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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Minimum Hamiltonian Ascent Trajectory Evaluation (MASTRE) program (update to automatic flight trajectory design, performance prediction, and vehicle sizing for support of Shuttle and Shuttle derived vehicles) engineering manual

The Minimum Hamiltonian Ascent Trajectory Evaluation (MASTRE) program and its predecessors, the ROBOT and the RAGMOP programs, have had a long history of supporting MSFC in the simulation of space boosters for the purpose of performance evaluation. The ROBOT program was used in the simulation of the Saturn 1B and Saturn 5 vehicles in the 1960's and provided the first utilization of the minimum Hamiltonian (or min-H) methodology and the steepest ascent technique to solve the optimum trajectory problem. The advent of the Space Shuttle in the 1970's and its complex airplane design required a redesign of the trajectory simulation code since aerodynamic flight and controllability were required for proper simulation. The RAGMOP program was the first attempt to incorporate the complex equations of the Space Shuttle into an optimization tool by using an optimization method based on steepest ascent techniques (but without the min-H methodology). Development of the complex partial derivatives associated with the Space Shuttle configuration and using techniques from the RAGMOP program, the ROBOT program was redesigned to incorporate these additional complexities. This redesign created the MASTRE program, which was referred to as the Minimum Hamiltonian Ascent Shuttle TRajectory Evaluation program at that time. Unique to this program were first-stage (or booster) nonlinear aerodynamics, upper-stage linear aerodynamics, engine control via moment balance, liquid and solid thrust forces, variable liquid throttling to maintain constant acceleration limits, and a total upgrade of the equations used in the forward and backward integration segments of the program. This modification of the MASTRE code has been used to simulate the new space vehicles associated with the National Launch Systems (NLS). Although not as complicated as the Space Shuttle, the simulation and analysis of the NLS vehicles required additional modifications to the MASTRE program in the areas of providing additional flexibility in the use of the program, allowing additional optimization options, and providing special options for the NLS configuration.

Lyons, J. T.↗
DOE OSTI2015

Shock revival in core-collapse supernovae: A phase-diagram analysis

We examine the conditions for the revival of the stalled accretion shock in core-collapse supernovae, in the context of the neutrino heating mechanism. We combine one-dimensional simulations of the shock revival process with a derivation of a quasi-stationary approximation, which is both accurate and efficient in predicting the flow. In particular, this approach is used to explore how the evolution of the accretion shock depends on the shock radius, R{sub S}, and velocity, V{sub S} (in addition to other global properties of the system). We do so through a phase-space analysis of the shock acceleration, a{sub S}, in the R{sub S}--V{sub S} plane, shown to provide quantitative insights into the initiation and nature of runaway expansion. In the particular case of an initially stationary (V{sub S}=0, a{sub S}=0) profile, the prospects for an explosion can be assessed by the initial signs of the partial derivatives of the shock acceleration, in analogy to a linear damped/anti-damped oscillator. If ∂a{sub S}/∂R{sub S}<0 and ∂a{sub S}/∂V{sub S}>0, runaway will likely occur after several oscillations, while if ∂a{sub S}/∂R{sub S}>0, runaway expansion will commence in a non-oscillatory fashion. These two modes of runaway correspond to low and high mass accretion rates, respectively. We also use the quasi-stationary approximation to assess the advection-to-heating timescale ratio in the gain region, often used as an explosion proxy. Indeed, this ratio does tend to ∼1 in conjunction with runaway conditions, but neither this unit value nor the specific choice of the gain region as a point of reference appear to be unique in this regard.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1976

Optimal reusable-tug and expendable-kickstage trajectories for high-energy planetary missions including correction for nodal precession

Equations are derived by using branched trajectory optimization techniques and the maximum principle to maximize the payload capability of a reusable tug/expendable kickstage vehicle configuration for planetary missions. The two stages and the payload are launched into a low earth orbit by a single space shuttle. The analysis includes correction for precession of the orbit. This correction is done by the tug. The tug propels the payload and the kickstage to an energy beyond earth escape and returns within a specified time to the precessed orbit. After separating from the tug, the kickstage accelerates the payload to the required injection conditions. Planetary injection conditions are specified by the mission energy and a fixed declination and right ascension of the outgoing asymptote. The multipoint boundary value problem resulting from the analysis is solved by a Newton-Raphson iteration technique. Partial derivatives of the boundary conditions are obtained by perturbing the initial conditions one at a time, integrating the trajectory and adjoint equations, and observing the changes in boundary conditions. Maximum payload capability is derived for two typical mission energies. In addition, the variations of several mission and stage parameters are also examined.

Borsody, J.↗
DOE OSTI2015

NLTE and LTE Lick indices for red giants from [Fe/H] 0.0 TO −6.0 at SDSS and IDS spectral resolution

We investigate the dependence of the complete system of 22 Lick indices on overall metallicity scaled from solar abundances, [M/H], from the solar value, 0.0, down to the extremely metal-poor (XMP) value of −6.0, for late-type giant stars (MK luminosity class III, logg=2.0) of MK spectral class late-K to late-F (3750<T{sub eff}<6500 K) of the type that are detected as “fossils” of early galaxy formation in the Galactic halo and in extra-galactic structures. Our investigation is based on synthetic index values, I, derived from atmospheric models and synthetic spectra computed with PHOENIX in Local Thermodynamic Equilibrium (LTE) and Non-LTE (NLTE), where the synthetic spectra have been convolved to the spectral resolution, R, of both IDS and SDSS (and LAMOST) spectroscopy. We identify nine indices, that we designate “Lick-XMP,” that remain both detectable and significantly [M/H]-dependent down to [M/H] values of at least ∼−5.0, and down to [M/H] ∼ −6.0 in five cases, while also remaining well-behaved (single-valued as a function of [M/H] and positive in linear units). For these nine indices, we study the dependence of I on NLTE effects, and on spectral resolution. For our LTE I values for spectra of SDSS resolution, we present the fitted polynomial coefficients, C{sub n}, from multi-variate linear regression for I with terms up to third order in the independent variable pairs (T{sub eff}, [M/H] ) and (V−K, [M/H]), and compare them to the fitted C{sub n} values of Worthey et al. at IDS spectral resolution. For this fitted I data-set we present tables of LTE partial derivatives, ((∂I)/(∂T{sub eff}))|{sub [M/H]}, ((∂I)/(∂[M/H]))|{sub T{sub e{sub f{sub f}}}}, ((∂I)/(∂(V−K)))|{sub [M/H]}, and ((∂I)/(∂[M/H]))|{sub (V−K)}, that can be used to infer the relation between a given difference, ΔI, and a difference ΔT{sub eff} or Δ(V−K), or a difference Δ[M/H], while the other parameters are held fixed. For Fe-dominated Lick indices, the effect of NLTE is to generally weaken the value of I at any given T{sub eff} and [M/H] values. As an example of the impact on stellar parameter estimation, for late-type giants of inferred T{sub eff}≳4200 K, an Fe-dominated I value computed in LTE that is too strong might be compensated for by inferring a T{sub eff} value that is too large.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Nonlinear model predictive control for mode‐switching operation of reversible solid oxide cell systems

Abstract Solid oxide cells (SOCs) are a promising dual‐mode technology for the production of hydrogen through high‐temperature water electrolysis, and the generation of power through a fuel cell reaction that consumes hydrogen. Switching between these two modes as the price of electricity fluctuates requires reversible SOC operation and accurate tracking of hydrogen and power production set points. Moreover, a well‐functioning control system is important to avoid cell degradation during mode‐switching operation. In this article, we apply nonlinear model predictive control (NMPC) to an SOC module and supporting equipment and compare NMPC performance to classical proportional‐integral (PI) control strategies, while switching between the modes of hydrogen and power production. While both control methods provide similar performance across various metrics during mode switching, NMPC demonstrates a significant advantage in reducing cell thermal gradients and curvatures (mixed spatial‐temporal partial derivatives), thereby helping to mitigate long‐term degradation.

08 HYDROGEN↗
DOE OSTI2023

Sensitivity analysis of a layered piezoelectric system using ZFEM

The complex variable finite element method (ZFEM) is a numerical technique which aims to find the partial derivatives of the independent variables with respect to variation in dependent parameters declared in the physics. This is done by combining the complex Taylor series expansion within the weak formulation of the governing equation in a coupled system of linear equations forming a complex valued block matrix given by the Cauchy–Riemann matrix representation. In this work, two-dimensional linear first-order elements have been implemented in ZFEM to predict the design derivatives of the mechanical displacement field and the voltage potential field for a layered piezoelectric system in a steady-state study with Dirichlet boundary condition applied at the top and bottom edges of the geometry. This approach allows the standard FEM solution to quantify the sensitivity of the mechanical displacement and voltage potential fields with respect to small variations in the material properties through the information obtained from the computation of the derivatives. The domain is formed by a layered body with PZT-4 and PZT-5 stacked together. For result verification, the numerical solution obtained with ZFEM was compared to results from a commercial FEM package and the solution from the imaginary part was compared to the exact solution of a well-known benchmark problem. In conclusion, comparison of the results showed good agreement for both the real and imaginary parts of the solution and the largest sensitivities were found in PZT-5 specifically in C 13 , C 33 , and ε 33 .

42 ENGINEERING↗
DOE OSTI2025

Uncertainty Quantification Enabled by Automatic Differentiation for Hydrodynamic Simulation of Shock‐to‐Detonation Transition in High Explosives

Quantifying the effects of uncertainty in a reactive burn model on the run-to-detonation time in high explosives (HEs) provides a robust methodology for assessing the probability of an HE failing the IHE qualification standard. Moreover, uncertainty quantification helps evaluate whether the model calibration accurately represents data outside the calibration set. This study uses a specialized hydrodynamic simulation code for modeling detonation to determine the run-to-detonation time of the HE PBX 9502 for various impact velocities. To quickly approximate uncertainties in the model, a surrogate was constructed using a Taylor series expansion centered at the mean of the input parameters. To obtain the sensitivities required for constructing the Taylor series, HYP-percomplex Automatic Differentiation (HYPAD) was implemented. HYPAD is a methodology for infusing existing codes with automatic differentiation capabilities by augmenting variables with one or more imaginary units to compute step-size independent partial derivatives. These derivatives are accurate to machine precision with respect to the implemented numerical algorithm, meaning their accuracy reflects that of the underlying method (e.g., integration or discretization schemes). Using reduced order modeling techniques, the mean and standard deviation of the run-to-detonation time of a shock within PBX 9502 were computed for a number of initial impact velocities. A weighted least squares regression was then performed to obtain a best fit curve and prediction interval for the computed statistics. Historical data points from explosively driven wedge tests were utilized to validate the prediction interval, ensuring its reliability in predicting future outcomes. With this prediction interval and a known safety constraint curve, the most probable point of failure and the probability of failure for the HE PBX 9502 were determined.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A method of alternating characteristics with application to advection-dominated environmental systems

We present a numerical method for solving a class of systems of partial differential equations (PDEs) that arises in modeling environmental processes undergoing advection and biogeochemical reactions. The salient feature of these PDEs is that all partial derivatives appear in linear expressions. As a result, the system can be viewed as a set of ordinary differential equations (ODEs), albeit each one along a different characteristic. The method then consists of alternating between equations and integrating each one step-wise along its own characteristic, thus creating a customized grid on which solutions are computed. Since the solutions of such PDEs are generally smoother along their characteristics, the method offers the potential of using larger time steps while maintaining accuracy and reducing numerical dispersion. The advantages in efficiency and accuracy of the proposed method are demonstrated in two illustrative examples that simulate depth-resolved reactive transport and soil carbon cycling.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Effect of transition metal substitution on elastoplastic properties of LiMn 2 O 4 spinel

LiMn 2 O 4 (LMO) derivatives partially substituted with transition metals (e.g., Ni) have received attention for their higher energy density achieved at higher charge voltage than pure LMO, and may be attractive cathode candidates for emerging all solid state batteries. Accurate mechanical properties of these high voltage spinels are required for prediction of electrode and electrolyte fracture that may compromise battery lifetime and performance. In this work, we quantified the Young’s elastic modulus E and hardness H for LMO, LiMn 1.5 Ni 0.5 O 4 (LMNO), and LiMn 1.5 Ni 0.42 Fe 0.08 O 4 (LMNFO) spinel microparticles via instrumented grid nanoindentation. Elastic modulus E and hardness H increased by more than 40% (up to 145 and 11 GPa, respectively) as a result of Ni or Ni/Fe substitution; such substitution also reduces the lattice parameter and increases the oxidization state of Mn. In conclusion, these results demonstrate how changes in transition metal occupancy can significantly affect the mechanical properties of LMO spinel, and provide critical parameters for designing against fracture in all solid state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2018

An efficient cost reduction procedure for bounded-control LQR problems

A novel approach has been developed for approximating the solution to the constrained LQR problem, based on updating the final state and costate of a related regular problem, and on slightly shifting the switching times (the instants when the control meets the constraints). The main result is the expression of a suboptimal control in feedback form using the solution of some compatible Riccati equation. The gradient method is applied to reduce the cost via explicit algebraic formula for its partial derivatives with respect to the hidden final state/costate of the related regular problem and to the switching times. The numerical method is termed efficient because it does not involve integrations of states or cost trajectories, and reduces to its minimum the dimension of the unknown parameters at the final condition. All the relevant objects are calculated from a few auxiliary matrices, which are computed only once. The scheme is here applied to two case studies whose optimal solutions are known. The first example is a two-dimensional model of the ‘cheapest stop of a train’ problem. The second one refers to the temperature control of a metallic strip leaving a multi-stand rolling mill, a problem with a high-dimensional state.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Exact solution of the relativistic Dunkl oscillator in (2+1) dimensions

In this paper we study the (2+1)-dimensional Dirac–Dunkl oscillator coupled to an external magnetic field. Our Hamiltonian is obtained from the standard Dirac oscillator coupled to an external magnetic field by changing the partial derivatives by the Dunkl derivatives. We solve the Dunkl–Klein–Gordon-type equations in polar coordinates in a closed form. The angular part eigenfunctions are given in terms of the Jacobi–Dunkl polynomials and the radial functions in terms of the Laguerre functions. Also, we compute the energy spectrum of this problem and show that, in the non-relativistic limit, it properly reduces to the Hamiltonian of the two dimensional harmonic oscillator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Analysis and prediction of reaction kinetics using the degree of rate control

“Degree of rate control” (DRC) analysis provides a quantitative approach for analysing the kinetics of multi-step reaction mechanisms that has been widely applied to both heterogeneous and homogeneous catalysis research, as well as electrocatalysis. The DRC of any given transition state or intermediate is defined as a partial derivative such that it approximately equals the fractional increase in net rate to the product of interest per differential decrease in its standard-state free energy for that species (÷RT), holding constant the standard-state free energies of all other transition states and intermediates. Even very complex mechanisms usually have only a few species with non-zero DRCs and are thus the species whose interactions with the catalyst most strongly affect the net rate. These key DRC values thus offer a simple and intuitive route to optimize catalyst materials, especially with the assistance of computational methods like density functional theory (DFT). These high-DRC species are also the species whose energetics must be most accurately measured or calculated to achieve an accurate kinetic model for any reaction mechanism. In simple cases with a single “rate-determining step”, the DRC for its transition state (TS) is + 1. Catalyst-bound intermediates, on the other hand, often have negative DRCs equal to a small integer times their fractional occupancy of catalyst sites. The apparent activation energy equals a weighted average of the standard-state enthalpies (relative to reactants) of all the species (intermediates, transition states and products) in the reaction mechanism, each weighted by its DRC (+RT). It has been shown that the apparent transfer coefficient in electrocatalysis, an inverted form of the Tafel slope, is a weighted average of the number of electrons transferred to generate each intermediate or product species in the mechanism, weighted again by the DRC. Quantitative analysis of kinetic isotope effects (KIEs, or the ratio of net rates for different reactant isotopes) in complex mechanisms has shown that the logarithm of the KIE equals the weighted average over all species in the mechanism of the difference between the two isotopes in their standard-state free energies (÷RT), again weighted by the DRC. The reaction orders with respect to fluid-phase concentrations of reactants, products and intermediates have also been proven to be directly related to DRCs. Thus, there are numerous experimental observables which equate to short linear combinations of DRCs, so that combinations of experimental measurements might provide access to DRC values. Since its invention for transition states in 1994 and its generalization to include intermediates in 2009, the DRC has thus far mainly been calculated for microkinetic models based either entirely on DFT or on DFT with the key energies (i.e., those for high-DRC species) being fine-tuned to match experiments. The relationships summarized in this work provide new opportunities for using experiments earlier in the development and optimization of microkinetic models that require input from computational catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Computation of magnetic fields from field components on a plane grid

An algorithm is presented to calculate the field components of the magnetic field [B x (x, y, z), B y (x, y, z), B z (x, y, z)] at a point (x, y, z) in space, from the knowledge of the components [B x (x, y) = 0, z), B y (x, y = 0, z), B z (x, y = 0,z)] on a “reference plane”, which is normal to the y-axis at . The algorithm, which is a general one and is not restricted to fields with mid-plane symmetry is based on the Maclaurin series expansion of the magnetic field components at any point in space in terms of the distance (y) of the point from the reference plane. The coefficients of the Maclaurin series expansion are expressed in terms of the on-plane field components and their partial derivatives with respect to spatial coordinates (). The field components are usually generated from magnetic field measurements on a rectangular grid on the plane. This algorithm was employed in 1986 in the RAYTRACE computer code to help calculate the optical properties of magnets and of the Alternating Gradient Synchrotron (AGS) at the Brookhaven National Laboratory (BNL). Here, a general mathematical formulation of this algorithm based on the differential algebraic method was presented by Makino in 2011. This paper presents the step by step derivation of the algorithm and provides the necessary formulas to be introduced by the reader in any computer code which requires the field components generated by magnetic devices. In addition provides an example of the use of the algorithm and its limitations as applied to a Halbach type magnet with or without median plane symmetry.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Calibration of parallel bond parameters in bonded particle models via physics-informed adaptive moment optimisation

This study proposes an automated calibration procedure for bond parameters in bonded discrete element modelling. By exploring the underlying physical correlations between microscopic parameters of bonds and macroscopic strength parameters of the continuum to be modelled, the microscopic shear strength and tensile strength are identified as independent variables for calibration purpose. Then a physics-informed iterative scheme is proposed to automatically approximate the bond parameters by viewing the micro-macro relation as an implicitly defined mathematical mapping function. As a result of highly non-convex features of this implicit mapping, the adaptive moment estimation (Adam), which is especially suitable for problems with noisy gradients, is adopted as the basic iterative scheme, in conjunction with other numerical techniques to approximately evaluate the partial derivatives involved. The whole procedure offers a simple and effective framework for bond parameter calibration. Finally, a numerical example of SiC ceramic is provided for validation. By compared with some existing calibration methods, the proposed method shows significant advantages in terms of calibration efficiency and accuracy.

42 ENGINEERING↗
DOE OSTI2016

Continuous Structural Transition in Glass-Forming Molten Titanate BaTi 2 O 5

The structure of the model titanate glass former BaTi2O5 has been studied over a wide temperature (T) range in the molten, supercooled, and glassy states under conditions of aerodynamic levitation. Both high-energy X-ray diffraction and Ti K-edge X-ray absorption spectroscopy reveal a continuous structural transition involving reduction of the cation-oxygen (and oxygen-cation) average coordination numbers and bond lengths with increasing T. Ti-0 coordination in the moderately supercooled and equilibrium melt follows a linear trend n(Tio) = 5.4(1)- [3.5(7) x 10(-4)]T [K] (1300 <= T <= 1830 K, T-g = 960 K, T-m = 1660 K). Comparison to the melt-quenched glass implies an increase in partial derivative n(Tio)/partial derivative T at lower T, as T-g is approached from above. Both Ba-0 coordination and bond length also decrease at higher T, and the role of Ba addition is to reduce n(Tio) below its value in pure molten TiO2, which is related to the presence of density maxima in molten BaO-TiO2. Density measurements made by imaging of the levitated melt yielded rho(T) = 4.82(55)- 0.0004(3)T in units of K and g cm(-3). While BaTi2O5 glass likely consists of a fully connected Ti-0 network, free of nonbridging oxygen (NBO) [OTi1 and with at least 13(4)% [OTi3] triclusters, the 1835(40) K equilibrium melt contains at least 10(4)% NBO along with 90(4)% bridging oxygen [OTi2]. The results highlight the fact that glasses can be considered as structural analogues of melts only for those melts deeply supercooled into the glass transition region. The results imply possible fictive T dependence of titanate glass structure, suggesting applications as, e.g., laser written waveguides with large refractive indices and refractive index contrasts. The temperature-dependent structure further implies a super-Arrhenian melt viscosity with consequences for glass manufacture, titanate-rich slags produced in iron smelting, TiO2-bearing magmas, and by analogy silicate melts at high pressures, as found in planetary interiors.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Degrees of Rate Control at Non(pseudo)steady-State Conditions

The degrees of rate control enable identification of rate-controlling transition states and species during (pseudo-)steady-state reaction. We demonstrate a method for identifying rate-controlling transition states and species at non-(pseudo-)steady-state conditions through modification of the definitions for degrees of rate control and sensitivities by superimposing the condition that time constants of the analytical rate function are kept constant when taking the partial derivatives of rate with respect to the rate constants/free energies. In conclusion, the utility of transient degrees of rate control is demonstrated for catalytic reaction networks to rationalize features of the transient rate including extrema and discontinuities.

42 ENGINEERING↗
DOE OSTI2025

Analytical Identification Method of Generalized Short‐Circuit Ratio Using Phasor Measurement Units

This paper introduces a novel analytical approach for the identification of the admittance matrix and the generalized short-circuit ratio (gSCR) in power systems integrated with renewable energy sources. The proposed method leverages voltage and current measurements from phasor measurement units (PMUs) to construct a least squares objective function, which is then solved using matrix calculus and partial derivatives. Unlike conventional optimization algorithms, this approach provides an analytical solution that substantially reduces data requirements, enabling the efficient and accurate identification of the gSCR with smaller datasets. Additionally, its fixed computational complexity allows for real-time updates as new data are collected, ensuring continuous refinement of the system of equations and enabling rapid, precise gSCR calculations. The method also exhibits strong robustness against measurement noise, making it well-suited for practical applications in dynamic power systems. The combination of reduced data requirements, real-time adaptability, noise robustness and fixed computational load establishes this method as a highly efficient and reliable tool for real-time power system stability analysis. Case studies on an EPRI 36-bus system demonstrate the method's effectiveness, highlighting its accuracy in closely matching true gSCR values, even under diverse disturbances and noisy conditions.

Han, Zelei [Hohai University, Nanjing (China)] (OR↗