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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,153 records · Page 64
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Structure and Dynamics of Polymeric Canopies in Nanoscale Ionic Materials: An Electrical Double Layer Perspective

Nanoscale ionic materials (NIMs) are an emerging class of materials consisting of charged nanoparticles and polymeric canopies attaching to them dynamically by electrostatic interactions. Using molecular simulations, we examine the structure and dynamics of the polymeric canopies in model NIMs in which the canopy thickness is much smaller than the nanoparticle diameter. Without added electrolyte ions, the charged terminal groups of polymers adsorb strongly on charged walls, thereby electrostatically “grafting” polymers to the wall. These polymers are highly stretched. They rarely desorb from the wall, but maintain modest in-plane mobility. When electrolyte ion pairs are introduced, the counterions adsorb on the wall, causing some electrostatically “grafted” polymers to desorb. The desorbed polymers, however, are less than the adsorbed counter-ions, which leads to an overscreening of wall charges. The desorbed polymers’ charged terminal groups do not distribute uniformly across the canopy but are depleted in some regions; they adopt conformation similar to those in bulk and exchange with the “grafted” polymers rapidly, hence dilating the canopy and accelerating its dynamics. We understand these results by taking the canopy as an electrical double layer, and highlight the importance of the interplay of electrostatic and entropic effects in determining its structure and dynamics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
NASA NTRS1999

Heart rate dynamics before spontaneous onset of ventricular fibrillation in patients with healed myocardial infarcts

The traditional methods of analyzing heart rate (HR) variability have failed to predict imminent ventricular fibrillation (VF). We sought to determine whether new methods of analyzing RR interval variability based on nonlinear dynamics and fractal analysis may help to detect subtle abnormalities in RR interval behavior before the onset of life-threatening arrhythmias. RR interval dynamics were analyzed from 24-hour Holter recordings of 15 patients who experienced VF during electrocardiographic recording. Thirty patients without spontaneous or inducible arrhythmia events served as a control group in this retrospective case control study. Conventional time- and frequency-domain measurements, the short-term fractal scaling exponent (alpha) obtained by detrended fluctuation analysis, and the slope (beta) of the power-law regression line (log power - log frequency, 10(-4)-10(-2) Hz) of RR interval dynamics were determined. The short-term correlation exponent alpha of RR intervals (0.64 +/- 0.19 vs 1.05 +/- 0.12; p <0.001) and the power-law slope beta (-1.63 +/- 0.28 vs -1.31 +/- 0.20, p <0.001) were lower in the patients before the onset of VF than in the control patients, but the SD and the low-frequency spectral components of RR intervals did not differ between the groups. The short-term scaling exponent performed better than any other measurement of HR variability in differentiating between the patients with VF and controls. Altered fractal correlation properties of HR behavior precede the spontaneous onset of VF. Dynamic analysis methods of analyzing RR intervals may help to identify abnormalities in HR behavior before VF.

Non-NASA Center↗
DOE OSTI2023

Multi-level parallelization of quantum-chemical calculations

Here, strategies for multiple-level parallelizations of quantum-mechanical calculations are discussed, with an emphasis on using groups of workers for performing parallel tasks. These parallel programming models can be used for a variety ab initio quantum chemistry approaches, including the fragment molecular orbital method and replica-exchange molecular dynamics. Strategies for efficient load balancing on problems of increasing granularity are introduced and discussed. A four-level parallelization is developed based on a multi-level hierarchical grouping, and a high parallel efficiency is achieved on the Theta supercomputer using 131 072 OpenMP threads.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Asymptotic symmetries of three dimensional gravity and the membrane paradigm

The asymptotic symmetry group of three-dimensional (anti) de Sitter space with Brown-Henneaux boundary conditions is the two dimensional conformal group with central charge c = 3 ℓ/ 2 G . Usually the asymptotic charge algebra is derived using the symplectic structure of the bulk Einstein equations. Here, we derive the asymptotic charge algebra by a different route. First, we formulate the dynamics of the boundary as a 1+1-dimensional dynamical system. Then we realize the boundary equations of motion as a Hamiltonian system on the dual Lie algebra, \( {\mathfrak{g}}^{\ast } \) , of the two-dimensional conformal group. Finally, we use the Lie-Poisson bracket on \( {\mathfrak{g}}^{\ast } \) to compute the asymptotic charge algebra. This streamlines the derivation of the asymptotic charge algebra because the Lie-Poisson bracket on the boundary is significantly simpler than the symplectic structure derived from the bulk Einstein equations. It also clarifies the analogy between the infinite dimensional symmetries of gravity and fluid dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS2010

The Role of Kinetic Processes in Magnetospheric Dynamics

The question of whether the micro scale controls the macro scale or vice-versa remains one of the most challenging problems in plasmas. A particular topic of interest within this context is collisionless magnetic reconnection, where both points of views are espoused by different groups of researchers. This presentation will focus on this topic. We will begin by analyzing the global properties of magnetic reconnection. Following that, we discuss properties of electron diffusion region dynamics both for guide field and antiparallel reconnection, and how they can be scaled to different inflow conditions. As a next step, we will study typical temporal variations of the microscopic dynamics with the objective of understanding the potential for secular changes to the macroscopic system. The research will be based on a combination of analytical theory and numerical modeling.

Hesse, Michael↗
DOE OSTI2012

A Large Sample Volume Magic Angle Spinning Nuclear Magnetic Resonance Probe for In-Situ Investigations with Constant Flow of Reactants

A large-sample-volume constant-flow magic angle sample spinning (CF-MAS) NMR probe is reported for in-situ studies of the reaction dynamics, stable intermediates/transition states, and mechanisms of catalytic reactions. In our approach, the reactants are introduced into the catalyst bed using a fixed tube at one end of the MAS rotor while a second fixed tube, linked to a vacuum pump, is attached at the other end of the rotor. The pressure difference between both ends of the catalyst bed inside the sample cell space forces the reactants flowing through the catalyst bed, which improves the diffusion of the reactants and products. This design allows the use of a large sample volume for enhanced sensitivity and thus permitting in-situ 13C CF-MAS studies at natural abundance. As an example of application, we show that reactants, products and reaction transition states associated with the 2-butanol dehydration reaction over a mesoporous silicalite supported heteropoly acid catalyst (HPA/meso-silicalite-1) can all be detected in a single 13C CF-MAS NMR spectrum at natural abundance. Coke products can also be detected at natural 13C abundance and under the stopped flow condition. Furthermore, 1H CF-MAS NMR is used to identify the surface functional groups of HPA/meso-silicalite-1 under the condition of in-situ drying . We also show that the reaction dynamics of 2-butanol dehydration using HPA/meso-silicalite-1 as a catalyst can be explored using 1H CF-MAS NMR.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1998

Martian Meteorology: Determination of Large Scale Weather Patterns from Surface Measurements

We employed numerical modelling of the martian atmosphere, and our expertise in understanding martian atmospheric processes, to better understand the coupling between lower and upper atmosphere processes. One practical application of this work has been our involvement with the ongoing atmospheric aerobraking which the Mars Global Surveyor (MGS) spacecraft is currently undergoing at Mars. Dr. Murphy is currently a member of the Mars Global Surveyor (MGS) Aerobraking Atmospheric Advisory Group (AAG). He was asked to participate in this activity based upon his knowledge of martian atmospheric dynamical processes. Aerobraking is a process whereby a spacecraft, in an elliptical orbit, passes through the upper layers of the atmosphere (in this instance Mars). This passage through the atmosphere 'drags' upon the spacecraft, gradually reducing its orbital velocity. This has the effect, over time, of converting the elliptical orbit to a circular orbit, which is the desired mapping orbit for MGS. Carrying out aerobraking eliminates the need for carrying large amounts of fuel on the spacecraft to execute an engine burn to achieve the desired orbit. Eliminating the mass of the fuel reduces the cost of launch. Damage to one of MGS's solar panels shortly after launch has resulted in a less aggressive extended in time aerobraking phase which will not end until March, 1999. Phase 1 extended from Sept. 1997 through March 1998. During this time period, Dr. Murphy participated almost daily in the AAG meetings, and beginning in December 1997 lead the meeting several times per week. The leader of each of the daily AAG meetings took the results of that meeting current state of the atmosphere, identification of any time trends or spatial patterns in upper atmosphere densities, etc.) forward to the Aerobraking Planning Group (APG) meeting, at which time the decision was made to not chance MGS orbit, to lower the orbit to reach higher densities (greater 'drag'), or raise the orbit to avoid experiencing excessive, possibly damaging densities.

Murphy, James R.↗
NASA NTRS1998

Martian Meteorology: Determination of Large Scale Weather Patterns from Surface Measurements

We employed numerical modelling of the martian atmosphere, and our expertise in understanding martian atmospheric processes, to better understand the coupling between lower and upper atmosphere processes. One practical application of this work has been our involvement with the ongoing atmospheric aerobraking which the Mars Global Surveyor (MGS) spacecraft is currently undergoing at Mars. Dr. Murphy is currently a member of the Mars Global Surveyor (MGS) Aerobraking Atmospheric Advisory Group (AAG). He was asked to participate in this activity based upon his knowledge of martian atmospheric dynamical processes. Aerobraking is a process whereby a spacecraft, in an elliptical orbit, passes through the upper layers of the atmosphere (in this instance Mars). This passage through the atmosphere 'drags'upon the spacecraft, gradually reducing its orbital velocity. This has the effect, over time, of converting the elliptical orbit to a circular orbit, which is the desired mapping orbit for MGS. Carrying out aerobraking eliminates the need for carrying large amounts of fuel on the spacecraft to execute an engine burn to achieve the desired orbit. Eliminating the mass of the fuel reduces the cost of launch. Damage to one of MGS's solar panels shortly after launch has resulted in a less aggressive extended in time aerobraking phase which will not end until March, 1999. Phase I extended from Sept. 1997 through March 1998. During this time period, Dr. Murphy participated almost daily in the AAG meetings, and beginning in December 1997 lead the meeting several times per week. The leader of each of the daily AAG meetings took the results of that meeting (current state of the atmosphere, identification of any time trends or spatial patterns in upper atmosphere densities, etc.) forward to the Aerobraking Planning Group (APG) meeting, at which time the decision was made to not change MGS orbit, to lower the orbit to reach higher densities (greater 'drag'), or raise the orbit to avoid experiencing excessive, possibly damaging densities.

Murphy, James R.↗
DOE OSTI2017

A Study of Particle Beam Spin Dynamics for High Precision Experiments

In the search for physics beyond the Standard Model, high precision experiments to measure fundamental properties of particles are an important frontier. One group of such measurements involves magnetic dipole moment (MDM) values as well as searching for an electric dipole moment (EDM), both of which could provide insights about how particles interact with their environment at the quantum level and if there are undiscovered new particles. For these types of high precision experiments, minimizing statistical uncertainties in the measurements plays a critical role. \\ \indent This work leverages computer simulations to quantify the effects of statistical uncertainty for experiments investigating spin dynamics. In it, analysis of beam properties and lattice design effects on the polarization of the beam is performed. As a case study, the beam lines that will provide polarized muon beams to the Fermilab Muon \emph{g}-2 experiment are analyzed to determine the effects of correlations between the phase space variables and the overall polarization of the muon beam.

43 PARTICLE ACCELERATORS↗
NASA NTRS1988

Functional description of signal processing in the Rogue GPS receiver

Over the past year, two Rogue GPS prototype receivers have been assembled and successfully subjected to a variety of laboratory and field tests. A functional description is presented of signal processing in the Rogue receiver, tracing the signal from RF input to the output values of group delay, phase, and data bits. The receiver can track up to eight satellites, without time multiplexing among satellites or channels, simultaneously measuring both group delay and phase for each of three channels (L1-C/A, L1-P, L2-P). The Rogue signal processing described requires generation of the code for all three channels. Receiver functional design, which emphasized accuracy, reliability, flexibility, and dynamic capability, is summarized. A detailed functional description of signal processing is presented, including C/A-channel and P-channel processing, carrier-aided averaging of group delays, checks for cycle slips, acquistion, and distinctive features.

Thomas, J. B.↗
DOE OSTI2023

Land use alters bacterial growth dynamics in soil

Microbial growth and mortality are major determinants of soil carbon cycling. We measured in situ growth dynamics of individual bacterial taxa in cropped and successional soils in response to a resource pulse. We hypothesized that land use imposes selection pressures on growth characteristics. We estimated growth and death for 453 and 73 taxa, respectively. The average generation time was 5.04 ± 6.28 (SD; range 0.7–63.5) days. Lag times were shorter in cultivated than successional soils and resource amendment decreased lag times. Taxa exhibiting the greatest growth response also exhibited the greatest mortality, indicative of boom-and-bust dynamics. We observed a bimodal growth rate distribution, representing fast- and slow-growing clusters. Both clusters grew more rapidly in successional soils, which had more organic matter, than cultivated soils. Resource amendment increased the growth rate of the slower growing but not the faster-growing cluster via a mixture of increased growth rates and species turnover, indicating that competitive dynamics constrain growth rates in situ. Furthermore, these two clusters show that copiotrophic bacteria in soils may be subdivided into different life history groups and that these subgroups respond independently to land use and resource availability.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1991

Group evaporation

Liquid fuel combustion process is greatly affected by the rate of droplet evaporation. The heat and mass exchanges between gas and liquid couple the dynamics of both phases in all aspects: mass, momentum, and energy. Correct prediction of the evaporation rate is therefore a key issue in engineering design of liquid combustion devices. Current analytical tools for characterizing the behavior of these devices are based on results from a single isolated droplet. Numerous experimental studies have challenged the applicability of these results in a dense spray. To account for the droplets' interaction in a dense spray, a number of theories have been developed in the past decade. Herein, two tasks are examined. One was to study how to implement the existing theoretical results, and the other was to explore the possibility of experimental verifications. The current theoretical results of group evaporation are given for a monodispersed cluster subject to adiabatic conditions. The time evolution of the fluid mechanic and thermodynamic behavior in this cluster is derived. The results given are not in the form of a subscale model for CFD codes.

Shen, Hayley H.↗
DOE OSTI2012

Predictions of one-group interfacial area transport in TRACE

In current nuclear reactor system analysis codes utilizing the two-fluid model, flow regime dependent correlations are used to specify the interfacial area concentration (a i). This approach does not capture the continuous evolution of the interfacial structures, and thus, it can pose issues near the transition boundaries. Consequently, a pilot version of the system analysis code TRACE is being developed that employs the interfacial area transport equation (IATE). In this approach, dynamic estimation of a i is provided through mechanistic models for bubble coalescence and breakup. The implementation of the adiabatic, one-group IATE into TRACE is assessed against experimental data from 50 air-water, two-phase flow conditions in pipes ranging in inner diameter from 2.54 to 20.32 cm for both vertical co-current upward and downward flows. Predictions of pressure, void fraction, bubble velocity, and a i data are made. TRACE employing the conventional flow regime-based approach is found to underestimate a i and can only predict linear trends since the calculation is governed by the pressure. Furthermore, trends opposite to that of the data are predicted for some conditions. In contrast, TRACE with the one-group IATE demonstrates a significant improvement in predicting the experimental data with an average disagreement of {+-} 13%. Additionally, TRACE with the one-group IATE is capable of predicting nonlinear axial development of a, by accounting for various bubble interaction mechanisms, such as coalescence and disintegration. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

A Difluoro‐Methoxylated Ending‐Group Asymmetric Small Molecule Acceptor Lead Efficient Binary Organic Photovoltaic Blend

Abstract Developing a new end group for synthesizing asymmetric small molecule acceptors (SMAs) is crucial for achieving high‐performance organic photovoltaics (OPVs). Herein, an asymmetric small molecule acceptor, BTP‐BO‐4FO, featuring a new difluoro‐methoxylated end‐group is reported. Compared to its symmetric counterpart L8‐BO, BTP‐BO‐4FO exhibits an upshifted energy level, larger dipole moment, and more sequential crystallinity. By adopting two representative and widely available solvent additives (1‐chloronaphthalene (CN) and 1,8‐diiodooctane (DIO)), the device based on PM6:BTP‐BO‐4FO (CN) photovoltaic blend demonstrates a power conversion efficiency (PCE) of 18.62% with an excellent open‐circuit voltage (V OC ) of 0.933 V, which surpasses the optimal result of L8‐BO. The PCE of 18.62% realizes the best efficiencies for binary OPVs based on SMAs with asymmetric end groups. A series of investigations reveal that optimized PM6:BTP‐BO‐4FO film demonstrates similar molecular packing motif and fibrillar phase distribution as PM6:L8‐BO (DIO) does, resulting in comparable recombination dynamics, thus, similar fill factor. Besides, it is found PM6:BTP‐BO‐4FO possesses more efficient charge generation, which yields betterV OC –J SC balance. This study provides a new ending group that enables a cutting‐edge efficiency in asymmetric SMA‐based OPVs, enriching the material library and shed light on further design ideas.

Chemistry↗
NASA NTRS1993

Statistical and dynamical analysis of internal waves on the continental shelf of the Middle Atlantic Bight from Space Shuttle photographs

The internal waves on the continental shelf on the Middle Atlantic Bight seen on Space Shuttle photographs taken during the STS-40 mission in June 1991 are measured and analyzed. The internal wave field in the sample area has a three-level structure which consists of packet groups, packets, and solitons. An average packet group wavelength of 17.5 km and an average soliton wavelength of 0.6 km are measured. Finite-depth theory is used to derive the dynamic parameters of the internal solitons: the maximum amplitude of 5.6 m, the characteristic phase speed of 0.42 m/s, the characteristic period of 23.8 min, the velocity amplitude of the water particles in the upper and lower layers of 0.13 m/s and 0.030 m/s respectively, and the theoretical energy per unit crest line of 6.8 x 10 exp 4 J/m. The frequency distribution of solitons is triple-peaked rather than continuous. The major generation source is at 160 m water depth, and a second is at 1800 m depth, corresponding to the upper and lower edges of the shelf break.

Zheng, Quanan↗
NASA NTRS2002

Describing functional requirements for knowledge sharing communities

Human collaboration in distributed knowledge sharing groups depends on the functionality of information and communication technologies (ICT) to support performance. Since many of these dynamic environments are constrained by time limits, knowledge must be shared efficiently by adapting the level of information detail to the specific situation. This paper focuses on the process of knowledge and context sharing with and without mediation by ICT, as well as issues to be resolved when determining appropriate ICT channels. Both technology-rich and non-technology examples are discussed.

NASA Discipline Space Human Factors↗
DOE OSTI2024

Emergent symmetry in TbTe 3 revealed by ultrafast reflectivity under anisotropic strain

Here, we report ultrafast reflectivity measurements of the dynamics of the order parameter of the charge density wave (CDW) in TbTe 3 under anisotropic strain. We observe an increase in the frequency of the amplitude mode with increasing tensile strain along the a-axis (which drives the lattice into a > c, with a and c the lattice constants), and similar behavior for tensile strain along c (c > a). This suggests that both strains stabilize the corresponding CDW order and further support the near equivalence of the CDW phases oriented in a- and c-axis, in spite of the orthorhombic space group. The results were analyzed within the time-dependent Ginzburg–Landau framework, which agrees well with the reflectivity dynamics. Our study presents an ultrafast approach to assess the stability of phases and order parameter dynamics in strained systems.

Kim, Soyeun↗
DOE OSTI2014

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics

Understanding specific ion effects on proteins remains a considerable challenge. N-methylacetamide serves as a useful proxy for the protein backbone that can be well characterized both experimentally and theoretically. The spectroscopic signatures in the amide I band reflecting the strength of the interaction of alkali cations and alkali earth dications with the carbonyl group remain difficult to assign and controversial to interpret. Herein, we directly compute the IR shifts corresponding to the binding of either sodium or calcium to aqueous N-methylacetamide using ab initio molecular dynamics simulations. We show that the two cations interact with aqueous N-methylacetamide with different affinities and in different geometries. Since sodium exhibits a weak interaction with the carbonyl group, the resulting amide I band is similar to an unperturbed carbonyl group undergoing aqueous solvation. In contrast, the stronger calcium binding results in a clear IR shift with respect to N-methylacetamide in pure water. Support from the Czech Ministry of Education (grant LH12001) is gratefully acknowledged. EP thanks the International Max-Planck Research School for support and the Alternative Sponsored Fellowship program at Pacific Northwest National Laboratory (PNNL). PJ acknowledges the Praemium Academie award from the Academy of Sciences. Calculations of the free energy profiles were made possible through generous allocation of computer time from the North-German Supercomputing Alliance (HLRN). Calculations of vibrational spectra were performed in part using the computational resources in the National Energy Research Supercomputing Center (NERSC) at Lawrence Berkeley National Laboratory. This work was supported by National Science Foundation grant CHE-0431312. CJM is supported by the U.S. Department of Energy`s (DOE) Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences and Biosciences. PNNL is operated for the Department of Energy by Battelle. MDB is grateful for the support of the Linus Pauling Distinguished Postdoctoral Fellowship Program at PNNL.

calcium↗