to enhance communication between these two groups, and to help them reconcile their interests, by developing advanced modeling capabilities with which they can analyze the achievement of science goals and objectives against engineering design and operational constraints. The analyses conducted prior to this study have been point-design driven. Each analysis has been of one hypothetical case which addresses the question: Given a set of constraints, how much science can be done? But the constraints imposed by the architecture team-e.g., rover speed, time allowed for extravehicular activity (EVA), number of sites at which science experiments are to be conducted- are all in early development and carry a great deal of uncertainty. Variations can be incorporated into the analysis, and indeed that has been done in sensitivity studies designed to see which constraint variations have the greatest impact on results. But if a very large number of variations can be analyzed all at once, producing a table that includes virtually the entire trade space under consideration, then we have a tool that enables scientists and mission architects to ask the inverse question: For a given desired level of science (or any other objective), what is the range of constraints that would be needed? With this tool, mission architects could determine, for example, what combinations of rover speed, EVA duration, and other constraints produce the desired results. Further, this tool would help them identify which technology-improvement investments would be likely to produce the largest or most important return. However, the number of variations that need to be considered for such analysis quickly balloons to an unwieldy size. If three variations are considered for each of six constraints-a very modest example-there are a total of 243 variations to consider. If it takes 40 minutes to compute each variation, as it does with HURON, our automated optimization system, then it would take 162 hours or nearly 7 days of round-the-clock computing to calculate the results. Adding further constraints or variations exponentially increases the amount of time that is needed.

Weisbin, Charles R.↗
NASA NTRS2021

Radar-Based Bayesian Estimation of Ice Crystal Growth Parameters within a Microphysical Model

The potential for polarimetric Doppler radar measurements to improve predictions of ice microphysical processes within an idealized model–observational framework is examined. In an effort to more rigorously constrain ice growth processes (e.g., vapor deposition) with observations of natural clouds, a novel framework is developed to compare simulated and observed radar measurements, coupling a bulk adaptive-habit model of vapor growth to a polarimetric radar forward model. Bayesian inference on key microphysical model parameters is then used, via a Markov chain Monte Carlo sampler, to estimate the probability distribution of the model parameters. The statistical formalism of this method allows for robust estimates of the optimal parameter values, along with (non-Gaussian) estimates of their uncertainty. To demonstrate this framework, observations from Department of Energy radars in the Arctic during a case of pristine ice precipitation are used to constrain vapor deposition parameters in the adaptive habit model. The resulting parameter probability distributions provide physically plausible changes in ice particle density and aspect ratio during growth. A lack of direct constraint on the number concentration produces a range of possible mean particle sizes, with the mean size inversely correlated to number concentration. Consistency is found between the estimated inherent growth ratio and independent laboratory measurements, increasing confidence in the parameter PDFs and demonstrating the effectiveness of the radar measurements in constraining the parameters. The combined Doppler and polarimetric observations produce the highest-confidence estimates of the parameter PDFs, with the Doppler measurements providing a stronger constraint for this case.

Robert S. Schrom↗
DOE OSTI2021

Radar-Based Bayesian Estimation of Ice Crystal Growth Parameters within a Microphysical Model

The potential for polarimetric Doppler radar measurements to improve predictions of ice microphysical processes within an idealized model–observational framework is examined. In an effort to more rigorously constrain ice growth processes (e.g., vapor deposition) with observations of natural clouds, a novel framework is developed to compare simulated and observed radar measurements, coupling a bulk adaptive-habit model of vapor growth to a polarimetric radar forward model. Bayesian inference on key microphysical model parameters is then used, via a Markov chain Monte Carlo sampler, to estimate the probability distribution of the model parameters. The statistical formalism of this method allows for robust estimates of the optimal parameter values, along with (non-Gaussian) estimates of their uncertainty. To demonstrate this framework, observations from Department of Energy radars in the Arctic during a case of pristine ice precipitation are used to constrain vapor deposition parameters in the adaptive habit model. The resulting parameter probability distributions provide physically plausible changes in ice particle density and aspect ratio during growth. A lack of direct constraint on the number concentration produces a range of possible mean particle sizes, with the mean size inversely correlated to number concentration. Consistency is found between the estimated inherent growth ratio and independent laboratory measurements, increasing confidence in the parameter PDFs and demonstrating the effectiveness of the radar measurements in constraining the parameters. Furthermore, the combined Doppler and polarimetric observations produce the highest-confidence estimates of the parameter PDFs, with the Doppler measurements providing a stronger constraint for this case.

54 ENVIRONMENTAL SCIENCES↗