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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Mechanism of Nitrogenase H 2 Formation by Metal-Hydride Protonation Probed by Mediated Electrocatalysis and H/D Isotope Effects

Nitrogenase catalyzes the reduction of dinitrogen (N2) to ammonia (NH3) with obligatory reduction of protons (H+) to dihydrogen (H2) through a mechanism involving reductive elimination of two [Fe-H-Fe] bridging hydrides at its active site FeMo-cofactor. The overall rate-limiting step is associated with ATP-driven electron delivery from Fe protein, precluding isotope effect measurements on substrate reduction steps. Here, we use mediated bioelectrocatalysis to drive electron delivery to MoFe protein without Fe protein and ATP hydrolysis, thereby eliminating the normal rate-limiting step. The ratio of catalytic current in mixtures of H2O and D2O, the proton inventory, changes linearly with the D2O/H2O ratio, revealing that a single H/D is involved in the rate limiting step. Kinetic models, along with measurements that vary the electron/proton delivery rate and use different substrates, reveal that the rate-limiting step under these conditions is the H2 formation reaction. Altering the chemical environment around the active site FeMo-cofactor in the MoFe protein either by substituting nearby amino acids or transferring the isolated FeMo-cofactor into a different peptide matrix, changes the net isotope effect, but the proton inventory plot remains linear, consistent with an unchanging rate-limiting step. Density functional theory predicts a transition state for H2 formation where the proton from S-H+ moves to the hydride in Fe-H-, predicting the number and magnitude of the observed H/D isotope effect. This study not only reveals the mechanism of H2 formation, but also illustrates a strategy for mechanistic study that can be applied to other enzymes and to biomimetic complexes.

BINDING↗
DOE OSTI2024

Grad–Shafranov equilibria via data-free physics informed neural networks

A large number of magnetohydrodynamic (MHD) equilibrium calculations are often required for uncertainty quantification, optimization, and real-time diagnostic information, making MHD equilibrium codes vital to the field of plasma physics. In this paper, we explore a method for solving the Grad–Shafranov equation by using physics-informed neural networks (PINNs). For PINNs, we optimize neural networks by directly minimizing the residual of the partial differential equation as a loss function. We show that PINNs can accurately and effectively solve the Grad–Shafranov equation with several different boundary conditions, making it more flexible than traditional solvers. This method is flexible as it does not require any mesh and basis choice, thereby streamlining the computational process. We also explore the parameter space by varying the size of the model, the learning rate, and boundary conditions to map various tradeoffs such as between reconstruction error and computational speed. Additionally, we introduce a parameterized PINN framework, expanding the input space to include variables such as pressure, aspect ratio, elongation, and triangularity in order to handle a broader range of plasma scenarios within a single network. Parameterized PINNs could be used in future work to solve inverse problems such as shape optimization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Ab initio phonon thermal transport in monolayer InSe, GaSe, GaS, and alloys

We compare vibrational properties and phonon thermal conductivities (κ) of monolayer InSe, GaSe and GaS systems using density functional theory and Peierls-Boltzmann transport methods. In going from InSe to GaSe to GaS, system mass decreases giving both increasing acoustic phonon velocities and decreasing scattering of these heat-carrying modes with optic phonons, ultimately giving κInSe< κGaSe< κGaS. This behavior is demonstrated by correlating the scattering phase space limited by fundamental conservation conditions with mode scattering rates and phonon dispersions for each material. We also show that, unlike flat monolayer systems such as graphene, thermal transport is governed by in-plane vibrations in InSe, GaSe and GaS, similar to buckled monolayer materials such as silicene. Alloying of InSe, GaSe and GaS systems provides an effective method for modulating their κ through intrinsic vibrational modifications and phonon scattering from mass disorder giving reductions ~2-3.5 times. This disorder also suppresses phonon mean free paths in the alloy systems compared to those in their crystalline counterparts. This work provides fundamental insights of lattice thermal transport from basic vibrational properties for an interesting set of two-dimensional materials.

Pandey, Tribhuwan (ORCID:0000000203737716)↗
DOE OSTI2024

A Contextually Supervised Optimization-Based HVAC Load Disaggregation Methodology

This paper presents a novel contextually supervised optimization-based approach for disaggregating heating, ventilation, and air-conditioning (HVAC) loads using smart meter or Supervisory Control and Data Acquisition data. To disaggregate the load into HVAC loads, large and infrequently used loads (LIUL), and base loads, we formulate an optimization problem to minimize a set of five loss terms, consisting of the reconstruction errors of the overall load profile, the ramp rate losses, and three distinct loss functions linked with the HVAC load, base load, and LIUL, respectively. To enhance accuracy, we incorporate two forms of contextual information into the problem formulation. First, we utilize mutual information to estimate HVAC energy consumption. Second, we employ a base load dictionary to constrain HVAC load estimation errors. The obtained HVAC load profiles are fine-tuned by abnormal ramp detection followed by binary hypothesis testing. Here, the proposed method is developed and tested using sub-metered residential and commercial building data. Simulation results show that the proposed method outperforms existing methods across various data resolutions and load aggregation levels, showing excellent transferability and generalizability.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2015

Elevated carbon dioxide accelerates the spatial turnover of soil microbial communities

Although elevated CO 2 (eCO 2 ) significantly affects the -diversity, composition, function, interaction and dynamics of soil microbial communities at the local scale, little is known about eCO 2 impacts on the geographic distribution of micro-organisms regionally or globally. Here, we examined the -diversity of 110 soil microbial communities across six free air CO 2 enrichment (FACE) experimental sites using a high-throughput functional gene array. The -diversity of soil microbial communities was significantly (P<0.05) correlated with geographic distance under both CO 2 conditions, but declined significantly (P<0.05) faster at eCO 2 with a slope of -0.0250 than at ambient CO 2 (aCO 2 ) with a slope of -0.0231 although it varied within each individual site, indicating that the spatial turnover rate of soil microbial communities was accelerated under eCO 2 at a larger geographic scale (e.g. regionally). Both distance and soil properties significantly (P<0.05) contributed to the observed microbial -diversity. Furthermore, this study provides new hypotheses for further understanding their assembly mechanisms that may be especially important as global CO 2 continues to increase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

ANALYTIC H i-to-H{sub 2} PHOTODISSOCIATION TRANSITION PROFILES

We present a simple analytic procedure for generating atomic (H i) to molecular (H{sub 2}) density profiles for optically thick hydrogen gas clouds illuminated by far-ultraviolet radiation fields. Our procedure is based on the analytic theory for the structure of one-dimensional H i/H{sub 2} photon-dominated regions, presented by Sternberg et al. Depth-dependent atomic and molecular density fractions may be computed for arbitrary gas density, far-ultraviolet field intensity, and the metallicity-dependent H{sub 2} formation rate coefficient, and dust absorption cross section in the Lyman–Werner photodissociation band. We use our procedure to generate a set of H I-to-H{sub 2} transition profiles for a wide range of conditions, from the weak- to strong-field limits, and from super-solar down to low metallicities. We show that if presented as functions of dust optical depth, the H I and H{sub 2} density profiles depend primarily on the Sternberg “αG parameter” (dimensionless) that determines the dust optical depth associated with the total photodissociated H I column. We derive a universal analytic formula for the H I-to-H{sub 2} transition points as a function of just αG. Our formula will be useful for interpreting emission-line observations of H i/H{sub 2} interfaces, for estimating star formation thresholds, and for sub-grid components in hydrodynamics simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1975

Development of a high-resolution automatic digital (urine/electrolytes) flow volume and rate measurement system of miniature size

To aid in the quantitative analysis of man's physiological rhythms, a flowmeter to measure circadian patterns of electrolyte excretion during various environmental stresses was developed. One initial flowmeter was designed and fabricated, the sensor of which is the approximate size of a wristwatch. The detector section includes a special type of dielectric integrating type sensor which automatically controls, activates, and deactivates the flow sensor data output by determining the presence or absence of fluid flow in the system, including operation under zero-G conditions. The detector also provides qualitative data on the composition of the fluid. A compact electronic system was developed to indicate flow rate as well as total volume per release or the cumulative volume of several releases in digital/analog forms suitable for readout or telemetry. A suitable data readout instrument is also provided. Calibration and statistical analyses of the performance functions required of the flowmeter were also conducted.

Liu, F. F.↗
NASA NTRS1976

Functional polymeric microspheres based on 2-hydroxyethyl methacrylate for immunochemical studies

Co gamma irradiation of 2-hydroxyethyl methacrylate in the presence or in the absence of other acrylic monomers was found to constitute an effective technique for the synthesis of hydrophilic functional microspheres in the size range of approximately 0.3 to 3 microns in diameter. The effect of monomer concentration, steric stabilization, and electrostatic interaction on the particle size was investigated. Experimental conditions were determined to obtain desired particle sizes of relatively narrow distribution. It was shown that particles may be formed without intermediate micelles, i.e., by homogeneous nucleation, and the rate of particle formation is affected primarily by the rate of particle coalescence in the initial stages of the reaction. When covalently bound to antibodies these microspheres were successfully used to label murine and human lymphocytes.

Rembaum, A.↗
NASA NTRS1980

An economics systems analysis of land mobile radio telephone services

The economic interaction of the terrestrial and satellite systems is considered. Parametric equations are formulated to allow examination of necessary user thresholds and growth rates as a function of system costs. Conversely, first order allowable systems costs are found as a function of user thresholds and growth rates. Transitions between satellite and terrestrial service systems are examined. User growth rate density (user/year/sq km) is shown to be a key parameter in the analysis of systems compatibility. The concept of system design matching the price/demand curves is introduced and examples are given. The role of satellite systems is critically examined and the economic conditions necessary for the introduction of satellite service are identified.

Leroy, B. E.↗
NASA NTRS1990

Identification of aerodynamic models for maneuvering aircraft

Due to the requirement of increased performance and maneuverability, the flight envelope of a modern fighter is frequently extended to the high angle-of-attack regime. Vehicles maneuvering in this regime are subjected to nonlinear aerodynamic loads. The nonlinearities are due mainly to three-dimensional separated flow and concentrated vortex flow that occur at large angles of attack. Accurate prediction of these nonlinear airloads is of great importance in the analysis of a vehicle's flight motion and in the design of its flight control system. A satisfactory evaluation of the performance envelope of the aircraft may require a large number of coupled computations, one for each change in initial conditions. To avoid the disadvantage of solving the coupled flow-field equations and aircraft's motion equations, an alternate approach is to use a mathematical modeling to describe the steady and unsteady aerodynamics for the aircraft equations of motion. Aerodynamic forces and moments acting on a rapidly maneuvering aircraft are, in general, nonlinear functions of motion variables, their time rate of change, and the history of maneuvering. A numerical method was developed to analyze the nonlinear and time-dependent aerodynamic response to establish the generalized indicial function in terms of motion variables and their time rates of change.

Chin, Suei↗
NASA NTRS1990

Chaotic rhythms of a dripping faucet

An experiment was conducted which showed that a leaky faucet can offer valuable insights on predicting fluid flow. In this experiment, a flow control and drop detector were connected to the printer port of an IBM PC, which computed and saved the time intervals using a program for droptime compiled with Turbo C. It is noted that the time intervals change from periodic to doubly periodic as the flow rate is increased and then to various forms of chaos, interrupted by windows of periodicity. A number of two- and three-dimensional plots are displayed and discussed. Attention is focused on one of the simpler plots which is approximately parabolic, where each successive time interval is a quadratic function of the preceding interval, with a steepness which depends upon the flow rate. It is shown that a single past analog can predict a dripping faucet with reasonable accuracy 7-10 drops ahead. While such methods are more difficult to apply in higher-dimensional systems, this experiment aids in understanding how fluid flow may be predicted even under conditions of unstable flows caused by increase in velocity.

Cahalan, Robert F.↗
NASA NTRS1990

The G value in plasma and radiation chemistry

The application of the G-value concept to plasma chemistry is considered. A general formula which expresses the G value for a general reaction in terms of experimentally controllable parameters is derived by applying simple gas-dynamic theory to a plasma reactor with straight walls. The formula expresses the G value as a function of the electrical power absorbed, the fraction of molecules transformed, and the flow rate of the gas entering the reactor. The formula was applied to the ammonia plasma radio-frequency discharge data of d'Agostino et al. (1981); the results showed that the G(-NH3) value lies in the range of 6.0-20 molecules/100 eV, depending on the conditions. This similarity of the G(-NH3) value with Peterson's (1974) range 2.7-10 found for the gas-phase radiolysis of ammonia, suggests that there might be a common reaction mechanism initiated by inelastic electron-molecule collisions.

Baird, James K.↗
NASA NTRS1991

Laser induced spark ignition of methane-oxygen mixtures

The use of laser-induced spark ignition in liquid-propellant rocket engines is investigated by studying the ignition of mixtures of methane and oxygen. Specific attention is given to minimum ignition energy, spark efficiency, the effect of ignition energy on flame kernels, the effect of laser wavelength, and comparisons with electrode-spark ignition. A pulsed frequency-doubled Nd:YAG laser is tested at atmospheric pressure and 296 K under both laminar-premixed and turbulent-incompletely-mixed conditions. Laser sparks of 10 and 40 mJ and an electrode spark of 6 mJ are measured for flame-kernel radius as a function of time with pulsed laser shadowgraphy. Initially, the flame-kernel size is similar to those predicted by the Taylor spherical-blast-wave model, and subsequent growth is characterized by rapid acceleration. The growth rate is significantly affected by the effect of incomplete fuel-oxidizer mixing.

Lee, T. W.↗
NASA NTRS2008

WRATS Integrated Data Acquisition System

The Wing and Rotor Aeroelastic Test System (WRATS) data acquisition system (DAS) is a 64-channel data acquisition display and analysis system specifically designed for use with the WRATS 1/5-scale V-22 tiltrotor model of the Bell Osprey. It is the primary data acquisition system for experimental aeroelastic testing of the WRATS model for the purpose of characterizing the aeromechanical and aeroelastic stability of prototype tiltrotor configurations. The WRATS DAS was also used during aeroelastic testing of Bell Helicopter Textron s Quad-Tiltrotor (QTR) design concept, a test which received international attention. The LabVIEW-based design is portable and capable of powering and conditioning over 64 channels of dynamic data at sampling rates up to 1,000 Hz. The system includes a 60-second circular data archive, an integrated model swashplate excitation system, a moving block damping application for calculation of whirl flutter mode subcritical damping, a loads and safety monitor, a pilot-control console display, data analysis capabilities, and instrumentation calibration functions. Three networked computers running custom-designed LabVIEW software acquire data through National Instruments data acquisition hardware. The aeroelastic model (see figure) was tested with the DAS at two facilities at NASA Langley, the Transonic Dynamics Tunnel (TDT) and the Rotorcraft Hover Test Facility (RHTF). Because of the need for seamless transition between testing at these facilities, DAS is portable. The software is capable of harmonic analysis of periodic time history data, Fast Fourier Transform calculations, power spectral density calculations, and on-line calibration of test instrumentation. DAS has a circular buffer archive to ensure critical data is not lost in event of model failure/incident, as well as a sample-and-hold capability for phase-correct time history data.

Piatak, David J.↗
DOE OSTI2026

A Robust Methodology to Elucidate Kinetics of Room Temperature Electrochemical Propane Adsorption on Platinum

Electrocatalytic activation of alkanes can further decarbonize chemical manufacturing by leveraging affordable renewable electricity and readily available shale gas reserves in the United States. Earlier works have identified the unique role of Pt in adsorbing and activating alkanes, like propane, at room temperature in acidic, aqueous electrolytes, revealing spontaneous formation of deeply dehydrogenated propane-derived surface species with an intact C 3 - backbone. Although an adsorption mechanism was hypothesized, it has not been explicitly investigated to date, preventing the quantification of kinetic rate parameters. A robust methodology to investigate and benchmark propane adsorption kinetics on Pt is critical for the rational design of electrocatalysts that exhibit higher selectivity toward desired partially oxidized products. Herein, we analyze an oxidative current transience that appears during the adsorption of propane on Pt in aqueous electrochemical conditions and develop a methodology that elucidates the adsorption mechanism and enables quantification of rate parameters such as order dependences and apparent activation barriers. This method yields an expected first-order dependence with respect to propane concentration at low coverage and reveals a second-order dependence with respect to the concentration of surface active sites. Additionally, the apparent activation barrier for propane adsorption was calculated using an Arrhenius analysis of the current transience under temperature control. The experimentally measured activation barrier of 35 kJ mol –1 is in excellent agreement with the theoretical barrier calculated by density functional theory (DFT). The kinetic analysis was extended, via the use of transition state theory, to extract entropy and enthalpy of activation, yielding consistent results with the proposed two-step adsorption mechanism and DFT calculations. These results demonstrate reliable quantification of kinetic parameters for electrocatalytic activation of C–H bonds in alkanes that can be employed for rational catalyst development for a versatile range of electrocatalytic conditions.

alkane activation↗
DOE OSTI2015

CaCO 3 Crystallite Evolution during CaO Carbonation: Critical Crystallite Size and Rate Constant Measurement by In-Situ Synchrotron Radiation X-ray Powder Diffraction

In this work, the evolution of the CaCO 3 crystalline phase during the CaO–CO 2 reaction was investigated by means of in situ synchrotron radiation X-ray powder diffraction performed at the Advanced Photon Source (APS) facilities of the Argonne National Laboratory. CO 2 absorption experiments were carried out in a high temperature reaction capillary with a controlled atmosphere of pure carbon dioxide (CO 2 partial pressure of 1 bar) and in the temperature range between 450 and 750 °C, using CaO-based sorbents obtained by calcination of commercial calcium carbonate. The Rietveld refinement method was applied to estimate the average size of the CaCO 3 crystallites formed during a carbonation time of 20 min, as a function of the carbonation temperature and of the initial calcination conditions. Local maxima were observed in the CaCO 3 crystallite size versus time curves and were identified as the critical CaCO 3 crystallite sizes, marking the transition between the first fast carbonation stage and the second reaction stage controlled by product-layer diffusion. A relationship between this parameter and the reaction temperature, as well as with the initial (at the beginning of carbonation) CaO crystallite size, were found. The CaCO 3 critical crystallite sizes were used to estimate the active surface areas of the CaO sorbent particles where CaCO 3 crystals form and grow. Here, the computed active surface areas were utilized to calculate the kinetic parameters of the surface carbonation reaction: a reaction rate constant of 4.41 × 10 –4 mol/m 2 s, with zero-activation energy, was obtained.

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

A New Mechanistic Model of Nucleation Site Density

The two-fluid model, which is a macroscopic formulation of nucleate boiling systems, still makes use of experimental data or empirical correlations for closure models. The use of empirical correlations outside the range of conditions where they have been developed is questionable, which limits the application of the two-fluid model in the design of new boiling systems. This paper proposes a mechanistic model of nucleation site density, which, along with bubble departure frequency and bubble departure diameter, are key factors in the accurate prediction of evaporation heat flux and vapor generation rate on the heated surface in the two-fluid model formulation. Nucleation originates from cavities on boiling surface. Griffith and Wallis proposed that a nucleation site becomes active when vapor is entrapped inside the cavity and the mouth radius is larger than the minimum cavity size corresponding to the wall superheat. Yang and Kim obtained the probability density function of the cavity mouth radius and the half cone angle through a statistical treatment based on the measured cavities by a scanning electron microscope and a differential interference contrast microscope. Hibiki and Ishii modified the distribution profiles of the size and cone angle of cavities present on the heater surface and proposed a new model which is valid over rather wide range of flow conditions. The existing nucleation site density models are not physically consistent at onset of nucleation, where no boiling occurs even though the models predict a high nucleation site density. The new model developed in this paper took into account the non-uniform temperature in liquid near the wall, which allows one to physically impart the onset of nucleation into the nucleation site density model. The new model was parametrically tested and showed physical consistency at the region near onset of nucleate boiling. The new model was also validated against selected experimental data and good agreement was reached.

42 ENGINEERING↗
DOE OSTI2024

An innovative heterogeneous transfer learning framework to enhance the scalability of deep reinforcement learning controllers in buildings with integrated energy systems

Deep Reinforcement Learning (DRL)-based control shows enhanced performance in the management of integrated energy systems when compared with Rule-Based Controllers (RBCs), but it still lacks scalability and generalisation due to the necessity of using tailored models for the training process. Transfer Learning (TL) is a potential solution to address this limitation. However, existing TL applications in building control have been mostly tested among buildings with similar features, not addressing the need to scale up advanced control in real-world scenarios with diverse energy systems. This paper assesses the performance of an online heterogeneous TL strategy, comparing it with RBC and offline and online DRL controllers in a simulation setup using EnergyPlus and Python. The study tests the transfer in both transductive and inductive settings of a DRL policy designed to manage a chiller coupled with a Thermal Energy Storage (TES). The control policy is pre-trained on a source building and transferred to various target buildings characterised by an integrated energy system including photovoltaic and battery energy storage systems, different building envelope features, occupancy schedule and boundary conditions (e.g., weather and price signal). The TL approach incorporates model slicing, imitation learning and fine-tuning to handle diverse state spaces and reward functions between source and target buildings. Results show that the proposed methodology leads to a reduction of 10% in electricity cost and between 10% and 40% in the mean value of the daily average temperature violation rate compared to RBC and online DRL controllers. Moreover, online TL maximises self-sufficiency and self-consumption by 9% and 11% with respect to RBC. Conversely, online TL achieves worse performance compared to offline DRL in either transductive or inductive settings. However, offline Deep Reinforcement Learning (DRL) agents should be trained at least for 15 episodes to reach the same level of performance as the online TL. Therefore, the proposed online TL methodology is effective, completely model-free and it can be directly implemented in real buildings with satisfying performance.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗