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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 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Population dynamics, information transfer, and spatial organization in a chemical reaction network under spatial confinement and crowding conditions

Here, we investigate, via Brownian dynamics simulations, the reaction dynamics of a generic, nonlinear chemical network under spatial confinement and crowding conditions. In detail, the Willamowski-Rossler chemical reaction system has been “extended” and considered as a prototype reaction-diffusion system. These results are potentially relevant to a number of open problems in biophysics and biochemistry, such as the synthesis of primitive cellular units (protocells) and the definition of their role in the chemical origin of life and the characterization of vesicle-mediated drug delivery processes. More generally, the computational approach presented in this work makes the case for the use of spatial stochastic simulation methods for the study of biochemical networks in vivo where the “well-mixed” approximation is invalid and both thermal and intrinsic fluctuations linked to the possible presence of molecular species in low number copies cannot be averaged out.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Anomalous fast atomic dynamics in bulk metallic glasses

It is believed that the strong glass formers tend to be dense packing and have rather slow atomic dynamics. Here, we report that the anomalous fast atomic dynamics exist in an Au 55 Cu 20 Ag 5 Si 20 metallic glass (MG) with good glass forming ability (GFA) by combining X-ray photon correlation spectroscopy measurements with ab initio molecular dynamics simulations. The fast dynamics are mainly originated from the increased mobility of Cu atoms by Ag addition. Ag atoms are inclined to locate at Cu-centered <0, 2, 8, 1> motifs, which slow or accelerate the dynamics of shell Cu atoms, depending on whether Ag atoms appear at the first shells or not, leading to the formation of structural heterogeneity at the atomic level. The results enrich the understanding of atomic dynamics in Cue-Ag-containing MGs and will trigger more studies on the dynamics-GFA relationship in MGs.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Structure–Capacitance Relationships of Graphene/Ionic Liquid Electrolyte Double Layers

The differential capacitance profile of electrochemical interfaces reflects the physical properties of the double layer. For carbon electrodes and ionic liquid based electrolytes, these capacitance profiles are not fully understood. In this work, we utilize constant voltage molecular dynamics simulations to compute differential capacitance profiles of ionic liquids [BMIm + ][BF 4 - ] and [BMIm + ][TFSI - ] mixed with acetonitrile and 1,2-dichloroethane, at model graphene electrodes. We find that both pure and 10% mole fraction ionic liquid electrolytes exhibit camel shaped capacitance profiles with two peaks on either side of a minimum centered at the potential of zero charge. This profile shape results from electric field induced rearrangement of ion structure within the inner layer closest to the electrode interface. At low potential, the ionic liquid inner layer is concentrated with non-polar tri-fluoromethyl and butyl functional groups of the anions and cations, corresponding to the minimum of the capacitance profiles. With increasing voltage, electrostatic interactions of polar/charged functional groups with the electrode surface compete with these non-polar interactions, leading to ion rearrangement that increases the inner layer charge density and results in higher capacitance. After the ion restructuring is complete, the response saturates and capacitance diminishes. The presence of organic solvent significantly changes the composition of the inner layer. For example, strong non-polar interactions between dichloroethane molecules and the graphene surface substantially block ion/electrode contact at moderate potentials. Overall, our simulations highlight the dynamic nature of the inner region of organic electrolyte double layers, and the sensitive dependence on electrolyte composition and applied voltage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Ab Initio Predictions of Hexagonal Zr(B,C,N) Polymorphs for Coherent Interface Design

Density functional theory calculations are used to explore hexagonal (HX) NiAs-like polymorphs of Zr(B,C,N) and compare with corresponding Zr(B,C,N) Hagg-like face-centered cubic rocksalt (B1) phases. While all predicted compounds are mechanically stable according to the Born-Huang criteria, only HX Zr(C,N) are found dynamically stable from ab initio molecular dynamics simulations and lattice dynamics calculations. HX ZrN emerges as a candidate structure with ground state energy, elastic constants, and extrinsic mechanical parameters comparable with those of B1 ZrN. Ab initio band structure and semi-classical Boltzmann transport calculations predict a metallic character and a monotonic increase in electrical conductivity with the number of valence electrons. Electronic structure calculations indicate that the HX phases gain their stability and mechanical attributes by Zr d- non-metal p hybridization and by broadening of Zr d bands. Furthermore, it is shown that the HX ZrN phase provides a low-energy coherent interface model for connecting B1 ZrN domains, with significant energetic advantage over an atomistic interface model derived from high resolution transmission electron microscopy images. The ab initio characterizations provided herein should aid the experimental identification of non-Hagg-like hard phases. Furthermore, the results can also enrich the variety of crystalline phases potentially available for designing coherent interfaces in superhard nanostructured materials and in materials with multilayer characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Coherent Dynamics of Mixed Frenkel and Charge-Transfer Excitons in Dinaphtho[2,3- b :2'3'- f ]thieno[3,2- b ]-thiophene Thin Films: The Importance of Hole Delocalization

Charge-transfer states in organic semiconductors play crucial roles in processes such as singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time-resolved spectroscopy study of dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene (DNTT) thin films provided evidence for the formation of mixed Frenkel and charge-transfer excitons after the photoexcitation. In this study, we investigate optical properties and excitation dynamics of the DNTT thin films by combining ab initio calculations and a stochastic Schrödinger equation. Our theory predicts that the low-energy Frenkel exciton band consists of 8–47% CT character. The quantum dynamics simulations show coherent dynamics of Frenkel and CT states in 50 fs after the optical excitation. Lastly, we demonstrate the role of charge delocalization and localization in the mixing of CT states with Frenkel excitons as well as the role of their decoherence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Anomalous Nanoscale Optoacoustic Phonon Mixing in Nematic Mesogens

Recent inelastic X-ray scattering (IXS) experiments on mesogens have shown entirely new capabilities with regards to their nanoscale phonon-assisted heat management. Mesogens such as nematic liquid crystals (LCs) are appealing systems for study because their structure and morphology can easily be tuned. We report on Q-resolved ultra-high-resolution IXS, X-ray diffraction, and THz time-domain spectroscopy experiments combined with large-scale all-atom molecular dynamics simulations on the dynamic properties of 5CB LCs. For the first time, we observe a strong mixing of phonon excitations originating from independent in-phase and out-of-phase van-der-Waals-mediated displacement patterns. The coexistence of transverse acoustic and optical modes of 5CB LCs at near room temperature is revealed through the emergent transverse phonon gap and THz light–phonon coupling taking place within the same energy range. Moreover, our experimental observations are supported by analysis showing correlations of spontaneous fluctuations of LCs on picosecond time scales. These findings are significant for the design of a new generation of soft molecular vibration-sensitive nanoacoustic and optomechanical applications.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Multivalent Polymer–Peptide Conjugates: A General Platform for Inhibiting Amyloid Beta Peptide Aggregation

Protein aggregation is implicated in multiple deposition diseases including Alzheimer's Disease, which features the formation of toxic aggregates of amyloid beta (Aβ) peptides. Many inhibitors have been developed to impede or reverse Aβ aggregation. Multivalent inhibitors, however, have been largely overlooked despite the promise of high inhibition efficiency endowed by the multivalent nature of Aβ aggregates. In this work, we report the success of multivalent polymer peptide conjugates (mPPCs) as a general class of inhibitors of the aggregation of Aβ 40 . Significantly delayed onset of fibril formation was realized using mPPCs prepared with three peptide/peptoid ligands covering a range of polymer molecular weights (MWs) and ligand loadings. Dose dependence studies showed that the nature of the ligands is a key factor in mPPC inhibition potency. The negatively charged ligand LPFFD leads to more efficient mPPCs compared to mPPCs with the neutral ligands, and is most effective at 7% ligand loading across different MWs. Molecular dynamics simulations along with dynamic light scattering experiments suggest that mPPCs form globular structures in solution due to ligand ligand interactions. Such interactions are key to the spatial proximity of ligands and thus to the multivalency effect of mPPC inhibition. Finally, excess ligand ligand interactions, however, reduce the accessibility of mPPC ligands to Aβ peptides, and impair the overall inhibition potency.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Conformational Switch Regulates the DNA Cytosine Deaminase Activity of Human APOBEC3B

The APOBEC3B (A3B) single-stranded DNA (ssDNA) cytosine deaminase has important roles in innate immunity but is also a major endogenous source of mutations in cancer. Previous structural studies showed that the C-terminal catalytic domain of human A3B has a tightly closed active site, and rearrangement of the surrounding loops is required for binding to substrate ssDNA. Here we report structures of the A3B catalytic domain in a new crystal form that show alternative, yet still closed, conformations of active site loops. All-atom molecular dynamics simulations support the dynamic behavior of active site loops and recapitulate the distinct modes of interactions that maintain a closed active site. Replacing segments of A3B loop 1 to mimic the more potent cytoplasmic deaminase APOBEC3A leads to elevated ssDNA deaminase activity, likely by facilitating opening of the active site. These data collectively suggest that conformational equilibrium of the A3B active site loops, skewed toward being closed, controls enzymatic activity by regulating binding to ssDNA substrates.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Acoustic force spectroscopy reveals subtle differences in cellulose unbinding behavior of carbohydrate-binding modules

Protein adsorption to solid carbohydrate interfaces is critical to many biological processes, particularly in biomass deconstruction. To engineer more-efficient enzymes for biomass deconstruction into sugars, it is necessary to characterize the complex protein–carbohydrate interfacial interactions. A carbohydrate-binding module (CBM) is often associated with microbial surface-tethered cellulosomes or secreted cellulase enzymes to enhance substrate accessibility. However, it is not well known how CBMs recognize, bind, and dissociate from polysaccharides to facilitate efficient cellulolytic activity, due to the lack of mechanistic understanding and a suitable toolkit to study CBM–substrate interactions. Our work outlines a general approach to study the unbinding behavior of CBMs from polysaccharide surfaces using a highly multiplexed single-molecule force spectroscopy assay. Here, we apply acoustic force spectroscopy (AFS) to probe a Clostridium thermocellum cellulosomal scaffoldin protein (CBM3a) and measure its dissociation from nanocellulose surfaces at physiologically relevant, low force loading rates. An automated microfluidic setup and method for uniform deposition of insoluble polysaccharides on the AFS chip surfaces are demonstrated. The rupture forces of wild-type CBM3a, and its Y67A mutant, unbinding from nanocellulose surfaces suggests distinct multimodal CBM binding conformations, with structural mechanisms further explored using molecular dynamics simulations. Applying classical dynamic force spectroscopy theory, the single-molecule unbinding rate at zero force is extrapolated and found to agree with bulk equilibrium unbinding rates estimated independently using quartz crystal microbalance with dissipation monitoring. However, our results also highlight critical limitations of applying classical theory to explain the highly multivalent binding interactions for cellulose–CBM bond rupture forces exceeding 15 pN.

09 BIOMASS FUELS↗
NASA NTRS1978

Data Management Symposium, Huntsville, Ala., October 18, 19, 1977, Proceedings

The transfer, processing, and use of satellite data are discussed. Topics relating to simulation and processing techniques include computer design assessments through simulation, data system dynamic simulation, and future timing accuracy requirements and procedures for data processing. Subjects relevant to data base management systems and users and their needs include an image-based information system architecture for correlation satellite and topological data base, efficient searching and sorting applications using an associative array processor, analysis of user's needs for a large technical data base, and variable length data formats. The technology development outlook was considered with attention to data systems technology outlook for supporting NASA programs, a user-oriented interactive information extraction system, and flow control and sorting techniques for telemetry packets.

Castelli, A.↗
NASA NTRS1981

Control technology as applied to Space Telescope

The pointing control system (PCS) of the Space Telescope is addressed. The sensors employed in the primary PCS mode are the rate gyro assembly and the fine guidance sensors, while four reaction wheel assemblies provide control torques. Stability considerations based on structural modes are discussed, noting the stability margin criteria used in the design. Acquisition methodology is considered with regard to the PCS component hardware simulators and vehicle dynamics simulation.

Dougherty, H.↗
NASA NTRS1984

Control system testing

A three stage process of ground testing of the Space Telescope Pointing Control System is used for verification prior to on-orbit operation. First, development tests are conducted in a laboratory environment using flight/engineering model control sensor and actuators configured with an engineering model of the flight computer and data management system breadboards. These development tests validate the results of computer simulations predicting control system performance. Integration tests bring together flight system elements and software interfaced to a software simulation of vehicle dynamics to confirm closed loop performance. The final ground test phase, flight systems testing, is conducted on the fully assembled Space Telescope, verifies interfaces with the Fine Guidance Sensors and includes a thermal vacuum testing period. During the final test phase, the Point Control System is exercised with the dynamics simulator running in real time.

Whittler, W. H.↗
NASA NTRS1994

Dynamical and observational constraints on satellites in the inner Pluto-Charon system

It is not known if Pluto has other satellites besides its massive partner Charon. In the past, searches for additional satellites in the Pluto-Charon system have extended from the solar-tidal stability boundary (approximately 90 arcsec from Pluto) inward to about 1 arcsec from Pluto. Here we further explore the inner (i.e., less than 10 arcsec) region of the Pluto-Charon system to determine where additional satellites might lie. In particular, we report on (1) dynamical simulations to delineate the region where unstable orbits lie around Charon, (2) dynamical simulations which use the low orbital eccentricity of Charon to constrain the mass of any third body near Pluto, and (3) analysis of Hubble Space Telescope (HST) archival images to search for satellites in the inner Pluto-Charon system. Although no objects were found, significant new constraints on bodies orbiting in the inner Pluto-Charon system were obtained.

Stern, S. Alan↗
NASA NTRS1995

Mechanisms test bed math model modification and simulation support

This report summarizes the work performed under contract NAS8-38771 in support of the Marshall Space Flight Center Six Degree of Freedom Motion Facility and Flight Robotics Laboratory. The contract activities included the development of the two flexible body and Remote Manipulator System simulations, Dynamic Overhead Target Simulator control system and operating software, Global Positioning System simulation, and Manipulator Coupled Spacecraft Controls Testbed. Technical support was also provided for the Lightning Imaging Sensor and Solar X-Ray Imaging programs. The cover sheets and introductory sections for the documentation written under this contract are provided as an appendix.

Gilchrist, Andrea C.↗
NASA NTRS2010

Verification Challenges of Dynamic Testing of Space Flight Hardware

The Six Degree-of-Freedom Dynamic Test System (SDTS) is a test facility at the National Aeronautics and Space Administration (NASA) Johnson Space Center in Houston, Texas for performing dynamic verification of space structures and hardware. Some examples of past and current tests include the verification of on-orbit robotic inspection systems, space vehicle assembly procedures and docking/berthing systems. The facility is able to integrate a dynamic simulation of on-orbit spacecraft mating or demating using flight-like mechanical interface hardware. A force moment sensor is utilized for input to the simulation during the contact phase, thus simulating the contact dynamics. While the verification of flight hardware presents many unique challenges, one particular area of interest is with respect to the use of external measurement systems to ensure accurate feedback of dynamic contact. There are many commercial off-the-shelf (COTS) measurement systems available on the market, and the test facility measurement systems have evolved over time to include two separate COTS systems. The first system incorporates infra-red sensing cameras, while the second system employs a laser interferometer to determine position and orientation data. The specific technical challenges with the measurement systems in a large dynamic environment include changing thermal and humidity levels, operational area and measurement volume, dynamic tracking, and data synchronization. The facility is located in an expansive high-bay area that is occasionally exposed to outside temperature when large retractable doors at each end of the building are opened. The laser interferometer system, in particular, is vulnerable to the environmental changes in the building. The operational area of the test facility itself is sizeable, ranging from seven meters wide and five meters deep to as much as seven meters high. Both facility measurement systems have desirable measurement volumes and the accuracies vary within the respective volumes. In addition, because this is a dynamic facility with a moving test bed, direct line-of-sight may not be available at all times between the measurement sensors and the tracking targets. Finally, the feedback data from the active test bed along with the two external measurement systems must be synchronized to allow for data correlation. To ensure the desired accuracy and resolution of these systems, calibration of the systems must be performed regularly. New innovations in sensor technology itself are periodically incorporated into the facility s overall measurement scheme. In addressing the challenges of the measurement systems, the facility is able to provide essential position and orientation data to verify the dynamic performance of space flight hardware.

Winnitoy, Susan↗
NASA NTRSDate not supplied

Weight and Balance Considerations for Electrified Aircraft Propulsion Applied to the Parallel Electric-Gas Architecture with Synergistic Utilization Scheme (PEGASUS) Concept

The focus of this research was to understand the impact of batteries and electric motors on the weight and balance of the Parallel Electric-Gas Architecture with Synergistic Utilization Scheme (PEGASUS) concept. Because electrified aircraft propulsion components can comprise a large part of an aircraft’s weight, their integration has a significant impact on the center of gravity location and the related stability characteristics of the aircraft. We developed an analysis framework that enabled estimating the weight and volume of electrified aircraft components, their contribution to the center of gravity location, and the stability and performance of the aircraft. Trades were performed on battery placement, wing attachment point, and electric motor power to determine their impact on figures of merit such as maximum takeoff weight and block fuel. We identified batteries, and to a lesser extent electric motors, as having a large impact on aircraft center of gravity and the required horizontal tail size for longitudinal static stability. Placing electric component weight as far forward as possible resulted in reductions in the horizontal tail size required to maintain static stability. Configurations output from this framework were also evaluated using a six-degree-of-freedom simulation to quantify dynamic stability characteristics. Although shifting weight forward reduced horizontal tail size, it negatively impacted dynamic stability. This study confirms that mass property modeling and dynamic simulation, which are usually limited in conceptual design, are important for electrified aircraft concepts.

electrified aircraft propulsion↗
DOE OSTI2021

BETO 2021 Peer Review - WBS 4.1.2.32: Bioeconomy Scenario Analysis

The Bioeconomy Scenario Analysis project uses systems thinking and analysis to assess current and/or prospective techno-economics, research and development, deployment strategies, policy, and market conditions and their impact on the potential development trajectories of the bioenergy industry over time. Results from this project include identification of opportunities and constraints to industrial development, quantification of multiple metrics (energy, economic, environmental) and informing researchers, decision makers, and industry of the steps needed for a sustainable, nationwide biofuels industry. Analyses from this project enable the creation of a bioenergy industry by (1) inciting policy-makers to explore scenarios for nationwide biofuels production, identifying policy actions consistent with pathways for growth; (2) improving industry’s understanding of industry growth potential under different technology and investment conditions, better targeting their development efforts; and (3) providing universities and other interested stakeholders with tools and analyses that can be adapted to meet research and teaching objectives, connecting students with careers that build the industry. One of the many modeling tools used in this project, the Biomass Scenario Model (BSM) is a publicly-available, unique, validated, state-of-the-art, award-winning, fourth-generation model of the domestic biofuels supply chain which explicitly focuses on how and under what conditions biofuel technologies might be deployed to contribute to the U.S. transportation energy sector. We use models like the BSM to examine the implications of policies and incentives as well as their potential side-effects. The BSM uses a system-dynamics simulation to model dynamic interactions and transitions across the supply chain; it tracks the deployment of biofuels given industrial learning and the reaction of the investment community in the context of land availability, projected oil markets, consumer demand for biofuels, and government policies over time. Under expected market conditions, analyses using the BSM suggest that the biofuels industry may require significant external actions in the early years to thrive. Interventions that accelerate the industrial learning process (e.g. operation of pre-commercial and commercial facilities) have been identified as having strong influence in starting the growth of a commercial biofuel industry. Policies which are coordinated across the whole supply chain in BSM foster the growth of the biofuels industry and production of tens of billions of gallons of biofuels may occur under sufficiently favorable conditions.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗