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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 433 records · Page 24

Indirect adaptive stabilization of a large, flexible, spinning spacering Simulation studies

A recently formulated approach to the adaptive control of distributed systems combines the simultaneous identification and control philosophy of indirect adaptive control with a modal expansion description of distributed systems. The regulation of a large, flexible, spinning spacering, one half of a dual momentum control device proposed for attitude control of large space systems, provides the example upon which the capabilities of such a synthesis method are tested via simulation.

Hamm, A. L.↗

Exploring Li-Air Batteries for High Specific Energy and High Power Applications: A Simulation Study

Commercialization of lithium-air batteries face many challenges, such as electrolyte decomposition, short cycle life, low energy efficiency, low power density, etc. However, commercialization of Li-air batteries for mass sensitive applications such as electric vehicles, portable power source, and drones is more challenging due to additional constraints of safety, electrolyte evaporation, high specific energy requirements, and reliable discharge times. In this presentation, we will present our finite element simulation results comparing Li-O2 and Li-air batteries using power density, energy density, specific power, and discharge times as metrics to evaluate different electrolytes and electrode geometry to reduce total mass and maximize discharge current. We use a finite element model and a discharge product model developed in which is based on porous electrode and concentrated electrolyte theories and the discharge product is modeled using quantum tunneling; for reaction kinetics and oxygen diffusion, an improved model was used. The electrolyte properties such as ion conductivity and ion diffusion were obtained from Molecular Dynamics (MD) simulations while the other parameters for the finite element model were calibrated to match experiments at high discharge current densities (>1.5 mA/cm2). The mass densities of different electrolytes were computed using MD simulations as well. For this presentation, we examine the practical electrochemical mass of a system at different current ratings, the sensitivity of mass to the use of ambient air as compared to pure oxygen as well as the electrolyte, which affects maximum current density and the total mass associated with the electrolyte (which includes the mass of additional components), and, the optimization of battery geometry for total discharge time, average discharge voltage, maximum discharge current, and minimum electrochemical mass.

Mehta, M.↗

Use of a Data-Linked Weather Information Display and Effects on Pilot Navigation Decision Making in a Piloted Simulation Study

This study provides recommendations to the FAA and to prospective manufacturers based on an exploration of the effects of data link weather displays upon pilot decision performance. An experiment was conducted with twenty-four current instrument rated pilots who were divided into two equal groups and presented with a challenging but realistic flight scenario involving weather containing significant embedded convective activity. All flights were flown in a full-mission simulation facility within instrument meteorological conditions. The inflight weather display depicted NexRad images, graphical METARs and textual METARs. The objective was to investigate the potential for misuse of a weather display, and incorporate recommendations for the design and use of these displays. The primary conclusion of the study found that the inflight weather display did not improve weather avoidance decision making. Some of the reasons to support this finding include: the pilot's inability to easily perceive their proximity to the storms, increased workload and difficulty in deciphering METAR textual data. The compelling nature of a graphical weather display caused many pilots to reduce their reliance on corroborating weather information from other sources. Minor changes to the weather display could improve the ability of a pilot to make better decisions on hazard avoidance.

Yuchnovicz, Daniel E.↗

A Detailed Vehicle Modeling & Simulation Study Quantifying Energy Consumption and Cost Reduction of Advanced Vehicle Technologies Through 2050

The U.S. Department of Energy (DOE) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) aim to develop sustainable, affordable, and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate vehicle-level fuel savings potential is critical for understanding DOE’s impact. In this work, we simulated technologies funded by VTO and HFTO for light duty vehicles. The simulations were performed across: (1) Multiple powertrain configurations (conventional, power-split, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles); (2) Vehicle classes (compact car, midsize car, small sport utility vehicle [SUV], midsize SUV, and pickup trucks); and (3) Fuels (gasoline, diesel, natural gas, hydrogen, and battery electricity). These various technologies are assessed for six different timeframes: laboratory years 2015 (reference), 2020, 2025, 2030, and 2045. A delay of five years is assumed between laboratory year and model year (the year the technology is introduced into production).

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Simulation study of the effects of polymer network dynamics and mesh confinement on the diffusion and structural relaxation of penetrants

The diffusion of small molecular penetrants through polymeric materials represents an important fundamental problem, relevant to the design of materials for applications such as coatings and membranes. Polymer networks hold promise in these applications because dramatic differences in molecular diffusion can result from subtle changes in the network structure. In this paper, we use molecular simulation to understand the role that cross-linked network polymers have in governing the molecular motion of penetrants. By considering the local, activated alpha relaxation time of the penetrant and its long-time diffusive dynamics, we can determine the relative importance of activated glassy dynamics on penetrants at the segmental scale vs entropic mesh confinement on penetrant diffusion. We vary several parameters, such as the cross-linking density, temperature, and penetrant size, to show that cross-links primarily affect molecular diffusion through the modification of the matrix glass transition, with local penetrant hopping at least partially coupled to the segmental relaxation of the polymer network. This coupling is very sensitive to the local activated segmental dynamics of the surrounding matrix, and we also show that penetrant transport is affected by dynamic heterogeneity at low temperatures. To contrast, only at high temperatures and for large penetrants or when the dynamic heterogeneity effect is weak, does the effect of mesh confinement become significant, even though penetrant diffusion more broadly empirically follows similar trends as established models of mesh confinement-based transport.

Chemistry↗

Solvent effects on extractant conformational energetics in liquid–liquid extraction: a simulation study of molecular solvents and ionic liquids

Extractant design in liquid–liquid extraction (LLE) is a research frontier of metal ion separations that typically focuses on the direct extractant–metal interactions. However, a more detailed understanding of energetic drivers of separations beyond primary metal coordination is often lacking, including the role of solvent in the extractant phase. In this work, we propose a new mechanism for enhancing metal-complexant energetics with nanostructured solvents. Using molecular dynamics simulations with umbrella sampling, we find that the organic solvent can reshape the energetics of the extractant's intramolecular conformational landscape. Here, we calculate free energy profiles of different conformations of a representative bidentate extractant, n-octyl(phenyl)-N,N-diisobutyl carbamoyl methyl phosphinoxide (CMPO), in four different solvents: dodecane, tributyl phosphate (TBP), and dry and wet ionic liquid (IL) 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([EMIM][Tf 2 N]). By promoting reorganization of the extractant molecule into its binding conformation, our findings reveal how particular solvents can ameliorate this unfavorable step of the metal separation process. In particular, the charge alternating nanodomains formed in ILs substantially reduce the free energy penalty associated with extractant reorganization. Importantly, using alchemical free energy calculations, we find that this stabilization persists even when we explicitly include the extracted cation. These findings provide insight into the energetic drivers of metal ion separations and potentially suggest a new approach to designing effective separations using a molecular-level understanding of solvent effects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A raingage, radar and satellite simulation study of the estimation of convective rainfall by area-time integrals

Correlations between area-averaged rainrates and the areal fraction of rainrates exceeding a preset threshold, F(T), are examined using data from a network of 22 raingages located within 120 km of the NOAA/Tropical Ocean-Global Atmosphere (TOGA) C-band meteorological radar at Darwin, Australia. The results show that the area averages of convective rainfall are highly correlated with the fraction F(T). To simulate the use of the relationship between area-averaged rainrates and F(T) to obtain space-time averaged rainrates from a satellite sensor, observations from the NOAA/TOGA radar observations are used to estimate F(T) using a reflectivity threshold. The use of area-time integral methods for inferring area-averaged rainrates from satellites is examined, noting the possible use of the methodology for the Tropical Rainfall Measuring Mission.

Short, David A.↗

On the Structural Transformation of Ni/BaH 2 During a N 2 -H 2 Chemical Looping Process for Ammonia Synthesis: A Joint In Situ Inelastic Neutron Scattering and First-Principles Simulation Study

The demand for decarbonizing the ammonia industry by using renewable energy has invoked increasing research interests into catalyst development for effective N 2 reduction under mild conditions. Hydride-based materials are among some of the emerging catalysts for ammonia synthesis at ambient pressure and low temperatures (< 673 K). A recent chemical looping process based on Ni/BaH 2 showed the most promise as it can realize ammonia production at a temperature as low as 373 K and under ambient pressure. However, the chemical transformation of the hydride catalyst at the molecular level remains unclear in this process. Here, we report detailed in situ neutron spectroscopy and diffraction investigations along with first-principles simulations on the structural transformation of Ni/BaH 2 during the nitridation and hydrogenation steps in the chemical looping process for ammonia synthesis. It was shown that a ball-milling process of the starting Ni/BaH 2 could significantly decrease the size of BaH 2 and increase the density of defects, thus potentially enhancing the reactivity of the hydride. The evolution from BaH 2 to barium imide (BaNH) was evidenced in the inelastic neutron scattering (INS) and neutron diffraction results during the N 2 reaction step. During the hydrogenation study, in addition to the recovery of BaH 2 , a possible intermediate species, N-deficient barium imide, was also detected. In comparing the N 2 and H 2 reaction steps, the neutron results indicate that the hydrogenation step appears more difficult than the nitridation step, confirming the facile N 2 fixation property of Ni/BaH 2 catalyst in ammonia synthesis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation Studies of Intra-Train, Bunch-by-Bunch Feedback Systems at the International Linear Collider

The International Linear Collider (ILC) is a proposed electron-positron collider targeting collision energies from 250 GeV to 1 TeV. With design luminosities of order 10³⁴ cm²s⁻¹, a beam-based, intra-train feedback system would be required near the Interaction Point (IP) to provide nanometre-level stabilisation of the beam overlap in the collisions. Here we present results from beam-tracking simulations of the 500 GeV ILC, including the impact of beam-trajectory imperfections on the luminosity, and the capability of the IP feedback system to compensate for them. Effects investigated include the position jitter introduced by the damping ring extraction kicker, short-range and long-range wakefields, and ground motion. The feedback system was shown to be able to correct for beam-beam offsets of up to 200 nm and stabilise the collision overlap to the nanometre level, within a few bunch crossings.

Ramjiawan, R. L.↗

Observations of the structure and vertical transport of the polar upper ionosphere with the EISCAT VHF radar. I - Is EISCAT able to determine O(+) and H(+) polar wind characteristic? A simulation study

A method presented by Wu et al. (1992) for computing the H(+) vertical velocity from the main ionospheric parameters measured by the EISCAT VHF radar is tested in a fully controlled sequence which consists of generating an ideal ionospheric model by solving the coupled continuity and momentum equations for a two-ion plasma (O(+) and H(+)). Synthetic autocorrelation functions are generated from this model with the radar characteristics and used as actual measurements to compute the H(+) vertical velocities. Results of these simulations are shown and discussed for three cases of typical and low SNR and for low and increased mixing ratios. In most cases general agreement is found between computed H(+) velocities and generic ones with the altitude range considered, i.e., 200-1000 km. The method is shown to be reliable.

Blelly, Pierre-Louis↗

In-Trail Procedure Air Traffic Control Procedures Validation Simulation Study

In August 2007, Airservices Australia (Airservices) and the United States National Aeronautics and Space Administration (NASA) conducted a validation experiment of the air traffic control (ATC) procedures associated with the Automatic Dependant Surveillance-Broadcast (ADS-B) In-Trail Procedure (ITP). ITP is an Airborne Traffic Situation Awareness (ATSA) application designed for near-term use in procedural airspace in which ADS-B data are used to facilitate climb and descent maneuvers. NASA and Airservices conducted the experiment in Airservices simulator in Melbourne, Australia. Twelve current operational air traffic controllers participated in the experiment, which identified aspects of the ITP that could be improved (mainly in the communication and controller approval process). Results showed that controllers viewed the ITP as valid and acceptable. This paper describes the experiment design and results.

Chartrand, Ryan C.↗

Elucidating the temperature and density dependence of silver chloride hydration numbers in high-temperature water vapor: A first-principles molecular simulation study

Hydration numbers of metal complexes in low-density aqueous solutions are required for developing geochemical models for ore-forming metals and for designing supercritical desalination processes. In this study, we investigate the temperature and density dependence of the hydration numbers of silver chloride at 623 K, 673 K, and 713 K and densities of 10–100 kg/m 3 . Experimental estimates of the hydration number in the literature for AgCl at these conditions are inconclusive and possibly contradictory as to the temperature and density dependence. First-principles molecular simulation presents an attractive alternative to experimental measurements. Specifically, recent work shows that machine-learning-accelerated nested Monte Carlo simulations provide reliable estimates for the hydration numbers of CuCl at 623 K from 10 to 100 kg/m 3 . Using the same technique, we find a monotonic temperature dependence, with the hydration number decreasing slightly with increasing temperature. In addition, the simulation-predicted hydration numbers steadily increase with increasing density. These temperature and density trends are in agreement with certain experimental data sets. Therefore, this work demonstrates how first-principles Monte Carlo simulations assist in resolving discrepancies between experimental data sets. Our simulation results also correctly predict that the hydration number, and thus also the solubility, of AgCl is lower than that of CuCl under the same conditions. Furthermore, the bond length and angle formed between the water complex and AgCl differ from those for CuCl, consistent with the lower solubility of AgCl.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Closed-Loop Simulation Study of the Ares I Upper Stage Thrust Vector Control Subsystem for Nominal and Failure Scenarios

As a replacement to the current Shuttle, the Ares I rocket and Orion crew module are currently under development by the National Aeronautics and Space Administration (NASA). This new launch vehicle is segmented into major elements, one of which is the Upper Stage (US). The US is further broken down into subsystems, one of which is the Thrust Vector Control (TVC) subsystem which gimbals the US rocket nozzle. Nominal and off-nominal simulations for the US TVC subsystem are needed in order to support the development of software used for control systems and diagnostics. In addition, a clear and complete understanding of the effect of off-nominal conditions on the vehicle flight dynamics is desired. To achieve these goals, a simulation of the US TVC subsystem combined with the Ares I vehicle as developed. This closed-loop dynamic model was created using Matlab s Simulink and a modified version of a vehicle simulation, MAVERIC, which is currently used in the Ares I project and was developed by the Marshall Space Flight Center (MSFC). For this report, the effects on the flight trajectory of the Ares I vehicle are investigated after failures are injected into the US TVC subsystem. The comparisons of the off-nominal conditions observed in the US TVC subsystem with those of the Ares I vehicle flight dynamics are of particular interest.

Chicatelli, Amy↗

An algorithm for retrieving water vapor profiles in clear and cloudy atmospheres from 183 GHz radiometric measurements - Simulation studies

The latent heat represented by atmospheric water vapor is extremely important to the energetics of the earth system. Future satellites (NOAA and DMSP) will carry microwave radiometers designed to measure the profile of water vapor globally. The problem of retrieving water vapor from the measurements is highly nonlinear even in clear atmospheres and the addition of clouds only makes it more so. In this paper, an algorithm with several novel features, which will retrieve water vapor profiles from microwave radiometric measurements even in the presence of clouds, is developed. Simulations with this algorithm show a vertical resolution on the order of 3 km and that clouds are well handled in many, but not all, circumstances. The most surprising result is that clouds can actually improve the vertical resolution of the retrieval.

Wilheit, Thomas T.↗

High-Fidelity Simulation Study of the Unsteady Flow Effects on High-Pressure Turbine Blade Performance

Abstract Unsteadiness, in the form of both broadband background disturbances and discrete coherent wakes, can have a strong effect on the performance of turbomachinery blades. The influence of the incoming flow has received much interest as it inevitably affects the blade boundary layers and develops as it passes through the machine. In the present work, we investigate the effect of unsteady flow on high-pressure turbines (HPTs), using high-fidelity datasets produced by wall resolved large-eddy simulation of an HPT stage. The effects of incident wakes from an upstream stator, compounded by the presence of freestream turbulence, on the downstream rotor are investigated. Based on analyzing cases with different turbulence intensities and length scales prescribed at the inlet, we show that changing the freestream turbulence characteristics has a direct effect on the unsteady behavior of the stator wakes. As a result, the performance of the rotor is also significantly affected. By detailing the influence of the wake–turbulence interaction, we aim to distinguish driving forces on rotor performance, be it changes in the incident wakes or direct influence from the freestream turbulence. Furthermore, the aerothermal behaviors of the rotor blades have been extensively investigated, showing that the blade boundary layers on the suction and pressure sides respond differently to external disturbances. The insights gained can provide designers with guidelines in understanding the unsteady flow effects of a given flow state, and how the unsteadiness present, either broadband or deterministic, will affect the performance of downstream blades.

Engineering↗

Processing behavior evolution of recycled polypropylene: An integrated experimental and Computer-Aided engineering simulation study

Polypropylene (PP) comprises 21% of global plastics production and 18% of plastics waste, yet less than 1% of solid-waste PP is recycled in the United States (U.S.), representing significant environmental and economic challenges. Mechanical recycling, the most prevalent recycling method, subject's materials to thermomechanical stresses, which typically degrade polymer properties, affecting the quality of polymer products. This study replicates the impact of mechanical recycling through multiple extrusion cycles to examine the effects on PP's processing behavior. Dynamic scanning calorimetry (DSC) measurements showed stable melting behavior across all processing conditions, while crystallization analysis exhibited consistent shifts in kinetic parameters. Rheological characterization demonstrated progressive viscosity reductions through successive cycles, particularly pronounced at elevated reprocessing temperatures. Here, the integration of this experimental data into injection molding simulations showed that recycled PP maintains viable processing characteristics. Our findings establish quantitative correlations between processing history and material behavior, enabling optimization of processing parameters directly rather than relying on trial-and-error approaches. While these results reflect idealized recycling conditions with minimal contamination, they provide a framework for understanding fundamental property evolution during mechanical recycling.

42 ENGINEERING↗