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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Modeling Multi-Step Organic Reactions: Can Density Functional Theory Deliver Misleading Chemistry?

Many organic reactions are characterized by a complex mechanism with a variety of transition states and intermediates of different chemical natures. Their correct and accurate theoretical characterization critically depends on the accuracy of the computational method used. In this work, we study a complex ambimodal cycloaddition with five transition states, two intermediates, and three products, and we ask whether density functional theory (DFT) can provide a correct description of this type of complex and multifaceted reaction. Our work fills a gap in that most systematic benchmarks of DFT for chemical reactions have considered much simpler reactions. Our results show that many density functionals not only lead to seriously large errors but also differ from one another in predicting whether the reaction is ambimodal. Only a few of the available functionals provide a balanced description of the complex and multifaceted reactions. The parameters varied in the tested functionals are the ingredients, the treatment of medium-range and nonlocal correlation energy, and the inclusion of Hartree–Fock exchange. Furthermore, these results show a clear need for more benchmarks on the mechanisms of large molecules in complex reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

The Optical Signatures of Stochastic Processes in Many-Body Exciton Scattering

We review our recent quantum stochastic model for spectroscopic lineshapes in the presence of a coevolving and nonstationary background population of excitations. Starting from a field theory description for interacting bosonic excitons, we derive a reduced model whereby optical excitons are coupled to an incoherent background via scattering as mediated by their screened Coulomb coupling. The Heisenberg equations of motion for the optical excitons are then driven by an auxiliary stochastic population variable, which we take to be the solution of an Ornstein–Uhlenbeck process. Here, we present an overview of the theoretical techniques we have developed as applied to predicting coherent nonlinear spectroscopic signals. We show how direct (Coulomb) and exchange coupling to the bath give rise to distinct spectral signatures and discuss mathematical limits on inverting spectral signatures to extract the background density of states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1987

Strategies for concurrent processing of complex algorithms in data driven architectures

The results of ongoing research directed at developing a graph theoretical model for describing data and control flow associated with the execution of large grained algorithms in a spatial distributed computer environment is presented. This model is identified by the acronym ATAMM (Algorithm/Architecture Mapping Model). The purpose of such a model is to provide a basis for establishing rules for relating an algorithm to its execution in a multiprocessor environment. Specifications derived from the model lead directly to the description of a data flow architecture which is a consequence of the inherent behavior of the data and control flow described by the model. The purpose of the ATAMM based architecture is to optimize computational concurrency in the multiprocessor environment and to provide an analytical basis for performance evaluation. The ATAMM model and architecture specifications are demonstrated on a prototype system for concept validation.

Stoughton, John W.↗
NASA NTRS1988

Monolithic ceramic analysis using the SCARE program

The Structural Ceramics Analysis and Reliability Evaluation (SCARE) computer program calculates the fast fracture reliability of monolithic ceramic components. The code is a post-processor to the MSC/NASTRAN general purpose finite element program. The SCARE program automatically accepts the MSC/NASTRAN output necessary to compute reliability. This includes element stresses, temperatures, volumes, and areas. The SCARE program computes two-parameter Weibull strength distributions from input fracture data for both volume and surface flaws. The distributions can then be used to calculate the reliability of geometrically complex components subjected to multiaxial stress states. Several fracture criteria and flaw types are available for selection by the user, including out-of-plane crack extension theories. The theoretical basis for the reliability calculations was proposed by Batdorf. These models combine linear elastic fracture mechanics (LEFM) with Weibull statistics to provide a mechanistic failure criterion. Other fracture theories included in SCARE are the normal stress averaging technique and the principle of independent action. The objective of this presentation is to summarize these theories, including their limitations and advantages, and to provide a general description of the SCARE program, along with example problems.

Manderscheid, Jane M.↗
NASA NTRS1992

Theoretical and experimental studies relevant to interpretation of auroral emissions

The results obtained in the second year of a three year collaborative effort with MSFC are summarized. A succession of experimental studies was completed to determine the effects of the natural and induced space vehicle environment on the measurement of auroral images from space-based platforms. In addition, a global model which incorporates both auroral and dayglow emission sources is being developed to allow interpretation of measured auroral emissions. A description of work completed on these two tasks is presented.

Keffer, Charles E.↗
NASA NTRS2000

The Structure and Dynamics of the Solar Corona

This report covers technical progress during the third year of the NASA Space Physics Theory contract "The Structure and Dynamics of the Solar Corona," between NASA and Science Applications International Corporation, and covers the period June 16, 1998 to August 15, 1999. This is also the final report for this contract. Under this contract SAIC, the University of California, Irvine (UCI), and the Jet Propulsion Laboratory (JPL), have conducted research into theoretical modeling of active regions, the solar corona, and the inner heliosphere, using the MHD model. During the three-year duration of this contract we have published 49 articles in the scientific literature. These publications are listed in Section 3 of this report. In the Appendix we have attached reprints of selected articles. We summarize our progress during the third year of the contract. Full descriptions of our work can be found in the cited publications, a few of which are attached to this report.

Mikic, Zoran↗
NASA NTRS2007

Oxygen production System Models for Lunar ISRU

In-Situ Resource Utilization (ISRU) seeks to make human space exploration feasible; by using available resources from a planet or the moon to produce consumables, parts, and structures that otherwise would be brought from Earth. Producing these in situ reduces the mass of such that must be launched and doing so allows more payload mass' for each mission. The production of oxygen from lunar regolith, for life support and propellant, is one of the tasks being studied under ISRU. NASA is currently funding three processes that have shown technical merit for the production of oxygen from regolith: Molten Salt Electrolysis, Hydrogen Reduction of Ilmenite, and Carbothermal Reduction. The ISRU program is currently developing system models of, the , abovementioned processes to: (1) help NASA in the evaluation process to select the most cost-effective and efficient process for further prototype development, (2) identify key parameters, (3) optimize the oxygen production process, (4) provide estimates on energy and power requirements, mass and volume.of the system, oxygen production rate, mass of regolith required, mass of consumables, and other important parameters, and (5) integrate into the overall end-to-end ISRU system model, which could be integrated with mission architecture models. The oxygen production system model is divided into modules that represent unit operations (e.g., reactor, water electrolyzer, heat exchanger). Each module is modeled theoretically using Excel and Visual Basic for Applications (VBA), and will be validated using experimental data from on-going laboratory work. This modularity (plug-n-play) feature of each unit operation allows the use of the same model on different oxygen production systems simulations resulting in comparable results. In this presentation, preliminary results for mass, power, volume will be presented along with brief description of the oxygen production system model.

Santiago-Maldonado, Edgardo↗
NASA NTRS1985

Theoretical study of anomalously high F region peak altitudes in the polar ionosphere

It is pointed out that during the last solar maximum period several observations of anomalously high F region peak altitudes (hmF2) have been made by high latitude incoherent scatter radars. In the present investigation, a high latitude time-dependent F region model (HLTD) was used to study a range of differing plasma transport processes in order to identify possible source mechanisms for the anomalously high hmF2's. A description of model parameters is presented, and region density profiles are discussed. Attention is given to the solar maximum, the solar minimum, and the asymmetric wind. The results of the HLTD model study of transport effects for a wide range of solar cycle, season, magnetic activity, and neutral wind conditions show that high hmF2 values in the polar cap can be generated without the need for auroral particle precipitation.

Sojka, J. J.↗
DOE OSTI2026

Analytic rate theory of polariton relaxation that explains long polariton lifetime

Hybridization of a molecular exciton with a quantized photon creates a polariton. Despite extensive experimental investigations, the apparent lifetime of the exciton–polariton is not well-understood. For this work, we examined the steady-state population dynamics for a Holstein–Tavis–Cumming Hamiltonian to illuminate the long-term polaritonic dynamics and lifetime of the exciton–polariton in an optical cavity. For a realistic description of polariton relaxation, cavity loss and various exciton decay channels are included in the model. We found that in the presence of weak but finite exciton loss, the apparent lifetime of the lower polariton coincides with the out-of-cavity exciton lifetime and is independent of cavity-matter detuning. This is a simple explanation for the experimentally observed lifetimes for exciton polaritons and theoretically justifies the dark state reservoir hypothesis. Furthermore, if the upper polariton is initially populated, the system reaches the steady state very quickly, leading to single-exponential polariton relaxation. Starting from the lower polariton leads to a longer pre-steady-state time period, leading to double-exponential relaxation. Finally, we considered the effect of site orientational disorders and the exciton frequency disorderers. Under the collective limit, the effects of this disorder can be included in Fermi’s golden rule population dynamics without explicit sampling. For the exciton energy disorders, numerical calculations are needed. Our theoretical framework is applicable to interpret exciton–polariton experiments, especially related to the measured apparent lifetime of polaritons.

Chemical dynamics↗
DOE OSTI2025

Bridging hadronic and vacuum structure by heavy quarkonia

We discuss the central and, mostly, spin-dependent potentials in heavy quarkonia $\overline{b}$$b$,$\overline{c}$$c$, with two goals in mind. The first is phenomenological: using the splitting between the 1S and 2S pairs, as well as the 1P and 2P quartet masses, we obtain pertinent matrix elements of all these potentials. The second is theoretical: using standard wave functions, we compute these matrix elements, quantifying the perturbative, nonperturbative and “string” contributions. The model for nonperturbative effects is a “dense instanton liquid model,” in which the QCD vacuum is made mostly of (strongly color correlated) instanton-anti-instanton pairs or “molecules.” Their contributions are calculated via standard Wilson lines, with or without extra powers of gauge fields. We find a reasonable description of all central, spin-spin, and spin-orbit forces at distances 𝑟 = 0–0.7 fm, relevant for $\overline{b}$$b$ and $\overline{c}$$c$ quarkonia.

Bound states↗
DOE OSTI2022

Combined Theoretical Analysis of the Parity-Violating Asymmetry for 48 Ca and 208 Pb

The recent experimental determination of the parity violating asymmetry A PV in 48 Ca and 208 Pb at Jefferson Lab is important for our understanding on how neutrons and protons arrange themselves inside the atomic nucleus. To better understand the impact of these measurements, we present a rigorous theoretical investigation of A PV in 48 Ca and 208 Pb and assess the associated uncertainties. Here, we complement our study by inspecting the static electric dipole polarizability in these nuclei. The analysis is carried out within nuclear energy density functional theory with quantified input. We conclude that the simultaneous accurate description of A PV in 48 Ca and 208 Pb cannot be achieved by our models that accommodate a pool of global nuclear properties, such as masses and charge radii, throughout the nuclear chart, and describe—within one standard deviation—the experimental dipole polarizabilities in these nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1975

Summary of theoretical and experimental investigation of grating type, silicon photovoltaic cells

Theoretical and experimental aspects are summarized for single crystal, silicon photovoltaic devices made by forming a grating pattern of p/n junctions on the light receiving surface of the base crystal. Based on the general semiconductor equations, a mathematical description is presented for the photovoltaic properties of such grating-like structures in a two dimensional form. The resulting second order elliptical equation is solved by computer modeling to give solutions for various, reasonable, initial values of bulk resistivity, excess carrier concentration, and surface recombination velocity. The validity of the computer model is established by comparison with p/n devices produced by alloying an aluminum grating pattern into the surface of n-type silicon wafers. Current voltage characteristics and spectral response curves are presented for cells of this type constructed on wafers of different resistivities and orientations.

Chen, L. Y.↗
NASA NTRS2000

SHIVA (Spaceflight Holography Investigation in a Virtual Apparatus)

This paper provides the description and results of a ground-based experiment designed to support the spaceflight program SHIVA, which started its flight definition in 1998. SHIVA will apply new diagnostic tools and experimental techniques to test the validity of a newly discovered analytical solution to the general equation of motion of a particle in a fluid. We have designed a spaceflight experiment with the help of the theoretical model that is optimized for testing the model, and for measuring g, g-jitter, and other microgravity phenomena. Our ongoing, ground-based particle/fluid experiment supports both the experimental and theoretical aspects of the project. The ultimate spaceflight experiment will be similar to the ground-based experiment. The "virtual spaceflight chamber" concept asserts that certain spaceflight experiments can be recorded in holograms in such a manner that having the holograms on earth is optically equivalent to being back in space with unlimited time to conduct the experiment. Properly exploited, this concept can save a significant amount of experiment time in space by effectively bringing the. experiment optically back to earth. SHIVA will accomplish the following: record a large number of holograms of particle fields in space under controlled conditions, extract the precise, three-dimensional position of all of the particles as a function of time, examine the effects of all parameters on the motion of the particles, and test these against predictions of the Coimbra-Range1 solution to the general equation of motion. Particle sizes will range from hundreds of microns up to about 2 mm in diameter and will cover a range of densities and fluid viscosities. Forcing functions will be introduced onto the particle field, including at least the following: a) No isolation in the Spacelab vibration environment. b) Isolation from Spacelab. c) Oscillatory motion from 1 to 100 Hz with amplitudes of a few millimeters. d) Convective fields to be introduced mechanically. The first objective of this research is to understand the physics of particle interactions with fluids and other particles in low Reynolds number flows in microgravity. Secondary objectives are to: (1) observe and quantify g-jitter effects and microconvection on particles in fluids, (2) validate an exact solution to the general equation of motion of a particle in a fluid, and (3) to characterize'the ability of isolating platforms to isolate experiments containing particles in liquids.

Trolinger, James D.↗
DOE OSTI2025

Extending the capillary wave model to include the effect of bending rigidity: X-ray reflectivity and diffuse scattering

The surface roughness of a thin film at a liquid interface exhibits contributions of thermally excited fluctuations. This thermal roughness depends on temperature (𝑇), surface tension (𝛾), and elastic material properties, specifically the bending modulus (𝜅) of the film. A nonzero 𝜅 suppresses the thermal roughness at small length scales compared to an interface with zero 𝜅, as expressed by the power spectral density of the thermal roughness. The description of the x-ray scattering of the standard capillary wave model (CWM), which is valid for zero 𝜅, is extended to include the effect of 𝜅. The extended CWM (eCWM) provides a single analytical form for both the specular x-ray reflectivity (XRR) and the diffuse scattering around the specular reflection, and recovers the expression of the CWM at its zero 𝜅 limit. This theoretical approach enables the use of single-shot grazing incidence x-ray off-specular scattering (GIXOS) measurements for characterizing the structure of thin films on a liquid surface. The eCWM analysis approach decouples the thermal roughness factor from the surface scattering signal, providing direct access to the intrinsic surface-normal structure of the film and its bending modulus. Moreover, the eCWM facilitates the calculation of reflectivity at any desired resolution (pseudo-XRR approach). The transformation into pseudo-XRR provides the benefit of using widely available XRR software to perform GIXOS analysis. The extended range of the vertical scattering vector (𝑄 𝑧 ) available with the GIXOS pseudo-XRR approach allows for a higher spatial resolution than with conventional XRR. Experimental results are presented for various lipid systems, showing strong agreement between conventional specular XRR and pseudo-XRR methods. This agreement validates the proposed approach and highlights its utility for analyzing soft, thin films.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Investigation of the Role of the Role of Nuclear Physics in Heavy Element Nucleosynthesis, through the Study of Key Reactions, and the Improvement of Theoretical Reaction Rates (Final Report)

Neutrino-driven winds in core-collapse supernovae have been identified as a possible site for the production of elements heavier than iron. Traditionally, these neutrino-driven winds have been proposed as the site of the main r-process. Recent simulations fail to reproduce the conditions required for the main r-process. while they remain a promising site for producing the lightest elements beyond iron, e.g., Sr, Y, and Zr through the νp process. The efficiency of the νp process depends on the hydrodynamical conditions, the electron fraction (which is related to the neutrino properties), and the nuclear reactions on many short-lived nuclei with limited (if at all) experimental information. The reaction rates on these nuclei are based on theoretical predictions using the Hauser-Feshbach model. Recent sensitivity studies have highlighted the importance of neutron-induced reactions on these nuclei along the νp process path. This work aimed to experimentally constrain reaction rates that are known to play a key role in the neutrino-p process nucleosynthesis. A secondary subsequently-added objective was to start the implementation of techniques that improve the description of nuclear properties in the Hauser-Feshbach model by extending the microscopic nuclear level density description offered via the shell model to high excitation energies without using experiment-based renormalizations. The main objective of this work was the experimental constraint of the 56 Ni(n,p) 56 Co reaction rate via a measurement of the inverse reaction 56 Co(p,n) 56 Ni at the National Superconducting Cyclotron Laboratory (NSCL) and later the Facility for Rare Isotope Beams (FRIB). This reaction is considered the key one for determining the yields possible by the neutrino-p process. A technique for this type of measurement in inverse kinematics at low energies did not exist before this work. The work also had two secondary objectives. First, to contribute to efforts to measure the same reaction in direct kinematics using a radioactive target at Los Alamos National Laboratory (LANL), and second, to advance work to implement shell-model-deduced microscopic level densities in Hauser-Feshbach calculations. The project has resulted in the development of the first technique to perform (p,n) cross-section measurements in relevant-for-astrophysics low energies in inverse kinematics using a magnetic spectrometer or separator, and neutron detectors for neutron tagging. It has also resulted in the precise measurement of the cross-section of the 40 Ar(p,n) 40 K reaction in a proof-of-principle experiment realized by using a beam-line quadrupole of the ReA3 accelerator of NSCL/FRIB. As part of this project the technique was successfully adapted to make use of the superior acceptance of the Separator for Capture Reactions (SECAR) at FRIB. In this project, the required experimental setup simulations and beam optics were developed and tested with the measurement of the 58 Fe(p,n) 58 Cu reaction cross-section. Additionally, this project contributed with simulation work to the development of a technique to measure (n,p) reactions with radioactive targets at LANL, and which resulted in the measurement of the key 56 Ni(n,p) 56 Co reaction cross-section at neutron energies above ≈1 MeV. Last, the project initiated work in the development of shell model based level densities using the moments method.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1972

Development of an unsteady water tunnel.

A detailed description is given of an unsteady hydrodynamic flow facility located at the University of Alabama in Huntsville, Alabama. This facility is used to measure unsteady pressures and forces and to acquire hydrogen bubble flow visualization data pertaining to bodies submerged in different types of accelerating flow. Various data acquisition systems are delineated along with typical experimental results acquired using cylindrical models. The method of facility operation and theoretical design considerations are shown along with a comparison between calculations and experimental results. This comparison indicates that the theoretical design procedures sufficiently represented the physical phenomenon for facility design.

Schutzenhofer, L.↗
NASA NTRS2019

Steady-State Solution of a Solar Wind-Generated Electron Cloud in a Lunar Crater

We formulate an analytic description of a steady-state electron cloud and affiliated surface charge, formed in the plasma wake generated as the solar wind flows horizontally over a lunar crater. The solution is complementary to the well-known self-similar plasma expansion formulation, which breaksdown at the plasma wake front and thus fails to capture a substantial region of the crater interior. The present model establishes a theoretical basis for existing simulation results, which suggest that the cavity formed below the wake front is populated mainly by electrons, resulting in a substantial negative surface charge. The electrostatic potential throughout this subwake region is determined by solving Poisson'sequation for a Maxwellian electron cloud, bounded above by the self-similar plasma expansion front and below by the electrostatically charged surface.

Rhodes, Dov J.↗
NASA NTRS2018

Constraints on the chemical enrichment history of the Perseus Cluster of galaxies from high-resolution X-ray spectroscopy

High-resolution spectroscopy of the core of the Perseus Cluster of galaxies, using the Hitomi satellite above 2 keV and the XMM–Newton Reflection Grating Spectrometer at lower energies, provides reliable constraints on the abundances of O, Ne, Mg, Si, S, Ar, Ca, Cr, Mn, Fe, and Ni. Accounting for all known systematic uncertainties, the Ar/Fe, Ca/Fe, and Ni/Fe ratios are determined with a remarkable precision of less than 10 per cent, while the constraints on Si/Fe, S/Fe, and Cr/Fe are at the 15 per cent level, and Mn/Fe is measured with a 20 percent uncertainty. The average biases in determining the chemical composition using archival CCD spectra from XMM–Newton and Suzaku typically range from 15 to 40 per cent. A simple model in which the enrichment pattern in the Perseus Cluster core and the protosolar nebula are identical gives a surprisingly good description of the high-resolution X-ray spectroscopy results, with X^2=10.7 for 10 degrees of freedom. However, this pattern is challenging to reproduce with linear combinations of existing supernova nucleosynthesis calculations, particularly given the precise measurements of intermediateα-elements enabled by Hitomi. We discuss in detail the degeneracies between various supernova progenitor models and explosion mechanisms, and the remaining uncertainties in these theoretical models. We suggest that including neutrino physics in the core-collapse supernova yield calculations may improve the agreement with the observed pattern ofα-elements in the Perseus Cluster core. Our results provide a complementary benchmark for testing future nucleosynthesis calculations required to understand the origin of chemical elements.

A Simionescu↗