Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Detailed balance”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Dynamics of face and annular seals with two-phase flow

A detailed study was made of face and annular seals under conditions where boiling, i.e., phase change of the leaking fluid, occurs within the seal. Many seals operate in this mode because of flashing due to pressure drop and/or heat input from frictional heating. Some of the distinctive behavior characteristics of two phase seals are discussed, particularly their axial stability. The main conclusions are that seals with two phase flow may be unstable if improperly balanced. Detailed theoretical analyses of low (laminar) and high (turbulent) leakage seals are presented along with computer codes, parametric studies, and in particular a simplified PC based code that allows for rapid performance prediction: calculations of stiffness coefficients, temperature and pressure distributions, and leakage rates for parallel and coned face seals. A simplified combined computer code for the performance prediction over the laminar and turbulent ranges of a two phase flow is described and documented. The analyses, results, and computer codes are summarized.

Hughes, William F.↗
DOE OSTI2026

CdTe Core: Final Technical Report (FTR)

CdTe is presently the cost-leading thin-film PV technology, directly competing with Si at scale, even when domestically manufactured. While an impressive technology, its efficiency remains much below the detailed balance limit with the largest cause due to its low photovoltage and fill factor. To realize gains, the carrier concentration, minority carrier lifetime, and interface recombination all need to be improved simultaneously over historic levels. Using a new defect chemistry (group V doping instead of copper) has been identified as a viable route using single crystal systems. This project focused on implementing this new defect chemistry in scalable, polycrystalline thin-film photovoltaic CdTe devices with tasks focusing improvements to the front interface, absorber, and rear interface as well as capability development & stakeholder engagement. The goal of the project was to establish a strategy using devices, test structures, detailed characterization, and modeling to quantify the sources of losses in state-of-the-art CdTe photovoltaic devices. Using this strategy and advanced synthesis, losses at the front interface, absorber, and rear interface were worked on in parallel. The final objective was to significantly improve the voltage deficit in CdTe devices to enable improvements in photovoltage and efficiency that can be implemented by industry in the near-term. Over the course of the project, the team developed new characterization techniques, analysis, and modeling which were then applied to state-of-the-art materials generated internally and collaboratively. In particular to enable rapid progress, NREL worked closely with First Solar where NREL grew complete devices as well as ones that interleaved process steps where First Solar had completed different steps such as absorber growth or absorber growth and activation using their baseline methods. Using detailed characterization and analysis including photoemission, photoluminescence, and scanning probe techniques enabled understanding of the loss pathways and area for improvements in our own and First Solar s materials. Ultimately, this contributed to the first series of new world record CdTe efficiencies since 2016, culminating in a 23.1% certified cell that was P-doped along with As-doped cells of similar performance. Internally, NREL improved the statistical variation in baseline As-doped devices and improved average photovoltage by over 100 mV. This was done through an improvement in absorber quality, changed front interface, and improved back contact. In addition to materially improving the fabrication processes at NREL, characterization, analysis, and modeling were developed and disseminated. NREL also played a pivotal role in community building over the course of this project working closely with the Cadmium Telluride Accelerator Consortium. NREL worked in a series of collaborations with academic and industry partners, leveraging knowledge and innovations from this project, as well as helped organize a series of workshops to ensure rapid progress in the field. Working closely with the academic community has led to a dissemination of knowledge; working with First Solar as increased US competitiveness First Solar expanded domestic production to ~10 GW and opened new facilities.

14 SOLAR ENERGY↗
NASA NTRS2012

Co2(nu2)-o Quenching Rate Coefficient Derived from Coincidental SABER-TIMED and Fort Collins Lidar Observations of the Mesosphere and Lower Thermosphere

Among the processes governing the energy balance in the mesosphere and lower thermosphere (MLT), the quenching of CO2(nu2) vibrational levels by collisions with O atoms plays an important role. However, there is a factor of 3-4 discrepancy between the laboratory measurements of the CO2-O quenching rate coefficient, k(sub VT),and its value estimated from the atmospheric observations. In this study, we retrieve k(sub VT) in the altitude region85-105 km from the coincident SABER/TIMED and Fort Collins sodium lidar observations by minimizing the difference between measured and simulated broadband limb 15 micron radiation. The averaged k(sub VT) value obtained in this work is 6.5 +/- 1.5 X 10(exp -12) cubic cm/s that is close to other estimates of this coefficient from the atmospheric observations.However, the retrieved k(sub VT) also shows altitude dependence and varies from 5.5 1 +/-1 10(exp -12) cubic cm/s at 90 km to 7.9 +/- 1.2 10(exp -12) cubic cm/s at 105 km. Obtained results demonstrate the deficiency in current non-LTE modeling of the atmospheric 15 micron radiation, based on the application of the CO2-O quenching and excitation rates, which are linked by the detailed balance relation. We discuss the possible model improvements, among them accounting for the interaction of the non-thermal oxygen atoms with CO2 molecules.

SABER/TIMED↗
DOE OSTI2026

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Coupling to rotational manifolds to improve gas-phase pump–probe spectroscopic models

The physical picture of gas-phase optical transitions is normally presented as an isolated two-level system balanced by upward and downward processes. Isolated models assume a phenomenological treatment of collisional dephasing but do not strictly account for collisional population exchange with the rotational baths. While this assumption is valid under low-intensity conditions, where excitation is rate-limiting, isolated models can deviate from Beer’s Law at sufficient pressures and monochromatic intensities when both collisional broadening and power broadening are comparable to (or greater than) lifetime broadening, which are not uncommon conditions for cavity enhanced spectroscopies in the mid-IR spectral range. Although this problem has been addressed by rate-equation models for linear absorption measurements, a general treatment for multi-level quantum mechanical models suitable for non-linear absorption measurements (two-photon/two-color/pump–probe) is lacking. Isolated models require physical parameter inputs that disagree with expected values by at least an order of magnitude. These non-physical models undermine the ability to predict non-linear signal strengths under untested conditions and thereby limit the potential to optimize the sensitivity of non-linear spectroscopies and to expand their analytical applications (e.g., new analytes and/or buffer gases, changes in cavity free-spectral-range, changes in intracavity powers or wavelengths, and accurate investigation of physical phenomena). In this study, we derive bath-coupled models for gaseous pump–probe spectroscopy by application of the quantum Lindblad equation and detailed balance. Bath-coupled models are shown to fit data consistently across variations in intensity and agree with all physically expected values.

Cavity ring-down spectroscopy↗
NASA NTRS1989

Dynamics of face and annular seals with two-phase flow

A detailed study was made of face and annular seals under conditions where boiling, i.e., phase change of the leaking fluid, occurs within the seal. Many seals operate in this mode because of flashing due to pressure drop and/or heat input from frictional heating. High pressure, water pumps, industrial chemical pumps, and cryogenic pumps are mentioned as a few of many applications. The initial motivation was the LOX-GOX seals for the space shuttle main engine, but the study was expanded to include any face or annular seal where boiling occurs. Some of the distinctive behavior characteristics of two-phase seals were discussed, particularly their axial stability. While two-phase seals probably exhibit instability to disturbances of other degrees of freedom such as wobble, etc., under certain conditions, such analyses are too complex to be treated at present. Since an all liquid seal (with parallel faces) has a neutral axial stiffness curve, and is stabilized axially by convergent coning, other degrees of freedom stability analyses are necessary. However, the axial stability behavior of the two-phase seal is always a consideration no matter how well the seal is aligned and regardless of the speed. Hence, axial stability is thought of as the primary design consideration for two-phase seals and indeed the stability behavior under sub-cooling variations probably overshadows other concerns. The main thrust was the dynamic analysis of axial motion of two-phase face seals, principally the determination of axial stiffness, and the steady behavior of two-phase annular seals. The main conclusions are that seals with two-phase flow may be unstable if improperly balanced. Detailed theoretical analyses of low (laminar) and high (turbulent) leakage seals are presented along with computer codes, parametric studies, and in particular a simplified PC based code that allows for rapid performance prediction. A simplified combined computer code for the performance prediction over the laminar and turbulent ranges of a two-phase seal is described and documented. The analyses, results, and computer codes are summarized.

Hughes, William F.↗
DOE OSTI2025

Accelerating multilevel Markov Chain Monte Carlo using machine learning models

Here, this work presents an efficient approach for accelerating multilevel Markov Chain Monte Carlo (MCMC) sampling for large-scale problems using low-fidelity machine learning models. While conventional techniques for large-scale Bayesian inference often substitute computationally expensive high-fidelity models with machine learning models, thereby introducing approximation errors, our approach offers a computationally efficient alternative by augmenting high-fidelity models with low-fidelity ones within a hierarchical framework. The multilevel approach utilizes the low-fidelity machine learning model (MLM) for inexpensive evaluation of proposed samples thereby improving the acceptance of samples by the high-fidelity model. The hierarchy in our multilevel algorithm is derived from geometric multigrid hierarchy. We utilize an MLM to accelerate the coarse level sampling. Training machine learning model for the coarsest level significantly reduces the computational cost associated with generating training data and training the model. We present an MCMC algorithm to accelerate the coarsest level sampling using MLM and account for the approximation error introduced. We provide theoretical proofs of detailed balance and demonstrate that our multilevel approach constitutes a consistent MCMC algorithm. Additionally, we derive the expression for cost reduction due to machine learning model to facilitate cost analysis of the hierarchical sampling algorithm. Our technique is demonstrated on a standard benchmark inference problem in groundwater flow, where we estimate the probability density of a quantity of interest using a four-level MCMC algorithm. Our proposed algorithm accelerates multilevel sampling by a factor of two while achieving similar accuracy compared to sampling using the standard multilevel algorithm.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

15.3% AM1.5G Efficiency GaAs Solar Cells Fabricated via an Epitaxy-Free Process

Here, we report simple and potentially low-cost techniques for creating high-quality n-type gallium arsenide (GaAs) and GaAs p/n junctions and fabricate GaAs p/n junction solar cells. Detailed-balance modeling suggests that 20% AM1.5G efficiency p/n homojunction devices may be possible if the surface doping concentration can be limited to values less than ∼ 5 × 10 19 cm −3 . Our process exploits an open-tube, vapor-phase, deposition-free, zinc diffusion technique for forming p-type layers in melt-grown n-GaAs substrates that results in sheet resistances less than 1 kΩ/$\square$. In addition, we have improved the minority carrier diffusion lengths of melt-grown GaAs from less than one micron to over five microns using an open-tube, vacuum-free, annealing process which reduces the density of EL2 midgap defects. Finally, we have combined these advances to fabricate epitaxy-free, GaAs solar cells with a validated AM1.5G efficiency of 15.3%.

14 SOLAR ENERGY↗
NASA NTRS1974

Nonequilibrium boundary layer at a stagnation point for a hydrogen-helium stream over ablating graphite

The nonequilibrium axisymmetric stagnation point boundary layer over an ablating graphite surface is considered. The external stream is a high temperature mixture of hydrogen and helium. Variable thermodynamic and transport properties are assumed. Lennard-Jones potential model is used to calculate the transport coefficients of each species. Although the mixture rules for viscosity of the gas mixture are used, the weighting functions are more sophisticated than those commonly employed. For the conductivity of the mixture, generalized Wassiljewa coefficients are used. Seven species with 28 dissociation/recombination reactions are considered. Hansen's model for the dissociation rate constants is employed. The recombination rate constants are obtained by invoking detailed balance principles assisted by the JANAF thermodynamic data and the Hansen-Pearson thermodynamic data for C3.

Liu, T.-M.↗
NASA NTRS1974

Li production in alpha-alpha reactions

The cross section for Li-7 production in alpha-alpha reactions is shown to be increased by about a factor of 2 due to the excitation levels of Li-7 and Be-7 at 478 keV and 431 keV, respectively. The cross section for Li-6 production, however, remains the same as calculated on the basis of the detailed balance principle. The lines at 478 keV and 431 keV may link Li-7 production to feasible gamma-ray observations.

Kozlovsky, B.↗
NASA NTRS1975

Scattering of 4.5 eV electrons by ground /x 3 Sigma g minus/ state and metastable /a 1 Delta g/ oxygen molecules

The paper reports on differential and integral cross sections for scattering of 4.5 eV electrons by ground state (x 3 Sigma g minus) and metastable (a 1 Delta g) oxygen molecules in the -2.0 eV to plus 2.0 eV energy loss range. The cross section for the (a 1 Delta g to b 1 Sigma g plus) transition was found to be more than an order of magnitude larger than that of the excitation of the b state from the ground state. It was found that the principle of detailed balance can be applied to the rotationally unresolved inelastic and superelastic electronic transitions between the (x 3 Sigma g minus) and (a 1 Delta g) states, which indicates that for this transition one may neglect the very different rotational level structure of the two states in estimating superelastic cross section from inelastic data to an accuracy of about 15 per cent.

Hall, R. I.↗
NASA NTRS1979

Calculation of radiative properties of nonequilibrium hydrogen plasma

A computer program called NEQRAP is described that calculates the radiative properties of nonequilibrium ionized hydrogen. From the given electron temperature, electron density, and atom density values (which do not necessarily satisfy the equilibrium relationship) and intensities of incident radiation, the non-Boltzmann populations of electronic states are computed by solving the equation of quasi-steady-state population distribution. Emission and absorption coefficients are determined as functions of wavelength by invoking the principle of detailed balance between the upper and lower states of each radiative transition. Radiative transport through the medium is computed assuming a one-dimensional uniform slab. The rate of ionic reaction is also computed. When used on a sample case, the program shows that there is a large difference between the calculated intensities of radiation emitted by a bulk of equilibrium and nonequilibrium hydrogen. The accuracy of the program is estimated to be better than 10%.

Park, C.↗
NASA NTRS1980

An extended soft-cube model for the thermal accommodation of gas atoms on solid surfaces

A numerical soft cube model was developed for calculating thermal accommodation coefficients alpha and trapping fractions f sub t for the interaction of gases incident upon solid surfaces. A semiempirical correction factor c which allows the calculation of alpha and f sub t when the collision times are long compared to the surface oscillator period were introduced. The processes of trapping, evaporation, and detailed balancing were discussed. The numerical method was designed to treat economically and with moderate (+ or - 20 percent) accuracy the dependence of alpha and f sub t on finite and different surface and gas temperatures for a large number of gas/surface combinations. Comparison was made with experiments of rare gases on tungsten and on alkalis, as well as one astrophysical case of H2 on graphite. The dependence of alpha on the soft cube dimensionless parameters is presented graphically.

Burke, J. R.↗
NASA NTRS1981

Far-infrared observations of shocked CO in Orion

The J = 27-26 and J = 30-29 transitions of CO have been detected in the Orion molecular cloud. These detections, together with an improved measurement of the J = 21-20 transition, allow estimation of the temperature and density of the shocked material and the fractional abundance of CO. By solving the equations of detailed balance for J less than or equal to 50 and fitting the data to a two-component model consistent with earlier 2-micron and 12-micron H2 observations, it is shown that the hot (2000 K) component has a density of approximately 1.0 x 10 to the 6th/cu cm, while the cooler component lies in the range of 400-1000 K and is 2-5 times more dense. Approximately 25% of the carbon is in the form of CO. The spatial extent of the hot CO has also been examined by observing the J = 21-20 transition at a number of positions, and it is found to be distributed similarly to the H2 lines. In addition, a search for J = 21-20 and J = 22-21 CO emission from six other sources has resulted in 3-standard-deviation upper limits of a factor of 10 below the intensity of the Orion lines.

Storey, J. W. V.↗
NASA NTRS1981

Recombination coefficients for iron ions

Radiative recombination coefficients for all Fe ions are calculated by use of the Milne relation of detailed balance. Analytic fits are made to the dielectronic recombination rates computed by Jacobs (1977) and the Burgess general formula (1965). Higher level rates are treated hydrogenically by a quantum defect method based on the energies of the levels. Recombination coefficients for Fe I to Fe 26 are listed.

Woods, D. T.↗
NASA NTRS1984

The Solar Constant, Climate, and Some Tests of the Storage Hypothesis

Activity related modulation of the solar constant can have practical consequences for climate only if storage is involved, as opposed to a detailed balance between sunspot blocking and facular reemission. Four empirical tests are considered that might distinguish between these opposing interpretations: monochromatic measurements of positive and negative flux; comparison of modelled and measured irradiance variations; the interpretation of secular trends in irradiance data; and the direct test of an anticipated signal in climate records of surface air temperature. The yet unanswered question of the role of faculae as possible reemitters of blocked radiation precludes a definitive answer, although other tests suggest their role to be minor, and that storage and an 11 year modulation is implicated. A crucial test is the behavior of the secular trend in irradiance in the declining years of the present activity cycle.

Eddy, J. A.↗
NASA NTRS1985

Activated recombinative desorption: A potential component in mechanisms of spacecraft glow

The concept of activated recombination of atomic species on surfaces can explain the production of vibrationally and translationally excited desorbed molecular species. Equilibrium statistical mechanics predicts that the molecular quantum state distributions of desorbing molecules is a function of surface temperature only when the adsorption probability is unity and independent of initial collision conditions. In most cases, the adsorption probability is dependent upon initial conditions such as collision energy or internal quantum state distribution of impinging molecules. From detailed balance, such dynamical behavior is reflected in the internal quantum state distribution of the desorbing molecule. This concept, activated recombinative desorption, may offer a common thread in proposed mechanisms of spacecraft glow. Using molecular beam techniques and equipment available at Los Alamos, which includes a high translational energy 0-atom beam source, mass spectrometric detection of desorbed species, chemiluminescence/laser induced fluorescence detection of electronic and vibrationally excited reaction products, and Auger detection of surface adsorbed reaction products, a fundamental study of the gas surface chemistry underlying the glow process is proposed.

Cross, J. B.↗