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At least 343 records · Page 19

All sources NASA NTRS DOE OSTI

DOE OSTI2016

Polarization response of clathrate hydrates capsulated with guest molecules

Clathrate hydrates are characterized by their water cages encapsulating various guest atoms or molecules. The polarization effect of these guest-cage complexes was studied with combined density functional theory and finite-field calculations. An addition rule was noted for these systems whose total polarizability is approximately equal to the polarizability sum of the guest and the cage. However, their distributional polarizability computed with Hirshfeld partitioning scheme indicates that the guest–cage interaction has considerable influence on their polarization response. The polarization of encapsulated guest is reduced while the polarization of water cage is enhanced. The counteraction of these two opposite effects leads to the almost unchanged total polarizability. Further analysis reveals that the reduced polarizability of encapsulated guest results from the shielding effect of water cage against the external field and the enhanced polarizability of water cage from the enhanced bonding of hydrogen bonds among water molecules. Although the charge transfer through the hydrogen bonds is rather small in the water cage, the polarization response of clathrate hydrates is sensitive to the changes of hydrogen bonding strength. The guest encapsulation strengthens the hydrogen bonding network and leads to enhanced polarizability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Theory of Electromagnetic Surface Waves in Plasma with Smooth Boundaries

A theory of nonpotential surface waves in plasma with smooth boundaries is developed. The complex frequencies of surface waves for plasma systems of different geometries and different profiles of the plasma density are calculated. Expressions for the rates of collisionless damping of surface waves due to their resonance interaction with local plasma waves of continuous spectrum are obtained. The influence of collisions in plasma is also considered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1976

Formulation and closure of compressible turbulence equations in the light of kinetic theory

Fluid-dynamic moment equations, based on a kinetic hierarchy system, are derived governing the interaction between turbulent and thermal fluctuations. The kinetic theory is shown to reduce the inherent complexity of the conventional formalism of compressible turbulence theory and to minimize arbitrariness in formulating the closure condition.

Tsuge, S.↗

NASA NTRS2015

Assessing and Promoting Functional Resilience in Flight Crews During Exploration Missions

NASA plans to send humans to Mars in about 20 years. The NASA Human Research Program supports research to mitigate the major risks to human health and performance on extended missions. However, there will undoubtedly be unforeseen events on any mission of this nature - thus mitigation of known risks alone is not sufficient to ensure optimal crew health and performance. Research should be directed not only to mitigating known risks, but also to providing crews with the tools to assess and enhance resilience, as a group and individually. We can draw on ideas from complexity theory and network theory to assess crew and individual resilience. The entire crew or the individual crewmember can be viewed as a complex system that is composed of subsystems (individual crewmembers or physiological subsystems), and the interactions between subsystems are of crucial importance for overall health and performance. An understanding of the structure of the interactions can provide important information even in the absence of complete information on the component subsystems. This is critical in human spaceflight, since insufficient flight opportunities exist to elucidate the details of each subsystem. Enabled by recent advances in noninvasive measurement of physiological and behavioral parameters, subsystem monitoring can be implemented within a mission and also during preflight training to establish baseline values and ranges. Coupled with appropriate mathematical modeling, this can provide real-time assessment of health and function, and detect early indications of imminent breakdown. Since the interconnected web of physiological systems (and crewmembers) can be interpreted as a network in mathematical terms, we can draw on recent work that relates the structure of such networks to their resilience (ability to self-organize in the face of perturbation). There are many parameters and interactions to choose from. Normal variability is an established characteristic of a healthy physiological response. Healthy coupling has been investigated less extensively, but there are cases in which too tight or too loose coupling can be problematic. This might be in inter-individual behaviors, such as sleep cycles, coordination of work and meal times, and coupled motions during communication. Less apparent are couplings of physiological systems, nevertheless examples abound of coupled systems which might be monitored: cardio-respiratory rhythms; circadian rhythms, body temperature, and sleep; stress markers and cognition, sleep, and performance; profiles of biochemical markers related to immune function and nutritional status; sensorimotor aspects such as motion sickness, ataxia, reaction time, and manual control. Tools for resilience are then the means to measure and analyze these parameters, incorporate them into appropriate models of normal variability and interconnectedness, and recognize when parameters or their couplings are outside of normal limits. What to do when a problem is identified depends on its nature. Changes can be made to crew procedures, work pacing, interpersonal interactions, sleep cycles, meal timing and content, as guided by the model. Use and continued development of these methods could not only provide tools for resilience, but also meaningful autonomous work for the crew on an extended flight.

Shelhamer, Mark↗

DOE OSTI2015

Direct observation of oxygen-vacancy-enhanced polarization in a SrTiO{sub 3}-buffered ferroelectric BaTiO{sub 3} film on GaAs

The integration of functional oxide thin-films on compound semiconductors can lead to a class of reconfigurable spin-based optoelectronic devices if defect-free, fully reversible active layers are stabilized. However, previous first-principles calculations predicted that SrTiO{sub 3} thin films grown on Si exhibit pinned ferroelectric behavior that is not switchable, due to the presence of interfacial vacancies. Meanwhile, piezoresponse force microscopy measurements have demonstrated ferroelectricity in BaTiO{sub 3} grown on semiconductor substrates. The presence of interfacial oxygen vacancies in such complex-oxide/semiconductor systems remains unexplored, and their effect on ferroelectricity is controversial. Here, we use a combination of aberration-corrected scanning transmission electron microscopy and first-principles density functional theory modeling to examine the role of interfacial oxygen vacancies on the ferroelectric polarization of a BaTiO{sub 3} thin film grown on GaAs. We demonstrate that interfacial oxygen vacancies enhance the polar discontinuity (and thus the single domain, out-of-plane polarization pinning in BaTiO{sub 3}), and propose that the presence of surface charge screening allows the formation of switchable domains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1992

Loss of 'complexity' and aging. Potential applications of fractals and chaos theory to senescence

The concept of "complexity," derived from the field of nonlinear dynamics, can be adapted to measure the output of physiologic processes that generate highly variable fluctuations resembling "chaos." We review data suggesting that physiologic aging is associated with a generalized loss of such complexity in the dynamics of healthy organ system function and hypothesize that such loss of complexity leads to an impaired ability to adapt to physiologic stress. This hypothesis is supported by observations showing an age-related loss of complex variability in multiple physiologic processes including cardiovascular control, pulsatile hormone release, and electroencephalographic potentials. If further research supports this hypothesis, measures of complexity based on chaos theory and the related geometric concept of fractals may provide new ways to monitor senescence and test the efficacy of specific interventions to modify the age-related decline in adaptive capacity.

Non-NASA Center↗

NASA NTRS1983

A project management system for the X-29A flight test program

The project-management system developed for NASA's participation in the X-29A aircraft development program is characterized from a theoretical perspective, as an example of a system appropriate to advanced, highly integrated technology projects. System-control theory is applied to the analysis of classical project-management techniques and structures, which are found to be of closed-loop multivariable type; and the effects of increasing project complexity and integration are evaluated. The importance of information flow, sampling frequency, information holding, and delays is stressed. The X-29A system is developed in four stages: establishment of overall objectives and requirements, determination of information processes (block diagrams) definition of personnel functional roles and relationships, and development of a detailed work-breakdown structure. The resulting system is shown to require a greater information flow to management than conventional methods. Sample block diagrams are provided.

Stewart, J. F.↗

DOE OSTI2020

Allometric Trophic Networks From Individuals to Socio-Ecosystems: Consumer–Resource Theory of the Ecological Elephant in the Room

A well-known parable is that of the blind men studying an elephant each of which assert the elephant is the part they first hold in their hands, e.g., “rope!” says the tail holder while the leg holder asserts “tree!” The various subdisciplines of ecology appear similar in that we each engage in our enthusiastic but at least somewhat myopic study with remarkably limited agreement or even discussion about the overall system which we all study. Allometric trophic network (ATN) theory offers a path out of this dilemma by integrating across scales, taxa, habitats and organizational levels from physiology to ecosystems based on consumer-resource interactions among co-existing organisms. The network architecture and the metabolic and behavioral processes that determine the structure and dynamics of these interactions form the first principles of ATN theory, which in turn provides a synthetic overview and powerfully predictive framework for ecology from organisms to ecosystems. Beyond ecology, ATN theory also synthesizes eco-evolutionary and socio-ecological research still largely based on consumer-resource mechanisms but respectively integrated with different processes including natural selection and market mechanisms. This paper briefly describes foundations, advances, and future directions of ATN theory including predicting an ecosystem’s phenotype from its community’s genotype in order to accelerate more predictive and unified understanding of the complex systems studied by ecologists and other environmental scientists.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Isospin-invariant Skyrme energy-density-functional approach with axial symmetry

Density functional theory (DFT) is the microscopic tool of choice to describe properties of nuclei over the entire nuclear landscape, with a focus on medium-mass and heavy complex systems. Modern energy density functionals (EDFs) often offer a level of accuracy typical of phenomenological approaches based on parameters locally fitted to the data. It is clear, however, that in order to achieve high quality of predictions to guide spectroscopic studies, current functionals must be improved, especially in the isospin channel. In this respect, experimental studies of short-lived nuclei far from stability offer a unique test of isospin aspects of the many-body theory. In this study, we develop the isospin-invariant Skyrme-EDF method by considering local densities in all possible isospin channels and proton-neutron ($p-n$) mixing terms as mandated by the isospin symmetry. The EDF employed has the most general form that depends quadratically on the isoscalar and isovector densities. We test and benchmark the resulting $p-n$ EDF approach, and study the general properties of the new scheme by means of the cranking in the isospin space. We extend the existing axial DFT solver HFBTHO to the case of isospin-invariant EDF approach with all possible $p-n$ mixing terms. Explicit expressions have been derived for all the densities and potentials that appear in the isospin representation. In practical tests, we consider the Skyrme EDF SkM* and, as a first application, concentrate on Hartree-Fock aspects of the problem, i.e., pairing has been disregarded. Calculations have been performed for the ($A = 78, T ≃ 11), (A = 40, T ≃ 8$), and ($A = 48, T ≃ 4$) isobaric analog chains. Isospin structure of self-consistent $p-n$ mixed solutions has been investigated with and without the Coulomb interaction, which is the sole source of isospin symmetry breaking in our approach. The extended axial HFBTHO solver has been benchmarked against the symmetry-unrestricted HFODD code for deformed and spherical states. We developed and tested a general isospin-invariant Skyrme-EDF framework. The new approach permits spin-isospin densities that may give rise to hitherto unexplored modes in the excitation spectrum. The new formalism has been tested in the Hartree-Fock limit. A systematic comparison between HFODD and HFBTHO results show a maximum deviation of about 10 keV on the total binding energy for deformed nuclei when the Coulomb term is included. Without this term, the results of both solvers agree down to a ~10 eV level.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

17 O NMR Spectroscopy Reveals CO 2 Speciation and Dynamics in Hydroxide-Based Carbon Capture Materials

Carbon dioxide capture technologies are set to play a vital role in mitigating the current climate crisis. Solid-state 17 O NMR spectroscopy can provide key mechanistic insights that are crucial to effective sorbent development. In this work, we present the fundamental aspects and complexities for the study of hydroxide-based CO 2 capture systems by 17 O NMR. We perform static density functional theory (DFT) NMR calculations to assign peaks for general hydroxide CO 2 capture products, finding that 17 O NMR can readily distinguish bicarbonate, carbonate and water species. However, in application to CO 2 binding in two test case hydroxide-functionalised metal-organic frameworks (MOFs) – MFU-4l and KHCO 3 -cyclodextrin-MOF, we find that a dynamic treatment is necessary to obtain agreement between computational and experimental spectra. We therefore introduce a workflow that leverages machine-learning force fields to capture dynamics across multiple chemical exchange regimes, providing a significant improvement on static DFT predictions. In MFU-4l, we parameterise a two-component dynamic motion of the bicarbonate motif involving a rapid carbonyl seesaw motion and intermediate hydroxyl proton hopping. For KHCO 3 -CD-MOF, we combined experimental and modelling approaches to propose a new mixed carbonate-bicarbonate binding mechanism and thus, we open new avenues for the study and modelling of hydroxide-based CO 2 capture materials by 17 O NMR.

NMR spectroscopy↗

DOE OSTI2015

Colloquium : Theory of intertwined orders in high temperature superconductors

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Fradkin, Eduardo↗

DOE OSTI2017

A lightweight network anomaly detection technique

While the network anomaly detection is essential in network operations and management, it becomes further challenging to perform the first line of detection against the exponentially increasing volume of network traffic. In this paper, we develop a technique for the first line of online anomaly detection with two important considerations: (i) availability of traffic attributes during the monitoring time, and (ii) computational scalability for streaming data. The presented learning technique is lightweight and highly scalable with the beauty of approximation based on the grid partitioning of the given dimensional space. With the public traffic traces of KDD Cup 1999 and NSL-KDD, we show that our technique yields 98.5% and 83% of detection accuracy, respectively, only with a couple of readily available traffic attributes that can be obtained without the help of post-processing. Finally, the results are at least comparable with the classical learning methods including decision tree and random forest, with approximately two orders of magnitude faster learning performance.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1987

Recent advances in structural dynamics of large space structures

Recent progress in the area of structural dynamics of large space structures is reviewed. Topics include system identification, large angle slewing of flexible structures, definition of scaling limitations in structural models, and recent results on a tension-stabilized antenna concept known as the hoop-column. Increasingly complex laboratory experiments guide most of the activities leading to realistic technological developments. Theoretical progress in system identification based on system realization theory resulting in unification of several methods is reviewed. Experimental results from implementation of a theoretical large-angle slewing control approach are shown. Status and results of the development of a research computer program for analysis of the transient dynamics of large angle motion of flexible structures are presented. Correlation of results from analysis and vibration tests of the hoop-column antenna concepts are summarized.

Pinson, Larry D.↗

NASA NTRS1987

Recent advances in structural dynamics of large space structures

Pinson, Larry D.↗

NASA NTRS1992

Modular techniques for dynamic fault-tree analysis

It is noted that current approaches used to assess the dependability of complex systems such as Space Station Freedom and the Air Traffic Control System are incapable of handling the size and complexity of these highly integrated designs. A novel technique for modeling such systems which is built upon current techniques in Markov theory and combinatorial analysis is described. It enables the development of a hierarchical representation of system behavior which is more flexible than either technique alone. A solution strategy which is based on an object-oriented approach to model representation and evaluation is discussed. The technique is virtually transparent to the user since the fault tree models can be built graphically and the objects defined automatically. The tree modularization procedure allows the two model types, Markov and combinatoric, to coexist and does not require that the entire fault tree be translated to a Markov chain for evaluation. This effectively reduces the size of the Markov chain required and enables solutions with less truncation, making analysis of longer mission times possible. Using the fault-tolerant parallel processor as an example, a model is built and solved for a specific mission scenario and the solution approach is illustrated in detail.

Patterson-Hine, F. A.↗

DOE OSTI2023

Advective gas flow in bentonite: Development and comparison of enhanced multi-phase numerical approaches

Understanding the impact of repository gas, generated from degradation of waste and its interaction with the host rock, is essential when assessing the performance and safety function of long-term disposal systems for radioactive waste. Numerical models based on conventional multi-phase flow theory have historically been applied to predict the outcome and impact of gas flow on different repository components. However, they remain unable to describe the full complexity of the physical processes observed in water-saturated experiments (e.g., creation of dilatant pathways) and thus, the development of novel representations for their description is required when assessing fully saturated clay-based systems. This was the primary focus of Task A within the international cooperative project DECOVALEX-2019 (D-2019) and refinement of these approaches is the primary focus of this study (Task B in the current phase of DECOVALEX-2023). This paper summarises development of enhanced numerical representations of key processes and compares the performance of each model against high-quality laboratory test data. Experimental data reveals that gas percolation in water-saturated compacted bentonite is characterised by four key features: (i) a quiescence phase, followed by (ii) the gas breakthrough, which leads to a (iii) peak value, which is then followed by (iv) a negative decay. Three models based on the multiphase flow theory have been developed. These models can provide good initial values and reasonable responses for gas breakthrough (although some of them still predict a too-smooth response). Peak gas pressure values are in general reasonably well captured, although maximum radial stress differences are observed at 48 mm from the base of the sample. Here, numerical peak values of 12.8 MPa are predicted, whereas experimental values are about 11 MPa. These models are also capable of providing a reasonable representation of the negative pressure decay following peak pressure. However, other key specific features (such as the timing of gas breakthrough) still require a better representation. The model simulations and their comparison with experimental data show that these models need to be further improved with respect to model parameter calibration, the numerical representation of spatial heterogeneities in material properties and flow localisation, and the upscaling of the related physical processes and parameters. To further understand gas flow localisation, a new conceptual model has been developed, which shows that discrete channels can possibly be induced through the instability of gas-bentonite interface during gas injection, thus providing a new perspective for modeling gas percolation in low-permeability deformable media.

58 GEOSCIENCES↗

DOE OSTI2013

Field theoretic simulations of polymer nanocomposites

Polymer field theory has emerged as a powerful tool for describing the equilibrium phase behavior of complex polymer formulations, particularly when one is interested in the thermodynamics of dense polymer melts and solutions where the polymer chains can be accurately described using Gaussian models. However, there are many systems of interest where polymer field theory cannot be applied in such a straightforward manner, such as polymer nanocomposites. Current approaches for incorporating nanoparticles have been restricted to the mean-field level and often require approximations where it is unclear how to improve their accuracy. In this paper, we present a unified framework that enables the description of polymer nanocomposites using a field theoretic approach. This method enables straightforward simulations of the fully fluctuating field theory for polymer formulations containing spherical or anisotropic nanoparticles. We demonstrate our approach captures the correlations between particle positions, present results for spherical and cylindrical nanoparticles, and we explore the effect of the numerical parameters on the performance of our approach.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Post-Marcus Theory and Simulation of Interfacial Charge Transfer Dynamics in Organic Semiconducting Materials (Final Report)

The research program developed, validated and applies predictive computational protocols for calculating charge transfer (CT) rates in complex molecular systems, including molecular dyads and triads in liquid solution and solid-state organic semiconducting (OSC) materials. We have established a transformative computational scheme that goes beyond widely used simplifications, to achieve realistic descriptions of CT processes. The approach properly addresses the contribution of molecular environment at ambient conditions to CT processes. Our approach achieves unique insight on investigated CT processes in relevant experimental efforts. The collaborative team included three principal investigators (PIs), with complimentary expertise in classical molecular dynamics simulations and data science (Cheung), state-of-the-art electronic structure calculations (Dunietz), and cutting-edge theory and simulation techniques for modeling energy, charge and coherence transfer dynamics in molecular systems (Geva).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗