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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

The role of hydrogen as long-duration energy storage and as an international energy carrier for electricity sector decarbonization

With countries and economies around the globe increasingly relying on non-dispatchable variable renewable energy (VRE), the need for effective energy storage and international carriers of low-carbon energy has intensified. This study delves into hydrogen's prospective, multifaceted contribution to decarbonizing the electricity sector, with emphasis on its utilization as a scalable technology for long-duration energy storage and as an international energy carrier. Using Japan as a case study, based on its ambitious national hydrogen strategy and plans to import liquefied hydrogen as a low-carbon fuel source, we employ advanced models encompassing capacity expansion and hourly dispatch. We explore diverse policy scenarios to unravel the timing, quantity, and operational intricacies of hydrogen deployment within a power system. Our findings highlight the essential role of hydrogen in providing a reliable power supply by balancing mismatches in VRE generation and load over several weeks and months and reducing the costs of achieving a zero-emission power system. The study recommends prioritizing domestically produced hydrogen, leveraging renewables for cost reduction, and strategically employing imported hydrogen as a risk hedge against potential spikes in battery storage and renewable energy costs. Furthermore, the strategic incorporation of hydrogen mitigates system costs and enhances energy self-sufficiency, informing policy design and investment strategies aligned with the dynamic global energy landscape.

08 HYDROGEN↗
NASA NTRS1990

A comparison of internal energy calculation methods for diatomic molecules

Various methods of calculating the internal energy of diatomic molecules are studied. An accurate and efficient method for computing the eigenvalues of the vibrational Schroedinger equation for an arbitrary potential is developed. The method is based on a finite-element discretization using the cubic Lobatto element. A combination of spectrum slicing and the Laguerre algorithm is used to solve for the eigenvalues. A simple method to compute the quasi-bound states is presented. For N2 molecules, all vibrational-rotational states of eleven available electronic potentials are computed, and summed to obtain the exact internal energy function with temperature. The total computation required 314 seconds of CPU-time on NASA's Cray 2 computer. Various approximate models are discussed and compared with the exact numerical simulation. It is shown that the splitting of the macroscopic internal energy into separate electronic, rotational, and vibrational energies is not justified at high temperatures.

Liu, Yen↗
DOE OSTI2023

High-Precision Calculation of Nanoparticle (Nanocrystal) Potentials of Mean Force and Internal Energies

Thermodynamic stability assessment of nanocrystal systems requires precise free energy calculations. This study highlights the importance of meticulous control over various factors, including the thermostat, time step, potential cutoff, initial configuration, sampling method, and overall simulation duration. Free energy computations in dry (solvent-free) systems are on the order of several hundred $k_BT$ but can be obtained with consistent accuracy. However, calculation of internal energies becomes challenging, as they are typically much larger in magnitude than free energies and exhibit significant noise and reduced reliability. To address this limitation, we propose a new internal energy estimate that drastically reduces the noise. Here, we also present formulas that enable the optimization of the parameters of the harmonic bias potential for optimal convergence. Finally, we discuss the implications of these findings for the computation of free energies in nanocrystal clusters and superlattices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Internal energy balance and aerodynamic heating predictions for hypersonic turbulent boundary layers

The elemental equation governing heat transfer in aerodynamic flows is the internal energy equation. For a boundary layer flow, a double integration of the Reynolds-averaged form of this equation provides an expression of the wall heat flux in terms of the integrated effects, over the boundary layer, of various physical processes: turbulent dissipation, mean dissipation, turbulent heat flux, etc. Recently available direct numerical simulation data for a Mach 11 cold-wall turbulent boundary layer allows a comparison of the exact contributions of these terms in the energy equation to the wall heat flux with their counterparts modeled in the Reynolds-averaged Navier-Stokes (RANS) framework. Various approximations involved in RANS, both closure models as well as approximations involved in adapting incompressible RANS models to a compressible form, are assessed through examination of the internal energy balance. There are a number of potentially problematic assumptions and terms identified through this analysis. Here, the effect of compressibility corrections of the dilatational dissipation type is explored, as is the role of the modeled turbulent dissipation, in the context of wall heat flux predictions. The results indicate several potential avenues for RANS model improvement for hypersonic cold-wall boundary-layer flows.

42 ENGINEERING↗
DOE OSTI2020

Efficient and robust stability analysis in the internal energy, volume, and moles (UVN) space

Hydrodynamic simulation of fluids in vessels is often based on the internal energy (U), volume (V), and the number of moles of all components ( re N = N 1 , N 2 , ..., N n ) as the working variables to determine the thermodynamic state by finding the global maximum of entropy. The procedure of finding the equilibrium state may be divided into two steps: stability analysis and phase-split computations. Stability analysis is performed first, and the phase-split computation proceeds if the system is unstable. Most of the past work on UVN space has been based on phase-split computations, while the stability analysis is barely investigated. Furthermore, previous studies for the stability analysis use only Newton's method to solve the non-linear algebraic equations. We present an efficient and robust approach for stability analysis where UVN is specified. The successive substitution iteration (SSI) is used to provide good initial guesses for Newton's method. The proposed approach results in a reduced number of unknowns and does not require a large number of iterations to achieve convergence in Newton's method. Overall, our proposed formulation is compatible with different equations of state and is applicable to both pure component and multi-components. The robustness and efficiency of the algorithm for stability analysis are demonstrated in various examples.

02 PETROLEUM↗
NASA NTRS1988

Broad-wing molecular lines without internal energy sources

The discovery of broad CO wings in four high-latitude molecular clouds which do not have associated internal energy sources is reported. The velocity width of the wings is as much as five times greater than the width of the cloud cores. Neither visible stars brighter than the background population, optical nebulosity, nor IRAS point sources are found at the position of the wings, except for one case with an IRAS source 3 arcmin from the peak position of the wings. The possibility that the wings are the result of conductive interfaces resulting from cold molecular clouds in a hotter ambient medium is examined, and it is concluded that the expected column density of such gas is more than three orders of magnitude smaller than that observed.

Blitz, Leo↗
DOE OSTI2020

Efficient and robust phase-split computations in the internal energy, volume, and moles ( UVN ) space

Phase-split computations in an isolated system, which in general may be defined as one where the total internal energy (U), volume (V), and the number of moles (N = N 1 , N 2 ,..., N n ) of the components are fixed at some specified set of values, involves the determination of the temperature (T), pressure (P), plus the amount and composition of the various phases that constitute the system. A simpler, but analogous problem is one where T, P, and N are specified instead. In TPN space, one may first perform a stability analysis to determine whether the system is stable, meaning whether at equilibrium it will split up into multiple phases or remain in single phase. If the single-phase state is unstable, the stability analysis reliably provides a good set of initial guesses in the subsequent phase-split computations. In UVN space, however, we demonstrate that the stability analysis (which is the main subject of our earlier study [1]) may not in general provide good enough initial guesses; we offer alternative strategies for setting up good initial guesses. Furthermore, we show that a combination of successive substitution iteration (SSI) and Newton's method---two iterative methods that are prevalent in the literature in TPN space---facilitates a robust and efficient algorithm for phase-split computations in isolated systems. Finally, this combination has so far not been applied in UVN space.

02 PETROLEUM↗
DOE OSTI2024

International Energy Agency 22 MW Offshore Reference Wind Turbine

The presentation will be used in a public webinar to introduce the newly developed 22 megawatt offshore reference wind turbine designed within the International Energy Agency Wind Technology Commercialization Programme Task 55 Reference Wind Turbines and Plants. The turbine was designed collaboratively by two teams at the Denmark Technical University and at the National Renewable Energy Laboratory. Reference turbines serve an important purpose in the wind energy community, since they provide openly available data for models representative of current wind turbine technology, which can be used by practitioners for a variety of modeling purposes, ranging from aerodynamic, structural, and aeroelastic turbine modeling to wind farm flow modeling, across a range of fidelities. The IEA 22 RWT aims to model machines with projected installation in the 2025-2030 time frame. The turbine has a rotor diameter of 284 meters and a hub height of 170 meters. It is a class 1-B machine with a rotor specific power nearing 350 W m-2 and it is mounted on either a fixed-bottom offshore foundation or a semi-submersible floating platform.

17 WIND ENERGY↗
DOE OSTI2022

Inefficient intramolecular vibrational energy redistribution for the H + HO2 reaction and negative internal energy dependence for its rate constant

Quasiclassical trajectories (QCT) and newly constructed global potential energy surfaces are used to compute thermal and nonthermal rate constants for the H + HO 2 reaction. The thermal QCTs rate constants are up to 50% smaller than transition state theory (TST) rate constants based on the same level of electronic structure theory. This reduction is demonstrated to result from inefficient intramolecular vibrational energy redistribution (IVR) in the transient H 2 O 2 well, with a significant fraction of trajectories that reach the H 2 O 2 well promptly dissociating back to reactants instead of via the heavily statistically favored 2OH channel. The nonstatistical reduction factor, κ IVR , that quantifies this effect is shown to increase in importance with temperature, with κ IVR = 0.81 at 300 K and 0.47 at 2500 K. Finally, we show that inefficient IVR causes H + HO 2 rate constants mediated by H 2 O 2 to depend inversely on the initial vibrational excitation of HO 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

State-to-State Internal Energy Relaxation Following the Quantum-Kinetic Model in DSMC

A new model for chemical reactions, the Quantum-Kinetic (Q-K) model of Bird, has recently been introduced that does not depend on macroscopic rate equations or values of local flow field data. Subsequently, the Q-K model has been extended to include reactions involving charged species and electronic energy level transitions. Although this is a phenomenological model, it has been shown to accurately reproduce both equilibrium and non-equilibrium reaction rates. The usefulness of this model becomes clear as local flow conditions either exceed the conditions used to build previous models or when they depart from an equilibrium distribution. Presently, the applicability of the relaxation technique is investigated for the vibrational internal energy mode. The Forced Harmonic Oscillator (FHO) theory for vibrational energy level transitions is combined with the Q-K energy level transition model to accurately reproduce energy level transitions at a reduced computational cost compared to the older FHO models.

Liechty, Derek S.↗
NASA NTRS1980

Io - Observational constraints on internal energy and thermophysics of the surface

Infrared observations of the Io eclipse of April 12, 1980, in five broad bands from 3 to 30 microns define the thermal emission spectrum both during and after eclipse. A substantial fraction of the emitted radiation during eclipse arises from hot spots; the equivalent global average heat flow is 1.5 + or - 0.3 W/sq m, corresponding to an internal source of (6 + or - 1) x 10 to the 13th W. The hot spot spectra can be matched by components with color temperatures of 200-600 K covering 1-2% of the surface. Comparison with observations over the past eight years suggests that, while the flux at the hottest temperatures may be highly variable, there is no evidence for major changes in the total heat flow, which is emitted primarily in the spectral region 10-20 microns. The heating curves of the surface were observed at 10 and 20 microns; when corrected for the hot spot contribution they indicate a typical global thermal inertia for Io of 0.0002 + or - 0.0001 cal/sq cm sec(exp 1/2) K, similar to that of the other Galilean satellites.

Morrison, D.↗