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Results for “Theoretical description and modelling”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Fine-tuning catalytic selectivity by modulating catalyst-environment interactions: CO 2 hydrogenation over Pd-based catalysts

Capturing catalytic behaviors under operational conditions is pivotal to gaining a mechanistic understanding and promoting the design of robust catalysts. The challenge lies in the difficulty of monitoring real-time surface dynamics driven by catalyst-environment interactions. Here, in this work, we introduce a framework based on density functional calculations and kinetic modeling. This framework significantly improves the accuracy of theoretical models’ descriptions of experimental observations by quantifying environmental impacts on surface phases and active sites. CO 2 hydrogenation over Pd-based catalysts is taken as a showcase. The observed selectivity variations of Pd and Pd-M bimetallic catalysts strongly correlate with hydrogen coverage maintained under typical CO 2 hydrogenation conditions. By reducing the amount of surface hydrogen, the selectivity tuned effectively from formic acid toward CO and methanol. This study not only deepens the comprehension of dynamics of active sites under active chemical conditions but also introduces an alternative opportunity for catalytic tuning by modulating catalyst-environment interactions.

03 NATURAL GAS↗
DOE OSTI2024

Photo- and Electro-Induced Hadron Production from Nuclei at Jefferson Laboratory

Understanding many-body knockout processes is crucial for nuclear physics, particularly in photo- and electro-induced reactions. In turn, understanding two- and three-body forces, including higher-order forces, is vital for a complete understanding of atoms. We present photo-induced many-proton knockout processes, with multiplicities from 1 to 6, using 12C, CH2, and C4H9OH targets in the g9a FROST dataset. Our analysis covers photon energies from 600 to 4500 MeV, significantly expanding current world data. Comparing our experimental data to the state-of-the-art GiBUU model offers a new challenge in the model’s theoretical description of many-body processes. GiBUU reasonably describes the data at lower photon energies but struggles at higher energies and missing masses, likely due to missing processes, such as initial 3-pion photoproduction. Our results will inform future developments in describing proton knockout processes, indicating GiBUU’s overall reasonable description of many-proton knockout data up to around 2.2 GeV. We also assess various electro-induced reactions using 2D, 12C, and 40Ar targets in the RGM dataset. Our results, obtained at electron beam energies of 2, 4, and 6 GeV, are compared in detail to GENIE and GiBUU, two widely used theory models in neutrino oscillation experiments. Discrepancies between model predictions and experimental data underscore the need for refining the two theoretical models. Despite discrepancies, GiBUU provides a more accurate modelling of electro-induced reactions, especially for 40Ar - crucial for future neutrino oscillation facilities such as DUNE. Understanding the fundamental nuclear physics involved in neutrino-nuclei interactions is essential for reducing the systematic uncertainties in extracting neutrino oscillation parameters. Many-body processes significantly contribute to the background processes observed in neutrino-nuclei interactions, hence the results from both analyses are crucial for developing the theoretical framework for the underlying nuclear physics.

Williams, Rhidian↗
NASA NTRS2011

TPSAS-NF1676L-13036-DND

Light ion improvements to the nuclear fragmentation model NUCFRG are reported. Improvements include the replacement of the simple light ion production model with a light ion coalescence model and an improved electromagnetic dissociation (EMD) formalism. Prior versions of the model provide reasonable overall agreement with measured data; however, those versions lack a physics-based description for coalescence and EMD. The NUCFRG3 model has improved theoretical descriptions of these mechanisms and offers additional benefits. Previous work established the improved EMD formalism to be more accurate than the predecessor. The predictive capability of NUCFRG has been improved and strengthened by the light ion physics-based changes. Based on increased capability and better theoretical grounding of NUCFRG3, it is recommended that it replace NUCFRG2 for space radiation assessments and other applications.

A Adamczyk↗
NASA NTRS1975

Electromagnetic induction in spherical cap current layers under lunar and terrestrial conditions

Attention is given to electromagnetic induction in infinitesimally thin spherical cap current layers of arbitrary size and arbitrary axisymmetric integrated conductivity, taking into account a location at nonzero but otherwise arbitrary depth beneath the surface of observation. The description of a theoretical model is presented and the induced fields computed from the theoretical formulas for several different spherical cap models are discussed.

Schubert, G.↗
NASA NTRS1987

Unsteady aerodynamics of blade rows

The requirements placed on an unsteady aerodynamic theory intended for turbomachinery aeroelastic applications are discussed along with a brief description of the various theoretical models that are available to address these requirements. The main emphasis is placed on the description of a linearized inviscid theory which fully accounts for the effects of a nonuniform mean or steady flow on unsteady aerodynamic response. Although this theory has been developed primarily for blade flutter prediction, more general equations are presented which account for unsteady excitations due to incident external aerodynamic disturbances as well as those due to blade motions. The resulting equations consist of a system of three field equations along with conditions imposed at blade, wake and shock surfaces and in the far field. These equations can be solved to determine the fluctuations in all fluid dynamic properties throughout the required solution domain. Example solutions are presented to demonstrate several effects associated with nonuniform steady flows on the linearized unsteady aerodynamic response to prescribed blade motions.

Verdon, J. M.↗
NASA NTRS1989

Unsteady aerodynamics of blade rows

The requirements placed on an unsteady aerodynamic theory intended for turbomachinery aeroelastic or aeroacoustic applications are discussed along with a brief description of the various theoretical models that are available to address these requirements. The major emphasis is placed on the description of a linearized inviscid theory which fully accounts for the affects of a nonuniform mean or steady flow on unsteady aerodynamic response. Although this linearization was developed primarily for blade flutter prediction, more general equations are presented which account for unsteady excitations due to incident external aerodynamic disturbances as well as those due to prescribed blade motions. The motivation for this linearized unsteady aerodynamic theory is focused on, its physical and mathematical formulation is outlined and examples are presented to illustrate the status of numerical solution procedures and several effects of mean flow nonuniformity on unsteady aerodynamic response.

Verdon, Joseph M.↗
NASA NTRS1993

Imaging the sun in hard x rays using Fourier telescopes

For several years, solar flares have been observed with a variety of instruments confirming that tremendous amounts of energy are locally stored in the solar magnetic field and then rapidly released during the life of the flare. In concert with observations, theorists have attempted to describe the means by which these energetic events occur and evolve. Two competing theories have emerged and have stood the test of time. One theory describes the flare in terms of nonthermal, electron beam injection into a thick target while the other uses a thermal approach. Both theories provide results which are reasonably consistent with current observations; but to date, none have been able to provide conclusive evidence as to the validity of either model. Imaging on short time scales (1 s) and/or small size scales (1 arc s) should give definitive answers to these questions. In order to test whether a realistic telescope can indeed discriminate between models, we construct model sources based upon the thermal and the nonthermal models and calculate the emission as a function of time and energy in the range from 10 to 100 keV. In addition, we construct model telescopes representing both the spatial modulation collimator (SMC) and the rotating modulation collimator (RMC) techniques of observation using random photon counting statistics. With these two types of telescopes we numerically simulate the instrument response to the above two model flares to see if there are distinct x-ray signatures which may be discernable. We find that theoretical descriptions of the primary models of solar flares do indeed predict different hard x-ray signatures for 1 sec time scales and at 1-5 arc sec spatial resolution. However, these distinguishing signatures can best be observed early in the impulsive phase and from a position perpendicular to the plane of the loop. Furthermore, we find that Fourier telescopes with reasonable and currently attainable design characteristics can image these signatures and that the same sensitive areas and short temporal integration times relative to source evolution (i.e., 1 s), the RMC and the SMC will both provide about the same performance.

Campbell, J. W.↗
NASA NTRS1986

Descriptive Linear modeling of steady-state visual evoked response

A study is being conducted to explore use of the steady state visual-evoke electrocortical response as an indicator of cognitive task loading. Application of linear descriptive modeling to steady state Visual Evoked Response (VER) data is summarized. Two aspects of linear modeling are reviewed: (1) unwrapping the phase-shift portion of the frequency response, and (2) parsimonious characterization of task-loading effects in terms of changes in model parameters. Model-based phase unwrapping appears to be most reliable in applications, such as manual control, where theoretical models are available. Linear descriptive modeling of the VER has not yet been shown to provide consistent and readily interpretable results.

Levison, W. H.↗
DOE OSTI2022

The 2022 magneto-optics roadmap

Abstract Magneto-optical (MO) effects, viz. magnetically induced changes in light intensity or polarization upon reflection from or transmission through a magnetic sample, were discovered over a century and a half ago. Initially they played a crucially relevant role in unveiling the fundamentals of electromagnetism and quantum mechanics. A more broad-based relevance and wide-spread use of MO methods, however, remained quite limited until the 1960s due to a lack of suitable, reliable and easy-to-operate light sources. The advent of Laser technology and the availability of other novel light sources led to an enormous expansion of MO measurement techniques and applications that continues to this day (see section 1). The here-assembled roadmap article is intended to provide a meaningful survey over many of the most relevant recent developments, advances, and emerging research directions in a rather condensed form, so that readers can easily access a significant overview about this very dynamic research field. While light source technology and other experimental developments were crucial in the establishment of today’s magneto-optics, progress also relies on an ever-increasing theoretical understanding of MO effects from a quantum mechanical perspective (see section 2), as well as using electromagnetic theory and modelling approaches (see section 3) to enable quantitatively reliable predictions for ever more complex materials, metamaterials, and device geometries. The latest advances in established MO methodologies and especially the utilization of the MO Kerr effect (MOKE) are presented in sections 4 (MOKE spectroscopy), 5 (higher order MOKE effects), 6 (MOKE microscopy), 8 (high sensitivity MOKE), 9 (generalized MO ellipsometry), and 20 (Cotton–Mouton effect in two-dimensional materials). In addition, MO effects are now being investigated and utilized in spectral ranges, to which they originally seemed completely foreign, as those of synchrotron radiation x-rays (see section 14 on three-dimensional magnetic characterization and section 16 on light beams carrying orbital angular momentum) and, very recently, the terahertz (THz) regime (see section 18 on THz MOKE and section 19 on THz ellipsometry for electron paramagnetic resonance detection). Magneto-optics also demonstrates its strength in a unique way when combined with femtosecond laser pulses (see section 10 on ultrafast MOKE and section 15 on magneto-optics using x-ray free electron lasers), facilitating the very active field of time-resolved MO spectroscopy that enables investigations of phenomena like spin relaxation of non-equilibrium photoexcited carriers, transient modifications of ferromagnetic order, and photo-induced dynamic phase transitions, to name a few. Recent progress in nanoscience and nanotechnology, which is intimately linked to the achieved impressive ability to reliably fabricate materials and functional structures at the nanoscale, now enables the exploitation of strongly enhanced MO effects induced by light–matter interaction at the nanoscale (see section 12 on magnetoplasmonics and section 13 on MO metasurfaces). MO effects are also at the very heart of powerful magnetic characterization techniques like Brillouin light scattering and time-resolved pump-probe measurements for the study of spin waves (see section 7), their interactions with acoustic waves (see section 11), and ultra-sensitive magnetic field sensing applications based on nitrogen-vacancy centres in diamond (see section 17). Despite our best attempt to represent the field of magneto-optics accurately and do justice to all its novel developments and its diversity, the research area is so extensive and active that there remains great latitude in deciding what to include in an article of this sort, which in turn means that some areas might not be adequately represented here. However, we feel that the 20 sections that form this 2022 magneto-optics roadmap article, each written by experts in the field and addressing a specific subject on only two pages, provide an accurate snapshot of where this research field stands today. Correspondingly, it should act as a valuable reference point and guideline for emerging research directions in modern magneto-optics, as well as illustrate the directions this research field might take in the foreseeable future.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Theoretical description of fission yields: Toward a fast and efficient global model

A recently proposed approach to global modeling of fission fragment distributions is extended to account for odd-even staggering in charge yields and for neutron evaporation. We show that the proposed hybrid model can reproduce experimental mass and charge fragment yields, including the odd-even staggering for a wide range of fissioning nuclei. Experimental isotopic yields can be described within a simple neutron evaporation scheme. Here, we also explore fission fragment distributions of exotic neutron-rich and superheavy systems and compare our predictions with other state-of-the art global calculations.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Prehydrodynamic evolution and its impact on quark-gluon plasma signatures

State-of-the-art hydrodynamic models of heavy-ion collisions have considerable theoretical model uncertainties in the description of the very early prehydrodynamic stage. Here we add a new computational module, K T Iso, that describes the prehydrodynamic evolution kinetically, based on the relativistic Boltzmann equation with collisions treated in the isotropization time approximation. As a novelty, K T Iso allows for the inclusion and evolution of initial-state momentum anisotropies. To maintain computational efficiency K T Iso assumes strict longitudinal boost invariance and allows collisions to isotropize only the transverse momenta. We use it to explore the sensitivity of hadronic observables measured in relativistic heavy-ion collisions to initial-state momentum anisotropies and microscopic scattering during the prehydrodynamic stage.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Progress and opportunities in backward angle (u-channel) physics

Backward angle (u-channel) scattering provides complementary information for studies of hadron spectroscopy and structure, but has been less comprehensively studied than the corresponding forward angle case. As a result, the physics of u-channel scattering poses a range of new experimental and theoretical opportunities and questions. We summarize recent progress in measuring and understanding high energy reactions with baryon charge exchange in the u-channel, as discussed in the first Backward angle (u-channel) Physics Workshop. In particular, we discuss backward angle measurements and their theoretical description via both hadronic models and the collinear factorization approach, and discuss planned future measurements of u-channel physics. Finally, we propose outstanding questions and challenges for u-channel physics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1985

Cloud bidirectional reflectance functions - A comparison of experimental and theoretical results

A comparison of bidirectional reflectance models developed by radiative transfer theory calculations with empirical models developed from Nimbus 7 Earth Radiation Budget (ERB) measurements indicates good overall comparison, with rms differences of about 10 percent for solar zenith angles lower than 60 deg. The results of these comparisons demonstrate that the theoretical model provides a good description of the reflected radiance fields of clouds as seen by satellite. A cloud model based on Geosynchronous Operational Environmental Satellite (GOES) data was also compared with the Nimbus 7 general cloud model, and it is found that bidirectional models which compare well with the Nimbus 7 ERB results can be reproduced using GOES data.

Stuhlmann, R.↗
NASA NTRS1983

A comparison of experimental and theoretical bidirectional reflectance functions

Bidirectional reflectance models developed by radiative transfer theory calculations are compared with empirical models from Nimbus 7 ERB measurements for two cloud altitudes (medium height cloud tops at 3 km and high cloud tops at 9 km). For solar zenith angles less than 60 deg, the models agree to within 10 percent. For larger zenith angles, however, the differences between the models increase rapidly. These differences are attributed to three-dimensional cloud effects and to smearing effects associated with averaging measurements over finite solar zenith angle ranges. It is thus demonstrated, that the theoretical models provide a good description of the radiance fields of clouds as seen by the satellite.

Stuhlmann, R.↗
NASA NTRS1986

Temperature dependence of association of diatomic ions in diatomic gases

The present study compares the experimental rate coefficient temperature dependences for the association of diatomic ions in diatomic gases with the results of model calculations in which it is assumed that the stabilization of the initially formed unstable association complex occurs through the formation of a 'supercomplex'. The acceptable degree of agreement obtained between model and experimental data for the cases of four sample reactions, on the basis of a minimum of plausible assumptions, indicates that earlier theoretical models furnishing an accurate description of the formation and destruction of the association complex, but failing to reproduce experimental data, inadequately treated the temperature dependence of the stabilization step.

Johnsen, R.↗
NASA NTRS1995

Real-time value-driven diagnosis

Diagnosis is often thought of as an isolated task in theoretical reasoning (reasoning with the goal of updating our beliefs about the world). We present a decision-theoretic interpretation of diagnosis as a task in practical reasoning (reasoning with the goal of acting in the world), and sketch components of our approach to this task. These components include an abstract problem description, a decision-theoretic model of the basic task, a set of inference methods suitable for evaluating the decision representation in real-time, and a control architecture to provide the needed continuing coordination between the agent and its environment. A principal contribution of this work is the representation and inference methods we have developed, which extend previously available probabilistic inference methods and narrow, somewhat, the gap between probabilistic and logical models of diagnosis.

Dambrosio, Bruce↗
NASA NTRS2017

Early Estimation of Solar Activity Cycle: Potential Capability and Limits

The variable solar magnetic activity known as the 11-year solar cycle has the longest history of solar observations. These cycles dramatically affect conditions in the heliosphere and the Earth's space environment. Our current understanding of the physical processes that make up global solar dynamics and the dynamo that generates the magnetic fields is sketchy, resulting in unrealistic descriptions in theoretical and numerical models of the solar cycles. The absence of long-term observations of solar interior dynamics and photospheric magnetic fields hinders development of accurate dynamo models and their calibration. In such situations, mathematical data assimilation methods provide an optimal approach for combining the available observational data and their uncertainties with theoretical models in order to estimate the state of the solar dynamo and predict future cycles. In this presentation, we will discuss the implementation and performance of an Ensemble Kalman Filter data assimilation method based on the Parker migratory dynamo model, complemented by the equation of magnetic helicity conservation and longterm sunspot data series. This approach has allowed us to reproduce the general properties of solar cycles and has already demonstrated a good predictive capability for the current cycle, 24. We will discuss further development of this approach, which includes a more sophisticated dynamo model, synoptic magnetogram data, and employs the DART Data Assimilation Research Testbed.

Kitiashvili, Irina N.↗
NASA NTRS2017

Using Data Assimilation Methods of Prediction of Solar Activity

The variable solar magnetic activity known as the 11-year solar cycle has the longest history of solar observations. These cycles dramatically affect conditions in the heliosphere and the Earth's space environment. Our current understanding of the physical processes that make up global solar dynamics and the dynamo that generates the magnetic fields is sketchy, resulting in unrealistic descriptions in theoretical and numerical models of the solar cycles. The absence of long-term observations of solar interior dynamics and photospheric magnetic fields hinders development of accurate dynamo models and their calibration. In such situations, mathematical data assimilation methods provide an optimal approach for combining the available observational data and their uncertainties with theoretical models in order to estimate the state of the solar dynamo and predict future cycles. In this presentation, we will discuss the implementation and performance of an Ensemble Kalman Filter data assimilation method based on the Parker migratory dynamo model, complemented by the equation of magnetic helicity conservation and long-term sunspot data series. This approach has allowed us to reproduce the general properties of solar cycles and has already demonstrated a good predictive capability for the current cycle, 24. We will discuss further development of this approach, which includes a more sophisticated dynamo model, synoptic magnetogram data, and employs the DART Data Assimilation Research Testbed.

Prediction↗