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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

A unified approach to the helioseismic forward and inverse problems of differential rotation

A general, degenerate perturbation theoretic treatment of the helioseismic forward and inverse problem for solar differential rotation is presented. For the forward problem, differential rotation is represented as the axisymmetric component of a general toroidal flow field using velocity spherical harmonics. This approach allows each degree of differential rotation to be estimated independently from all other degrees. In the inverse problem, the splitting caused by differential rotation is expressed as an expansion in a set of orthonormal polynomials that are intimately related to the solution of the forward problem. The combined use of vector spherical harmonics as basis functions for differential ratio and the Clebsch-Gordon coefficients to represent splitting provides a unified approach to the forward and inverse problems of differential rotation which greatly simplify inversion.

Ritzwoller, Michael H.↗
DOE OSTI2024

Two-loop master integrals for leading-color $$ pp\to t\overline{t}H $$ amplitudes with a light-quark loop

Abstract We compute the two-loop master integrals for leading-color QCD scattering amplitudes including a closed light-quark loop in$$ t\overline{t}H $$ t t ¯ H production at hadron colliders. Exploiting numerical evaluations in modular arithmetic, we construct a basis of master integrals satisfying a system of differential equations inϵ-factorized form. We present the analytic form of the differential equations in terms of a minimal set of differential one-forms. We explore properties of the function space of analytic solutions to the differential equations in terms of iterative integrals which can be exploited for studying the analytic form of related scattering amplitudes. Finally, we solve the differential equations using generalized series expansions to numerically evaluate the master integrals in physical phase space. As the first computation of a set of two-loop seven-scale master integrals, our results provide valuable input for analytic studies of scattering amplitudes in processes involving massive particles and a large number of kinematic scales.

Physics↗
DOE OSTI2023

Mef2c regulates bone mass through Sost -dependent and -independent mechanisms

We report Mef2c is a transcription factor that mediates key cellular behaviors that promote endochondral ossification and bone formation. Previously, Mef2c has been shown to regulate Sost transcription via its osteocyte-specific enhancer, ECR5, and conditional deletions of Mef2 cfl/fl with either Col1-Cre or Dmp1-Cre produced generalized high bone mass (HBM) consistent with Van Buchem Disease phenotypes. However, Sost -/- ; Mef2 cfl/fl ; Dmp1-Cre mice produced a significantly higher bone mass phenotype that Sost-/- alone suggesting that Mef2c modulates bone mass through additional mechanisms, independent of Sost. To identify new Mef2c transcriptional targets important in bone metabolism, we profiled gene expression by single-cell RNA sequencing in subpopulations of cells isolated from Mef2 cfl/fl ; Dmp1-Cre and Mef2 cfl/fl ; Bglap-Cre femurs, both strains exhibiting similar high bone mass phenotypes. However, we found Mef2cfl/fl; Bglap-Cre to also display a growth plate defect characterized by an expansion of several osteoprogenitor subpopulations. Differential gene expression analysis identified a total of 96 up- and 2434 down- regulated genes in Mef2 cfl/fl ; Bglap-Cre and 176 up- and 1041 down- regulated genes in Mef2 cfl/fl ; Dmp1-Cre bone cell subpopulations compared to wildtype mice. Mef2c deletion affected the transcriptomes across several cell types including mesenchymal progenitors (MP), osteoprogenitors (OSP), osteoblast (OB), and osteocyte (OCY) subpopulations. Several energy metabolism genes such as Uqcrb, Ndufv2, Ndufs3, Ndufa13, Ndufb9, Ndufb5, Cox6a1, Cox5a, Atp5o, Atp5g2, Atp5b, Atp5 were significantly down regulated in Mef2c-deficient OBs and OCYs, in both strains. Binding motif analysis of promoter regions of differentially expressed genes identified Mef2c binding in Bone Sialoprotein (BSP/Ibsp), a gene known to cause increased trabecular BV/TV in the femurs of Ibsp -/- mice. Immunohistochemical analysis confirmed the absence of Ibsp protein in OBs and OCYs. These findings suggests that the HBM in Sost -/- ; Mef2 cfl/fl ; Dmp1-Cre is caused by a multitude of transcriptional changes in genes that regulate bone formation, two of which are Sost and Ibsp.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Evaluating the benefits of kinetic Monte Carlo and microkinetic modeling for catalyst design studies in the presence of lateral interactions

Popular computational catalyst design strategies rely on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends. The main benefit of this approach is related to the inherent dimensionality reduction of the large material space to just a few catalyst descriptors. Conversely, it is well documented that a small set of descriptors is insufficient to capture the intricacies and complexities of a real catalytic system. The inclusion of coverage effects through lateral adsorbate-adsorbate interactions can narrow the gap between simplified descriptor predictions and real systems, but mean-field MKMs cannot properly account for local coverage effects. This shortcoming of the mean-field approximation can be rectified by switching to a lattice-based kinetic Monte Carlo (kMC) method using cluster expansion representation of adsorbate–adsorbate lateral interactions. Using the prototypical CO oxidation reaction as an example, we critically evaluate the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. Here, the mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, the MKM approach does provide a better entry point for computational catalyst design.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Unifying principles for catalytic hydrotreating processes (Final Technical Report)

This project builds on the hypothesis that the hydrotreating processes for the removal of oxygen and sulfur are fundamentally similar at the atomic-scale and existing knowledge from the treatment of petroleum derived feedstock can be leveraged for the design of novel catalysts for the upgrade of bio-oil. We tested this hypothesis by comparing computed potential energy diagrams for hydrodesulfurization (HDS) of thiophene over MoS 2 with hydrodeoxygenation (HDO) of furan over MoO 3 and concluded that certain aspects, such as catalyst promotion with transition metals, are valid strategies for both reactions. On the other hand, we also noticed significant differences in the mechanism for hydrogen (H 2 ) activation, which requires sites with metallic character. While MoS 2 is known to have metallic edge states that can catalyze H 2 dissociation, this elementary step is prohibitively slow on defect-free oxides. Only in the presence of vacancies or by creating metal/oxide interfaces can efficient H 2 activation sites during HDO be formed. The need for bifunctional catalyst when it comes to efficient and selective HDO or dehydrogenation reactions was further corroborated in joint experimental and theoretical studies of the Guerbet reaction for the coupling of biomass derived oxygenates over PdCu alloys, nitrate reduction over In-promoted Pd nanoparticles, and ethylene dehydroaromatization over Ga-exchanged ZSM-5 zeolites. All of these catalytic systems have in common that catalytic sites with distinct functional requirements are needed to create a working catalyst. Detailed computational studies were carried out for HDO of m -cresol and phenol on Ru-modified TiO 2 surfaces, which allowed us to attribute catalytic activity to the metal/oxide interface. A surprising finding was that heterolytic cleavage of the H-H bond across the Ru/TiO 2 interface was critically important, despite lower barriers for homolytic H 2 activation on Ru metal. The explanation lies in the high barriers for hydrogen spillover from Ru to TiO 2 , which becomes unnecessary in the heterolytic activation pathway. Moreover, we also reported that proton transfer steps between metal and oxide sites are mediated by weakly adsorbed surface water. During attempts to develop and validate a kinetic Monte Carlo (kMC) model for HDO reactions at the Ru/TiO 2 interface, it became clear that lateral interactions are paramount to describe realistic surface chemistry and without these interactions, the reduction and hydroxylation behavior from our simulations was inconsistent with reported experiments. To assess the importance of lateral interactions in popular computational catalyst design strategies relying on the identification of reactivity descriptors, which can be used along with Brønsted–Evans–Polanyi (BEP) and scaling relations as input to a microkinetic model (MKM) to make predictions for activity or selectivity trends, we compared predicted trends with those obtained from descriptor-based kMC models. We critically evaluated the benefits of kMC over MKM in terms of trend predictions and computational cost when using only a small set of input parameters. After confirming that in the absence of lateral interactions the kMC and MKM approaches yield identical trends and mechanistic information, we observed substantial differences between the two kinetic models when lateral interactions were introduced. The mean-field implementation applies coverage corrections directly to the descriptors, causing an artificial overprediction of the activity of strongly binding metals. In contrast, the cluster expansion in kMC implementation can differentiate among the highly active metals but it is very sensitive to the set of included interaction parameters. Considering that computational screening relies on a minimal set of descriptors, for which MKM makes reasonable trend predictions at a ca. three orders of magnitude lower computational cost than kMC, we concluded that the MKM approach does provide an overall better entry point for computational catalyst design. Overall, this project has led to 11 peer-reviewed publications, and their scientific is impact is well illustrated by their combined 702 citations.

08 HYDROGEN↗
DOE OSTI2023

Turboexpander for Direct Cooling in Hydrogen Vehicle Fueling Infrastructure

Hydrogen fuel cell electric vehicles (FCEVs) have been identified as one of a few options for zero carbon emissions transportation. A major advantage of FCEVs is that they can fuel quickly and follow a familiar fueling behavior to hydrocarbon-fueled vehicles. Whether light duty or heavy duty, the goal for a hydrogen dispenser is to fuel a vehicle in the same amount of time as the fossil fuel equivalent. When hydrogen is dispensed into the vehicle storage system, however, the temperature rises due to the Joule-Thomson effect and the heat of compression. Typically, vehicles store the compressed hydrogen in composite overwrapped pressure vessels that have a polymer liner with an operational temperature limit of 85°C. This temperature limit can be exceeded during fast fueling if hydrogen is not precooled. Precooling allows for a dispenser to fuel a vehicle at a faster flow rate by preventing the storage tank on the vehicle from overheating. Fueling protocols and requirements are presented in SAE J2601 Fueling Protocols for Light Duty Gaseous Hydrogen Surface Vehicles [1]. A heavy-duty equivalent is under development with similar requirements for precooling. Currently, conventional precooling for light-duty vehicle refueling uses a heat exchanger and chiller to cool the hydrogen gas to -40°C before entering the vehicle. The precooling system represents a significant part of the station capital and operating costs, so if the cost of the precooling system can be reduced by improving its efficiency, the overall station capital and operating cost can be reduced. In this project, National Renewable Energy Laboratory (NREL) and Sandia National Laboratories (SNL) researchers teamed up to investigate the turboexpander precooling application. A turboexpander is a device that places a turbine in a flow path where a pressure differential can be attained. This expansion device will extract work and lower the temperature of the fluid as the pressure reduces. While initial calculations based on established principles showed potential for a turboexpander to generate cooled gas, much work needs to be done to prove the concept. Turboexpanders typically work best under steady state conditions, while the dispenser is a very dynamic flow system. Dynamic turboexpander systems have been proven, such as a turbocharger on a gasoline vehicle. The inlet pressure at a dispenser is also much higher than any other known turboexpander system but should behave similarly to higher density fluids at lower pressures. Having both performed initial calculations, NREL and SNL researchers teamed up to investigate the turboexpander precooling application further. A project was soon built around the idea with SNL performing system modeling using previously proven capabilities and NREL performing hardware characterization with established station capabilities. Creare LLC was contracted as the turbomachinery expert to design and build the concept device. Part way through the project, however, contracting issues with the funding partner caused the project to terminate early before building and characterizing the concept device. While the project could not continue, many key findings were already learned. This paper is a summary of those findings.

08 HYDROGEN↗
DOE OSTI2024

A Portable Miniature Cryogenic Environment for In Situ Neutron Diffraction

Neutron diffraction instruments offer a platform for materials science and engineering studies at extended temperature ranges far from ambient. As one of the widely used neutron sample environment types, cryogenic furnaces are usually bulky and complex, and they may need hours of beamtime overhead for installation, configuration, cooling, and sample change, etc. To reduce the overhead time and expedite experiments at the state-of-the-art high-flux neutron source, we developed a low-cost, miniature, and easy-to-use cryogenic environment (77–473 K) for in situ neutron diffraction. A travel-size mug serves for the environment where the samples sit inside. Immediate cooling and an isothermal dwell at 77 K are realized on the sample by direct contact with liquid N 2 in the mug. The designed Al inserts serve as the holder of samples and heating elements, alleviate the thermal gradient, and clear neutron pathways. Both a single-sample continuous measurement and multi-sample high-throughput measurements are demonstrated in this environment. High-quality and refinable in situ neutron diffraction patterns are acquired on model materials. The results quantify the orthorhombic-to-cubic phase transformation process in LiMn 2 O 4 and differentiate the anisotropic lattice thermal expansions and bond length evolutions between rhombohedral perovskite oxides with composition variation.

47 OTHER INSTRUMENTATION↗
NASA NTRS1986

Delta excitations and shell-model information in heavy-ion, charge-exchange reactions

We calculate total cross sections for coherent pion production using localized plane-wave approximations for the shell-structure of valence nucleons that are excited to delta particles in the intermediate state in the (12C, 12B) and (12C, 12N) charge-exchange, heavy-ion reactions. We find comparable agreement to projectile downshift data for 12C(12C, 12B)12N. Then we improve the formalism by replacing the localized plane wave bound states with harmonic oscillator states which are imbedded in a multipole expansion approach and calculate pion differential cross sections to test for the sensitivity of the spectra to the single-particle mass parameter.

NASA Program Space Medicine↗
NASA NTRS1991

The symbolic computation of series solutions to ordinary differential equations using trees (extended abstract)

Algorithms previously developed by the author give formulas which can be used for the efficient symbolic computation of series expansions to solutions of nonlinear systems of ordinary differential equations. As a by product of this analysis, formulas are derived which relate to trees to the coefficients of the series expansions, similar to the work of Leroux and Viennot, and Lamnabhi, Leroux and Viennot.

Grossman, Robert↗
NASA NTRS1988

Three-layered models of Ganymede and Callisto - Compositions, structures, and aspects of evolution

The structural models presently defined for Ganymede and Callisto, which encompass a pure-ice upper layer, a mixed ice/rock lower mantle, and a rock core, incorporate three alternative rock component candidates representing various degrees of silicate hydration and oxidation. The three-layered model facilitates close study of the radius increase required for the internal differentiation of an ice-rock satellite; such expansion is determined to be most significant early in the process, and less so as differentiation approaches completion. The probability of postaccretional melting due to radiogenic heating is calculated.

Mueller, Steve↗
NASA NTRS1989

A hybrid-perturbation-Galerkin technique which combines multiple expansions

A two-step hybrid perturbation-Galerkin method for the solution of a variety of differential equations type problems is found to give better results when multiple perturbation expansions are employed. The method assumes that there is parameter in the problem formulation and that a perturbation method can be sued to construct one or more expansions in this perturbation coefficient functions multiplied by computed amplitudes. In step one, regular and/or singular perturbation methods are used to determine the perturbation coefficient functions. The results of step one are in the form of one or more expansions each expressed as a sum of perturbation coefficient functions multiplied by a priori known gauge functions. In step two the classical Bubnov-Galerkin method uses the perturbation coefficient functions computed in step one to determine a set of amplitudes which replace and improve upon the gauge functions. The hybrid method has the potential of overcoming some of the drawbacks of the perturbation and Galerkin methods as applied separately, while combining some of their better features. The proposed method is applied, with two perturbation expansions in each case, to a variety of model ordinary differential equations problems including: a family of linear two-boundary-value problems, a nonlinear two-point boundary-value problem, a quantum mechanical eigenvalue problem and a nonlinear free oscillation problem. The results obtained from the hybrid methods are compared with approximate solutions obtained by other methods, and the applicability of the hybrid method to broader problem areas is discussed.

Geer, James F.↗
NASA NTRS1990

A hybrid perturbation-Galerkin technique that combines multiple expansions

A two-step hybrid perturbation-Galerkin method for the solution of a variety of differential equations type problems is found to give better results when multiple perturbation expansions are employed. The method assumes that there is parameter in the problem formulation and that a perturbation method can be used to construct one or more expansions in this perturbation coefficient functions multiplied by computed amplitudes. In step one, regular and/or singular perturbation methods are used to determine the perturbation coefficient functions. The results of step one are in the form of one or more expansions each expressed as a sum of perturbation coefficient functions multiplied by a priori known gauge functions. In step two the classical Bubnov-Galerkin method uses the perturbation coefficient functions computed in step one to determine a set of amplitudes which replace and improve upon the gauge functions. The hybrid method has the potential of overcoming some of the drawbacks of the perturbation and Galerkin methods as applied separately, while combining some of their better features. The proposed method is applied, with two perturbation expansions in each case, to a variety of model ordinary differential equations problems including: a family of linear two-boundary-value problems, a nonlinear two-point boundary-value problem, a quantum mechanical eigenvalue problem and a nonlinear free oscillation problem. The results obtained from the hybrid methods are compared with approximate solutions obtained by other methods, and the applicability of the hybrid method to broader problem areas is discussed.

Geer, James F.↗
NASA NTRS1994

Ground-based studies of ionospheric convection associated with substorm expansion

The instantaneous patterns of electric fields and currents in the high-latitude ionosphere are deduced by combining satellite and radar measurements of the ionospheric drift velocity, along with ground-based magnetometer observations for October 25, 1981. The period under study was characterized by a relatively stable southward interplanetary magnetic field (IMF), so that the obtained electric field patterns do reflect, in general, the state of sustained and enhanced plasma convection in the magnetosphere. During one of the satellite passes, however, an intense westward electrojet caused by a substorm intruded into the satellite (DE2) and radar (Chatanika, Alaska) field of view in the premidnight sector, providing a unique opportunity to differentiate the enhanced convection and substorm expansion fields. The distributions of the calculated electric potential for the expansion and maximum phases of the substorm show the first clear evidence of the coexistence of two physically different systems in the global convection pattern. The changes in the convection pattern during the substorm indicate that the large-scale potential distributions are indeed of general two-cell patterns representing the southward IMF status, but the night-morning cell has two positive peaks, one in the midnight sector and the other in the late morning hours, corresponding to the substorm expansion and the convection enhancement, respectively.

Kamide, Y.↗
NASA NTRS1992

Comparison of level-1 and level-2 buckling and postbuckling solutions

The accuracy of the solutions obtained with the Level-1 computational modules of DISDECO (Delft Interactive Shell Design Code) are investigated by comparing them with solutions obtained with ANILISA, a Level-2 computational module. Whereas the Level-1 solutions are based on the use of trigonometric functions to represent the out-of-plane displacement W and involve Galerkin type approximations to reduce the governing partial differential equations to simple algebraic expressions, the Level-2 solutions employ a truncated Fourier expansion in the circumferential direction and solve the resulting ordinary differential equations forming a nonlinear eigenvalue problem by a Stodola like technique. This involves the numerical integration of the set of ordinary differential equations, which in turn makes it possible to satisfy the specified boundary conditions exactly. It is shown that in many applications the Level-1 predictions concerning the critical buckling load of the perfect structure and its imperfection sensitivity are quite accurate and reliable. For those cases where this is not true, it is shown how the pre and postprocessing facilities of DISDECO can be used efficiently to arrive at a reliable prediction. This involves always the use of the Level-2 computational module ANILISA with its rigorous prebuckling solution and its feature which makes it possible to satisfy the specified boundary conditions exactly.

Arbocz, J.↗
NASA NTRS2009

Recovering Aerodynamic Side Loads on Rocket Nozzles using Quasi-Static Strain-Gage Measurements

During over-expanded operation of rocket nozzles, which is defined to be when the exit pressure is greater than internal pressure over some part of the nozzle, the nozzle will experience a transverse forcing function due to the pressure differential across the nozzle wall. Over-expansion occurs during the nozzle start-up and shutdown transient, even in high-altitude engines, because most test facilities cannot completely reproduce the near-vacuum pressures at those altitudes. During this transient, the pressure differential moves axially down the nozzle as it becomes pressurized, but this differential is never perfectly symmetric circumferentially. The character of the forcing function is highly complex and defined by a series of restricted and free shock separations. The subject of this paper is the determination of the magnitude of this loading during sub-scale testing via measurement of the structural dynamic response of the nozzle and its support structure. An initial attempt at back-calculating this load using the inverse of the transfer function was performed, but this attempt was shown to be highly susceptible to numerical error. The final method chosen was to use statically calibrated strain data and to filter out the system fundamental frequency such that the measured response yields close to the correct dynamic loading function. This method was shown to capture 93% of the pressure spectral energy using controlled load shaker testing. This method is one of the only practical ways for the inverse determination of the forcing function for non-stationary excitations, and, to the authors' knowledge, has not been described in the literature to date.

Brown, Andrew↗
NASA NTRS1976

Stellar convection theory. I - The anelastic modal equations

Methods are developed for dealing with the various dynamical problems that arise because of convective zones in stars. A system of equations for stellar convection is derived from the full equations of compressible fluid dynamics with the aid of two major approximations. The first of these is the anelastic approximation, which involves both the filtering out of acoustic waves and a suitable linearization of the fluctuating thermodynamic variables. The second one approximates the horizontal structure of convection by expanding the motion in a set of horizontal cellular platforms and severely truncating the expansion. The resulting system of partial differential equations, referred to as the anelastic modal equations, is outlined along with suggested boundary conditions and techniques for solving the equations. Ways of assessing the overall validity of the present treatment are discussed.

Latour, J.↗
NASA NTRS1983

Elasticity solutions for a class of composite laminate problems with stress singularities

A study on the fundamental mechanics of fiber-reinforced composite laminates with stress singularities is presented. Based on the theory of anisotropic elasticity and Lekhnitskii's complex-variable stress potentials, a system of coupled governing partial differential equations are established. An eigenfunction expansion method is introduced to determine the orders of stress singularities in composite laminates with various geometric configurations and material systems. Complete elasticity solutions are obtained for this class of singular composite laminate mechanics problems. Homogeneous solutions in eigenfunction series and particular solutions in polynomials are presented for several cases of interest. Three examples are given to illustrate the method of approach and the basic nature of the singular laminate elasticity solutions. The first problem is the well-known laminate free-edge stress problem, which has a rather weak stress singularity. The second problem is the important composite delamination problem, which has a strong crack-tip stress singularity. The third problem is the commonly encountered bonded composite joints, which has a complex solution structure with moderate orders of stress singularities.

Wang, S. S.↗
NASA NTRS1994

An Efficient Spectral Method for Ordinary Differential Equations with Rational Function Coefficients

We present some relations that allow the efficient approximate inversion of linear differential operators with rational function coefficients. We employ expansions in terms of a large class of orthogonal polynomial families, including all the classical orthogonal polynomials. These families obey a simple three-term recurrence relation for differentiation, which implies that on an appropriately restricted domain the differentiation operator has a unique banded inverse. The inverse is an integration operator for the family, and it is simply the tridiagonal coefficient matrix for the recurrence. Since in these families convolution operators (i.e. matrix representations of multiplication by a function) are banded for polynomials, we are able to obtain a banded representation for linear differential operators with rational coefficients. This leads to a method of solution of initial or boundary value problems that, besides having an operation count that scales linearly with the order of truncation N, is computationally well conditioned. Among the applications considered is the use of rational maps for the resolution of sharp interior layers.

Coutsias, Evangelos A.↗