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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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Cellulosic ethanol: status and innovation

Although the purchase price of cellulosic feedstocks is competitive with petroleum on an energy basis, the cost of lignocellulose conversion to ethanol using today’s technology is high. Cost reductions can be pursued via either in-paradigm or new-paradigm innovation. As an example of new-paradigm innovation, consolidated bioprocessing using thermophilic bacteria combined with milling during fermentation (cotreatment) is analyzed. Acknowledging the nascent state of this approach, our analysis indicates potential for radically improved cost competitiveness and feasibility at smaller scale compared to current technology, arising from (a) R&D-driven advances (consolidated bioprocessing with cotreatment in lieu of thermochemical pretreatment and added fungal cellulase), and (b) configurational changes (fuel pellet coproduction instead of electricity, gas boiler(s) in lieu of a solid fuel boiler).

Lynd, Lee R.↗
DOE OSTI2017

Efficient block preconditioned eigensolvers for linear response time-dependent density functional theory

We present two efficient iterative algorithms for solving the linear response eigen- value problem arising from the time dependent density functional theory. Although the matrix to be diagonalized is nonsymmetric, it has a special structure that can be exploited to save both memory and floating point operations. In particular, the nonsymmetric eigenvalue problem can be transformed into a product eigenvalue problem that is self-adjoint with respect to a K-inner product. This product eigenvalue problem can be solved efficiently by a modified Davidson algorithm and a modified locally optimal block preconditioned conjugate gradient (LOBPCG) algorithm that make use of the K-inner product. The solution of the product eigenvalue problem yields one component of the eigenvector associated with the original eigenvalue problem. However, the other component of the eigenvector can be easily recovered in a postprocessing procedure. Therefore, the algorithms we present here are more efficient than existing algorithms that try to approximate both components of the eigenvectors simultaneously. The efficiency of the new algorithms is demonstrated by numerical examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

An unstructured body-of-revolution electromagnetic particle-in-cell algorithm with radial perfectly matched layers and dual polarizations

A novel electromagnetic particle-in-cell algorithm has been developed for fully kinetic plasma simulations on unstructured (irregular) meshes in complex body-of-revolution geometries. The algorithm, implemented in the BORPIC++ code, utilizes a set of field scalings and a coordinate mapping, reducing the Maxwell field problem in a cylindrical system to a Cartesian finite element Maxwell solver in the meridian plane. The latter obviates the cylindrical coordinate singularity in the symmetry axis. The choice of an unstructured finite element discretization enhances the geometrical flexibility of the BORPIC++ solver compared to the more traditional finite difference solvers. Symmetries in Maxwell’s equations are explored to decompose the problem into two dual polarization states with isomorphic representations that enable code reuse. The particle-in-cell scatter and gather steps preserve charge conservation at the discrete level. Our previous algorithm (BORPIC+) discretized the E and B field components of TE Φ and TM Φ polarizations on the finite element (primal) mesh. Here, we employ a new field-update scheme. Using the same finite element (primal) mesh, this scheme advances two sets of field components independently: (1) E and B of TE Φ polarized fields, (E z , E ρ , B Φ ) and (2) D and H of TM Φ polarized fields, (D Φ , H z , H ρ ). Since these field updates are not explicitly coupled, the new field solver obviates the coordinate singularity, which otherwise arises at the cylindrical symmetric axis, ρ = 0 when defining the discrete Hodge matrices (generalized finite element mass matrices). Here, a cylindrical perfectly matched layer is implemented as a boundary condition in the radial direction to simulate open space problems, with periodic boundary conditions in the axial direction. We investigate effects of charged particles moving next to the cylindrical perfectly matched layer. We model azimuthal currents arising from rotational motion of charged rings, which produce TMΦ polarized fields. Several numerical examples are provided to illustrate the first application of the algorithm.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Estimating the price (in)elasticity of off-grid electricity demand

Community-scale power infrastructure may be the only electrification option for tens of millions households that remain out of reach from centralized power grids. The responsiveness of household electricity demand to price is a crucial design input for off-grid systems. While the price elasticity of electricity demand of grid-connected consumers has been abundantly studied, few studies focus on off-grid communities where substantial econometric challenges arise, including the absence of metered consumption data and electricity prices that are simultaneously determined by cost and demand considerations. This study attempts to address these challenges for the case of off-grid micro hydropower consumers. It makes two core contributions: First, we propose the surface area of the contributing hydrologic catchment as a new instrumental variable to estimate elasticity using a cross sectional dataset of existing micro hydropower infrastructure. Second, we provide a first price-elasticity estimate (-0.15) for off-grid electricity demand in Nepal. We surmise that the small (in absolute value) elasticity value found in this study arises from the low levels of consumption observed off-the-grid. We use a Monte Carlo analysis to show that failing to account for this disparity can lead to substantial financial losses caused by suboptimal power infrastructure design.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2012

Successful application of lead isotopes in source apportionment, legal proceedings, remediation and monitoring

In late 2006, the seaside community in Esperance Western Australia was alerted to thousands of native bird species dying. The source of the lead (Pb) was determined by Pb isotopes to derive from the handling of Pb carbonate concentrate through the Port, which began in July 2005. Concern was expressed for the impact of this on the community. Our objectives were to employ Pb isotope ratios to evaluate the source of Pb in environmental samples for use in legal proceedings, and for use in remediation and monitoring. Isotope measurements were undertaken of bird livers, plants, drinking water, soil, harbour sediments, air, bulk ceiling dust, gutter sludge, surface swabs and blood. The unique lead isotopic signature of the contaminating Pb carbonate enabled diagnostic apportionment of lead in samples. Apart from some soil and water samples, the proportion of contaminating Pb was >95% in the environmental samples. Lead isotopes were critical in resolving legal proceedings, are being used in the remediation of premises, were used in monitoring of workers involved in the decontamination of the storage facility, and monitoring transport of the concentrate through another port facility. Air samples show the continued presence of contaminant Pb, more than one year after shipping of concentrate ceased, probably arising from dust resuspension. Brief details of the comprehensive testing and cleanup of the Esperance community are provided along with the role of the Community. Lead isotopic analyses can provide significant benefits to regulatory agencies, interested parties, and the community where the signature is able to be characterised with a high degree of certainty. - Highlights: Black-Right-Pointing-Triangle Lead carbonate concentrate. Black-Right-Pointing-Triangle Successful use of Pb isotopes in identifying sources of Pb arising from transport and shipping. Black-Right-Pointing-Triangle Use of Pb isotopes in legal proceedings and their use in cleanup of residences. Black-Right-Pointing-Triangle Use of Pb isotopes in cleanup of a residual 9000 tonnes of Pb carbonate and in ongoing monitoring.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Spectroscopy and dynamics of the v = 1 levels derived from the OH(D) stretching modes in the I‾∙HDO complex using CW and time-resolved, resonant two-photon infrared excitation of the cryogenically cooled ions

The vibrational energy levels of the two isotopomers adopted by the I‾∙HDO ion-molecule complex occur such that the OH(D) stretching fundamentals span its dissociation energy, thus enabling a spectroscopic investigation of the dynamics displayed by a system prepared in the vicinity of the dissociation threshold. This regime is explored using infrared photoexcitation of the mass-selected complexes cooled in a cryogenic radiofrequency (Paul) ion trap. Survey spectra are obtained at modest resolution using two-color, IR-IR photodissociation with nanosecond lasers to establish the level structure and unimolecular decay dynamics of the v = 1 and 2 levels of the bound OH(D) oscillator. The v = 1 levels are prepared by fixed frequency excitation in the trap and the absorption spectra arising from this excited state are probed by photofragmentation of the complex with a second pulsed IR laser after a variable delay time (0 to 20 ms). The transitions to levels above the dissociation threshold for I‾ + HDO formation are observed to be sharp (~5 cm -1 FWHM). At low pressure, the bound OD (v = 1) population relaxes very slowly (~3 ms), consistent with resonant fluorescence in the IR. The collisional quenching rate constants of this level by the He buffer gas were estimated to be on the order 3 x 10 -12 cm 3 /s based on a crude Stern-Volmer analysis. Here, the rotational fine structure and linewidths (≲0.01 cm -1 FWHM) arising from transitions of the non-bonded OH stretch fundamental of the OD-bound isotopomer that lies just above the dissociation energy are determined using single photon photodissociation by excitation of the 10 K ions with a single-frequency, CW IR laser in the ion trap.

Cryogenic ion infrared spectroscopy↗
DOE OSTI2015

Combined Limb-Sparing Surgery and Radiation Therapy to Treat Sarcomas of the Hands and Feet: Long-Term Cancer Outcomes and Morbidity

Purpose: The purpose of this study was to investigate local control, survival outcomes, and complication rates of patients treated with limb-sparing surgery and radiation therapy (RT) for soft tissue sarcomas (STS) of the hands and feet. Methods and Materials: We reviewed the medical records of 85 consecutive patients treated for STS of the hands (n=38, 45%) and feet (n=47, 55%) between 1966 and 2012. The median age was 41 years (range, 10-82 years of age). Sixty-seven patients (79%) received postoperative RT after resection of their tumor (median dose, 60 Gy; range, 45-70 Gy). The remaining 18 patients (21%) were treated with preoperative RT followed by tumor resection (median dose, 50 Gy; range, 50-64 Gy). Results: Median follow-up was 140 months (range, 24-442 months). Five-year local control, overall survival, and disease-specific survival rates were 86%, 89%, and 89%, respectively. Positive or uncertain surgical margin status was the only factor adversely associated with local recurrence (19% vs 6% for negative margins, P=.046) but this lost significance on multivariate analysis when adjusting for RT dose ≥64 Gy. Of the 12 patients who had local relapses, 6 (50%) were salvaged, and only 2 of those required salvage amputation. Five patients had grade ≥3 late RT sequelae, with 2 patients (2%) having moderate limitations of limb function and 3 patients (4%) having severe limitations requiring procedures for skin ulceration. Conclusions: Limb-sparing surgery combined with RT provides excellent local control outcomes for sarcomas arising in the hands or feet. In patients who have local recurrence, salvage without amputation is possible. The excellent cancer control outcomes observed, considering the minimal impact on limb function, support use of combined modality, limb-sparing local therapy for STS arising in the hands or feet.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Assessment of Intrafraction Breathing Motion on Left Anterior Descending Artery Dose During Left-Sided Breast Radiation Therapy

Purpose: To use 4-dimensional computed tomography (4D-CT) imaging to predict the level of uncertainty in cardiac dose estimates of the left anterior descending artery that arises due to breathing motion during radiation therapy for left-sided breast cancer. Methods and Materials: The fast helical CT (FH-CT) and 4D-CT of 30 left-sided breast cancer patients were retrospectively analyzed. Treatment plans were created on the FH-CT. The original treatment plan was then superimposed onto all 10 phases of the 4D-CT to quantify the dosimetric impact of respiratory motion through 4D dose accumulation (4D-dose). Dose-volume histograms for the heart, left ventricle (LV), and left anterior descending (LAD) artery obtained from the FH-CT were compared with those obtained from the 4D-dose. Results: The 95% confidence interval of 4D-dose and FH-CT differences in mean dose estimates for the heart, LV, and LAD were ±0.5 Gy, ±1.0 Gy, and ±8.7 Gy, respectively. Conclusion: Fast helical CT is a good approximation for doses to the heart and LV; however, dose estimates for the LAD are susceptible to uncertainties that arise due to intrafraction breathing motion that cannot be ascertained without the additional information obtained from 4D-CT and dose accumulation. For future clinical studies, we suggest the use of 4D-CT–derived dose-volume histograms for estimating the dose to the LAD.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2023

Prediction and demonstration of periodic tensile cracking in rate-dependent porous cement

Periodic dilation bands are shown to occur when cylinder-shaped saturated cement specimens are subjected to rapid decompression, with the spacing between the bands scaling as a power law of the decompression time. This behavior is predicted by theory, which is specified to this scenario based on prior work that was more general and applied to compaction. Specifically, the formation of the bands is shown to coincide with periodicity that naturally arises in the effective stress when the material follows a Terzaghi-type consolidation law, although in reverse for dilation and with material deformation described by a rate-dependent viscoplastic law. When strain rate is proportional to effective stress to a power that is greater than one, periodic regions of tensile effective stress arise through the poromechanical fluid-solid coupling. The theoretically-predicted exponent of the resulting power-law relationship between dilation band spacing and unloading time successfully brackets the experimental results, for which it is observed that the exponent is slightly stronger than a square-root relationship (0.28 to 0.67) at testing temperatures of 20 °C and 90 °C. Further, these results demonstrate that rapid-depressurization leads to periodic fracturing that could, on the one hand, be detrimental to the isolation provided by cement used to seal wellbores in the petroleum industry. On the other hand, the dilation bands could also be favorable to production if generated in low-permeability reservoir rocks such as shales that are targeted for petroleum production or granites that are targeted for geothermal energy.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Complex-plane generalization of scalar Levin transforms: A robust, rapidly convergent method to compute potentials and fields in multi-layered media

We propose the complex-plane generalization of a powerful algebraic sequence acceleration algorithm, the method of weighted averages (MWA), to guarantee exponential-cum-algebraic convergence of Fourier and Fourier–Hankel (F–H) integral transforms. This “complex-plane” MWA, effected via a linear-path detour in the complex plane, results in rapid, absolute convergence of field and potential solutions in multi-layered environments regardless of the source-observer geometry and anisotropy/loss of the media present. In this work, we first introduce a new integration path used to evaluate the field contribution arising from the radiation spectra. Subsequently, we (1) exhibit the foundational relations behind the complex-plane extension to a general Levin-type sequence convergence accelerator, (2) specialize this analysis to one member of the Levin transform family (the MWA), (3) address and circumvent restrictions, arising for two-dimensional integrals associated with wave dynamics problems, through minimal complex-plane detour restrictions and a novel partition of the integration domain, (4) develop and compare two formulations based on standard/real-axis MWA variants, and (5) present validation results and convergence characteristics for one of these two formulations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A projected preconditioned conjugate gradient algorithm for computing many extreme eigenpairs of a Hermitian matrix

We present an iterative algorithm for computing an invariant subspace associated with the algebraically smallest eigenvalues of a large sparse or structured Hermitian matrix A. We are interested in the case in which the dimension of the invariant subspace is large (e.g., over several hundreds or thousands) even though it may still be small relative to the dimension of A. These problems arise from, for example, density functional theory (DFT) based electronic structure calculations for complex materials. The key feature of our algorithm is that it performs fewer Rayleigh–Ritz calculations compared to existing algorithms such as the locally optimal block preconditioned conjugate gradient or the Davidson algorithm. It is a block algorithm, and hence can take advantage of efficient BLAS3 operations and be implemented with multiple levels of concurrency. We discuss a number of practical issues that must be addressed in order to implement the algorithm efficiently on a high performance computer.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Optimization-based mesh correction with volume and convexity constraints

Here, we consider the problem of finding a mesh such that 1) it is the closest, with respect to a suitable metric, to a given source mesh having the same connectivity, and 2) the volumes of its cells match a set of prescribed positive values that are not necessarily equal to the cell volumes in the source mesh. Also, this volume correction problem arises in important simulation contexts, such as satisfying a discrete geometric conservation law and solving transport equations by incremental remapping or similar semi-Lagrangian transport schemes. In this paper we formulate volume correction as a constrained optimization problem in which the distance to the source mesh defines an optimization objective, while the prescribed cell volumes, mesh validity and/or cell convexity specify the constraints. We solve this problem numerically using a sequential quadratic programming (SQP) method whose performance scales with the mesh size. To achieve scalable performance we develop a specialized multigrid-based preconditioner for optimality systems that arise in the application of the SQP method to the volume correction problem. Numerical examples illustrate the importance of volume correction, and showcase the accuracy, robustness and scalability of our approach.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Stochastic Galerkin methods for the steady-state Navier–Stokes equations

We study the steady-state Navier–Stokes equations in the context of stochastic finite element discretizations. Specifically, we assume that the viscosity is a random field given in the form of a generalized polynomial chaos expansion. For the resulting stochastic problem, we formulate the model and linearization schemes using Picard and Newton iterations in the framework of the stochastic Galerkin method, and we explore properties of the resulting stochastic solutions. We also propose a preconditioner for solving the linear systems of equations arising at each step of the stochastic (Galerkin) nonlinear iteration and demonstrate its effectiveness for solving a set of benchmark problems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A stochastic asymptotic-preserving scheme for a kinetic-fluid model for disperse two-phase flows with uncertainty

In this paper we consider a kinetic-fluid model for disperse two-phase flows with uncertainty. We propose a stochastic asymptotic-preserving (s-AP) scheme in the generalized polynomial chaos stochastic Galerkin (gPC-sG) framework, which allows the efficient computation of the problem in both kinetic and hydrodynamic regimes. The s-AP property is proved by deriving the equilibrium of the gPC version of the Fokker–Planck operator. The coefficient matrices that arise in a Helmholtz equation and a Poisson equation, essential ingredients of the algorithms, are proved to be positive definite under reasonable and mild assumptions. The computation of the gPC version of a translation operator that arises in the inversion of the Fokker–Planck operator is accelerated by a spectrally accurate splitting method. Numerical examples illustrate the s-AP property and the efficiency of the gPC-sG method in various asymptotic regimes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

B-PINNs: Bayesian Physics-informal Neural Networks for Forward and Inverse PDE Problems with Noisy Data

We propose a Bayesian physics-informed neural network (B-PINN) to solve both forward and inverse nonlinear problems described by partial differential equations (PDEs) and noisy data. In this Bayesian framework, the Bayesian neural network (BNN) combined with a PINN for PDEs serves as the prior while the Hamiltonian Monte Carlo (HMC) or the variational inference (VI) could serve as an estimator of the posterior. B-PINNs make use of both physical laws and scattered noisy measurements to provide predictions and quantify the aleatoric uncertainty arising from the noisy data in the Bayesian framework. Compared with PINNs, in addition to uncertainty quantification, B-PINNs obtain more accurate predictions in scenarios with large noise due to their capability of avoiding overfitting. We conduct a systematic comparison between the two different approaches for the B-PINNs posterior estimation (i.e., HMC or VI), along with dropout used for quantifying uncertainty in deep neural networks. Our experiments show that HMC is more suitable than VI with mean field Gaussian approximation for the B-PINNs posterior estimation, while dropout employed in PINNs can hardly provide accurate predictions with reasonable uncertainty. Finally, we replace the BNN in the prior with a truncated Karhunen-Loève (KL) expansion combined with HMC or a deep normalizing flow (DNF) model as posterior estimators. The KL is as accurate as BNN and much faster but this framework cannot be easily extended to high-dimensional problems unlike the BNN based framework.

Non linear PDEs, Noisy data, Bysian physics inform↗
DOE OSTI2022

Code verification for practically singular equations

We report the method-of-moments implementation of the electric-field integral equation (EFIE) yields many code-verification challenges due to the various sources of numerical error and their possible interactions. Matters are further complicated by singular integrals, which arise from the presence of a Green's function. To address these singular integrals, an approach is presented in wherein both the solution and Green's function are manufactured. Because the arising equations are poorly conditioned, they are reformulated as a set of constraints for an optimization problem that selects the solution closest to the manufactured solution. In this paper, we demonstrate how, for such practically singular systems of equations, computing the truncation error by inserting the exact solution into the discretized equations cannot detect certain orders of coding errors. On the other hand, the discretization error from the optimal solution is a more sensitive metric that can detect orders less than those of the expected convergence rate.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A rigorous non-empirical theoretical analysis of the 2p XPS of NiO: Is it necessary to invoke nonlocal screening?

The role of ligand field effects and many-body effects arising from angular momentum coupling and shake effects for the XPS of NiO, as a representative transition metal oxide, have been investigated using rigorous, non-empirical wave functions for single site cluster models. Here it is shown that important features of the XPS arise from proper treatment of angular momentum coupling and it is unnecessary to invoke non-local screening to explain the experimental XPS. Contrary to the usual understanding, it is shown that inclusion of shake excitations in the many body wavefunctions is responsible for the high BE satellites that are observed. The contribution of covalent mixing of metal and ligand orbitals in the closed shells to screening of core-holes is demonstrated.

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

Magnetoelastic properties of multiferroic hexagonal ErMnO 3

Here, the strength and dynamics of magnetoelastic coupling through the paramagnetic (PM) – antiferromagnetic (AFM) – ferrimagnetic (FIM) transitions in multiferroic hexagonal ErMnO 3 have been investigated by Resonant Ultrasound Spectroscopy. Elastic stiffening by up to 2% below the PM – AFM transition at 80 K arises from biquadratic coupling between strain and the magnetic order parameter with relaxation times longer than ~10 -6 s for the response of spins to changes in strain. In contrast with YMnO 3 , the PM – AFM transition in ErMnO 3 is accompanied by a peak in acoustic loss immediately below the Néel point which is interpreted in terms of strain relaxation accompanying ordering of spins of Er 3+ at 4b sites. Changes in the magnetic ordering scheme at the AFM – FIM transition near 3 K are accompanied by elastic softening of ~0.03 %. During poling of the low temperature ferrimagnetic structure round magnetic hysteresis loops, small changes in elastic stiffness which arise due to the contribution of piezomagnetic and/or piezoelectric moduli are detected. Contributions of piezoelectric moduli to acoustic resonance frequencies also permit changes in the configuration of ferroelectric domains to be detected in response both to cycling through this transition and to application of a magnetic field. A peak in acoustic loss in the vicinity of 250 K is attributed to strain-mediated pinning/freezing of some aspect of the domain microstructure with an activation energy of ~0.25–0.3 eV. A return to the original elastic properties on heating to temperatures above ~250 K is interpreted in terms of backswitching of domains to the configuration they had at the start. These observations confirm the existence of subtle variations in magnetoelastic coupling behaviour relating to both the magnetic order parameters and magnetic domain structures.

36 MATERIALS SCIENCE↗