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At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Harnessing Photoelectrochemistry for Wastewater Nitrate Treatment Coupled with Resource Recovery

Wastewater is a misplaced resource well suited to recover nutrients, value-added chemicals, energy, and clean water. A photoelectrochemical device is proposed to transform wastewater nitrates to ammonia and nitrous oxide, coupled with water oxidation. Numerical models were developed to quantify the dependence of process efficiencies and nitrogen-removal rates on light absorber band gaps, electrocatalytic kinetic parameters, competing oxygen reduction and hydrogen evolution reactions, and the reacting nitrate species concentrations that affect the mass-transfer limited current densities. With a single light-absorber and state-of-the-art catalysts, optimal solar-to-chemical efficiencies of 7% and 10% and nitrogen-removal rates of 260 and 395 gN m -2 day -1 are predicted for nitrate reduction to ammonia and nitrous oxide, respectively. The influence of competing reactions on the performance depends on the nitrate concentration and band gap of the light absorber modeled. Oxygen reduction is more dominant than hydrogen evolution to compete with the nitrate reduction reaction, but it is mass-transfer limited. Even with kinetic parameters that enhanced the driving forces for the competing reactions, the performance is only minimally affected by these reactions for optimally selected band gaps and nitrate concentrations larger than 100 mM. Here, theoretically predicted peak nitrogen removal rates and specific energy intensities are competitive with reported estimates for electrochemical and Sharon-Anammox processes for ammonia recovery and nitrogen removal, respectively. This result, together with the added benefit of harnessing sunlight to produce value-added products, indicates promise in the photoelectrochemical approach as a tertiary pathway to recover nutrients and energy from wastewater nitrates.

25 ENERGY STORAGE↗
DOE OSTI2022

Stress-constrained topology optimization of lattice-like structures using component-wise reduced order models

We report lattice-like structures can provide a combination of high stiffness with light weight that is useful in many applications, but a resolved finite element mesh of such structures results in a computationally expensive discretization. This computational expense may be particularly burdensome in many-query applications, such as optimization. We develop a stress-constrained topology optimization method for lattice-like structures that uses component-wise reduced order models as a cheap surrogate, providing accurate computation of stress fields while greatly reducing run time relative to a full order model. We demonstrate the ability of our method to produce large reductions in mass while respecting a constraint on the maximum stress in a pair of test problems. The ROM methodology provides a speedup of about 150x in forward solves compared to full order static condensation and provides a relative error of less than 5% in the relaxed stress.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Assessing China’s efforts to pursue the 1.5 degrees C warming limit

Given the increasing interest in keeping global warming below 1.5 ?, a key question is what this would mean for China’s emission pathway, energy restructuring and decarbonization. By conducting a multi-model study, we find that the 1.5 ?-consistent goal would require China to reduce its carbon emissions and energy consumption by over 90% and 39%, respectively, compared to the No Policy case. Negative emission technologies play an important role in achieving near-zero emissions, with captured carbon averagely accounting for 23% of the total reductions in 2050. Our multi-model comparisons reveal large differences in necessary emission reductions across sectors, while what’s consistent is that the power sector is required to achieve full decarbonization by 2050. The cross-model averages indicate that China’s accumulated policy costs may amount to 2.75-5.73% of its GDP by 2050, given the 1.5 ? warming limit.

1.5 degrees, China, Paris agreement, ENGAGE↗
NASA NTRS2011

A Model of Reduced Kinetics for Alkane Oxidation Using Constituents and Species for N-Heptane

The reduction of elementary or skeletal oxidation kinetics to a subgroup of tractable reactions for inclusion in turbulent combustion codes has been the subject of numerous studies. The skeletal mechanism is obtained from the elementary mechanism by removing from it reactions that are considered negligible for the intent of the specific study considered. As of now, there are many chemical reduction methodologies. A methodology for deriving a reduced kinetic mechanism for alkane oxidation is described and applied to n-heptane. The model is based on partitioning the species of the skeletal kinetic mechanism into lights, defined as those having a carbon number smaller than 3, and heavies, which are the complement of the species ensemble. For modeling purposes, the heavy species are mathematically decomposed into constituents, which are similar but not identical to groups in the group additivity theory. From analysis of the LLNL (Lawrence Livermore National Laboratory) skeletal mechanism in conjunction with CHEMKIN II, it is shown that a similarity variable can be formed such that the appropriately non-dimensionalized global constituent molar density exhibits a self-similar behavior over a very wide range of equivalence ratios, initial pressures and initial temperatures that is of interest for predicting n-heptane oxidation. Furthermore, the oxygen and water molar densities are shown to display a quasi-linear behavior with respect to the similarity variable. The light species ensemble is partitioned into quasi-steady and unsteady species. The reduced model is based on concepts consistent with those of Large Eddy Simulation (LES) in which functional forms are used to replace the small scales eliminated through filtering of the governing equations; in LES, these small scales are unimportant as far as the overwhelming part of dynamic energy is concerned. Here, the scales thought unimportant for recovering the thermodynamic energy are removed. The concept is tested by using tabular information from the LLNL skeletal mechanism in conjunction with CHEMKIN II utilized as surrogate ideal functions replacing the necessary functional forms. The test reveals that the similarity concept is indeed justified and that the combustion temperature is well predicted, but that the ignition time is over-predicted, a fact traced to neglecting a detailed description of the processes leading to the heavies chemical decomposition. To palliate this deficiency, functional modeling is incorporated into this conceptual reduction in addition to the modeling the evolution of the global constituent molar density, the enthalpy evolution of the heavies, the contribution to the reaction rate of the unsteady lights from other light species and from the heavies, the molar density evolution of oxygen and water, and the mole fractions of the quasisteady light species. The model is compact in that there are only nine species-related progress variables. Results are presented showing the performance of the model for predicting the temperature and species evolution. The model reproduces the ignition time over a wide range of equivalence ratios, initial pressure, and initial temperature.

Harstad, Kenneth G.↗
DOE OSTI2018

Pions as gluons in higher dimensions

We derive the nonlinear sigma model as a peculiar dimensional reduction of Yang-Mills theory. In this framework, pions are reformulated as higher-dimensional gluons arranged in a kinematic configuration that only probes cubic interactions. This procedure yields a purely cubic action for the nonlinear sigma model that exhibits a symmetry enforcing color-kinematics duality. Remarkably, the associated kinematic algebra originates directly from the Poincaré algebra in higher dimensions. Applying the same construction to gravity yields a new quartic action for Born-Infeld theory and, applied once more, a cubic action for the special Galileon theory. Since the nonlinear sigma model and special Galileon are subtly encoded in the cubic sectors of Yang-Mills theory and gravity, respectively, their double copy relationship is automatic.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Erratum to: Constraining couplings of top quarks to the Z boson in $ t\overline{t} $ + Z production at the LHC

We study top quark pair production in association with a Z boson at the Large Hadron Collider (LHC) and investigate the prospects of measuring the couplings of top quarks to the Z boson. To date these couplings have not been constrained in direct measurements. Such a determination will be possible for the first time at the LHC. Our calculation improves previous coupling studies through the inclusion of next-to-leading order (NLO) QCD corrections in production and decays of all unstable particles. We treat top quarks in the narrow-width approximation and retain all NLO spin correlations. To determine the sensitivity of a coupling measurement we perform a binned log-likelihood ratio test based on normalization and shape information of the angle between the leptons from the Z boson decay. The obtained limits account for statistical uncertainties as well as leading theoretical systematics from residual scale dependence and parton distribution functions. We use current CMS data to place the first direct constraints on the ttbZ couplings. We also consider the upcoming high-energy LHC run and find that with 300 inverse fb of data at an energy of 13 TeV the vector and axial ttbZ couplings can be constrained at the 95% confidence level to C_V=0.24^{+0.39}_{-0.85} and C_A=-0.60^{+0.14}_{-0.18}, where the central values are the Standard Model predictions. This is a reduction of uncertainties by 25% and 42%, respectively, compared to an analysis based on leading-order predictions. We also translate these results into limits on dimension-six operators contributing to the ttbZ interactions beyond the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Some topological states in one-dimensional cold atomic systems

Ultracold atoms trapped in optical lattices nowadays have been widely used to mimic various models from condensed-matter physics. Recently, many great experimental progresses have been achieved for producing artificial magnetic field and spin–orbit coupling in cold atomic systems, which turn these systems into a new platform for simulating topological states. In this paper, we give a review focusing on quantum simulation of topologically protected soliton modes and topological insulators in one-dimensional cold atomic system. Firstly, the recent achievements towards quantum simulation of one-dimensional models with topological non-trivial states are reviewed, including the celebrated Jackiw–Rebbi model and Su–Schrieffer–Heeger model. Then, we will introduce a dimensional reduction method for systematically constructing high dimensional topological states in lower dimensional models and review its applications on simulating two-dimensional topological insulators in one-dimensional optical superlattices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1999

Data Reduction Methods Applied to the Fastrac Engine

The Fastrac rocket engine is currently being developed for the X-34 technology demonstrator vehicle. The engine performance model must be calibrated to support accurate performance prediction. Data reduction is the process of estimating hardware characteristics from available test data, and is essential for effective performance model calibration and prediction. A new data reduction procedure was developed, implemented, and tested using data from Fastrac engine tests. The procedure selects hardware and test measurements to use in the reduction process based on examination of the model influence matrix condition number. Predicted hardware characteristics are recovered from the solution of a quadratic programming problem. Computational tests indicate that the new procedure provides a significant improvement in test data reduction capability. Enhancements include improved test data utilization and time history data reduction capability. The new method is generically applicable to other systems.

Santi, L. Michael↗
DOE OSTI2022

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

A modified many-body dissipative particle dynamics (mDPD) model is rigorously calibrated to achieve realistic fluid–fluid/solid interphase properties and applied for mesoscale flow simulations to elucidate the transport mechanisms of heptane liquid and water, respectively, through pore networks formed by packed silica nanoparticles with a uniform diameter of 30 nm. Two million CPU core hours were used to complete the simulation studies. Results show reduction of permeability by 54–64% in heptane flow and by 88–91% in water flow, respectively, compared to the Kozeny–Carman equation. In these nanopores, a large portion of the fluids are in the near-wall regions and thus not mobile due to the confinement effect, resulting in reduced hydraulic conductivity. Moreover, intense oscillations in the calculated flow velocities also indicate the confinement effect that contests the external driven force to flow. Here, the generic form of Darcy’s law is considered valid for flow through homogeneous nanopore networks, while permeability depends collectively on pore size and surface wettability. This fluid-permeability dependency is unique to flow in nanopores. In addition, potential dependence of permeability on pore connectivity is observed when the porosity remains the same in different core specimens.

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

Abrupt emissions reductions during COVID-19 contributed to record summer rainfall in China

Record rainfall and severe flooding struck eastern China in the summer of 2020. The extreme summer rainfall occurred during the COVID-19 pandemic, which started in China in early 2020 and spread rapidly across the globe. By disrupting human activities, substantial reductions in anthropogenic emissions of greenhouse gases and aerosols might have affected regional precipitation in many ways. Here, we investigate such connections and show that the abrupt emissions reductions during the pandemic strengthened the summer atmospheric convection over eastern China, resulting in a positive sea level pressure anomaly over northwestern Pacific Ocean. The latter enhanced moisture convergence to eastern China and further intensified rainfall in that region. Modeling experiments show that the reduction in aerosols had a stronger impact on precipitation than the decrease of greenhouse gases did. We conclude that through abrupt emissions reductions, the COVID-19 pandemic contributed importantly to the 2020 extreme summer rainfall in eastern China.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Major disruption of D" beneath Alaska

D'' represents one of the most dramatic thermal and compositional layers within our planet. In particular, global tomographic models display relatively fast patches at the base of the mantle along the circum-Pacific which are generally attributed to slab debris. Such distinct patches interact with the bridgmanite (Br) to post-bridgmanite (PBr) phase boundary to generate particularly strong heterogeneity at their edges. Most seismic observations for the D'' come from the lower mantle S wave triplication (Scd). Here, in this work, we exploit the USArray waveform data to examine one of these sharp transitions in structure beneath Alaska. From west to east beneath Alaska, we observed three different characteristics in D'': (1) the western region with a strong Scd, requiring a sharp δVs = 2.5% increase; (2) the middle region with no clear Scd phases, indicating a lack of D'' (or thin Br-PBr layer); and (3) the eastern region with strong Scd phase, requiring a gradient increase in δVs. To explain such strong lateral variation in the velocity structure, chemical variations must be involved. We suggest that the western region represents relatively normal mantle. In contrast, the eastern region is influenced by a relic slab that has subducted down to the lowermost mantle. In the middle region, we infer an upwelling structure that disrupts the Br-PBr phase boundary. Such an interpretation is based upon a distinct pattern of travel time delays, waveform distortions, and amplitude patterns that reveal a circular-shaped anomaly about 5° across which can be modeled synthetically as a plume-like structure rising about 400 km high with a shear velocity reduction of ~5%, similar to geodynamic modeling predictions of upwellings.

58 GEOSCIENCES↗
DOE OSTI2016

Modeling treatment couches in the Pinnacle treatment planning system: Especially important for arc therapy

This study is to demonstrate the importance and a method of properly modeling the treatment couch for dose calculation in patient treatment using arc therapy. The 2 treatment couch tops—Aktina AK550 and Elekta iBEAM evo—of Elekta LINACs were scanned using Philips Brilliance Big Bore CT Simulator. Various parts of the couch tops were contoured, and their densities were measured and recorded on the Pinnacle treatment planning system (TPS) using the established computed tomography density table. These contours were saved as organ models to be placed beneath the patient during planning. Relative attenuation measurements were performed following procedures outlined by TG-176 as well as absolute dose comparison of static fields of 10 × 10 cm{sup 2} that were delivered through the couch tops with that calculated in the TPS with the couch models. A total of 10 random arc therapy treatment plans (5 volumetric-modulated arc therapy [VMAT] and 5 stereotactic body radiation therapy [SBRT]), using 24 beams, were selected for this study. All selected plans were calculated with and without couch modeling. Each beam was evaluated using the Delta{sup 4} dosimetry system (Delta{sup 4}). The Student t-test was used to determine statistical significance. Independent reviews were exploited as per the Imaging and Radiation Oncology Core head and neck credentialing phantom. The selected plans were calculated on the actual patient anatomies with and without couch modeling to determine potential clinical effects. Large relative beam attenuations were noted dependent on which part of the couch top beams were passing through. Substantial improvements were also noted for static fields both calculated with the TPS and delivered physically when the couch models were included in the calculation. A statistically significant increase in agreement was noted for dose difference, distance to agreement, and γ-analysis with the Delta{sup 4} on VMAT and SBRT plans. A credentialing review showed improvement in treatment delivery after couch modeling with both thermoluminescent dosimeter doses and film analysis. Furthermore, analysis of treatment plans with and without using the couch model showed a statistically significant reduction in planning target volume coverage and increase in skin dose. In conclusion, ignoring the treatment couch, a common practice when generating a patient treatment plan, can overestimate the dose delivered especially for arc therapy. This work shows that explicitly modeling the couch during planning can meaningfully improve the agreement between calculated and measured dose distributions. Because of this project, we have implemented the couch models clinically across all treatment plans.

61 RADIATION PROTECTION AND DOSIMETRY↗
NASA NTRS1981

Recent advances in reduction methods for nonlinear problems

Status and some recent developments in the application of reduction methods to nonlinear structural mechanics problems are summarized. The aspects of reduction methods discussed herein include: (1) selection of basis vectors in nonlinear static and dynamic problems, (2) application of reduction methods in nonlinear static analysis of structures subjected to prescribed edge displacements, and (3) use of reduction methods in conjunction with mixed finite element models. Numerical examples are presented to demonstrate the effectiveness of reduction methods in nonlinear problems. Also, a number of research areas which have high potential for application of reduction methods are identified.

Noor, A. K.↗
NASA NTRS1990

Employment of CB models for non-linear dynamic analysis

The non-linear dynamic analysis of large structures is always very time, effort and CPU consuming. Whenever possible the reduction of the size of the mathematical model involved is of main importance to speed up the computational procedures. Such reduction can be performed for the part of the structure which perform linearly. Most of the time, the classical Guyan reduction process is used. For non-linear dynamic process where the non-linearity is present at interfaces between different structures, Craig-Bampton models can provide a very rich information, and allow easy selection of the relevant modes with respect to the phenomenon driving the non-linearity. The paper presents the employment of Craig-Bampton models combined with Newmark direct integration for solving non-linear friction problems appearing at the interface between the Hubble Space Telescope and its solar arrays during in-orbit maneuvers. Theory, implementation in the FEM code ASKA, and practical results are shown.

Klein, M. R. M.↗
DOE OSTI2021

Power System Network Reduction for Power Hardware-in-the-Loop Simulation

This paper proposes single-port equivalent and two-port equivalent network reduction methods to respectively reduce single-port and two-port areas in a large power network. Parameters of the reduced systems are rigorously derived, which guarantees that the electrical quantities at the port(s) remain unchanged over the reduction, including voltage magnitude and phase and active and reactive power injections into the area to be reduced. The proposed techniques are applied to reduce a practical Maui grid, where the total numbers of buses, lines and transformers are respectively reduced from 212, 106 and 108 to 45, 30 and 13. Dynamic behaviors between the full model and the reduced model are compared in detail to illustrate the efficacy and accuracy of the proposed network reduction.

model reduction↗
DOE OSTI2022

What Is the Right Level of Activation of a High-Spin {FeNO} 7 Complex to Enable Direct N–N Coupling? Mechanistic Insight into Flavodiiron NO Reductases

Flavodiiron nitric oxide reductases (FNORs), found in pathogenic bacteria, are capable of reducing nitric oxide (NO) to nitrous oxide (N 2 O) to detoxify NO released by the human immune system. Previously, we reported the first FNOR model system that mediates direct NO reduction (Dong, H. T.; et al. J. Am. Chem. Soc. 2018, 140, 13429-13440), but no intermediate of the reaction could be characterized. Here, we present a new set of model complexes that, depending on the ligand substitution, can either mediate direct NO reduction or stabilize a highly activated high-spin (hs) {FeNO} 7 complex, the first intermediate of the reaction. The precursors, [{Fe II (MPA-(RPhO) 2 )} 2 ] (1, R = H and 2, R = t Bu, Me), were prepared first and fully characterized. Complex 1 (without steric protection) directly reduces NO to N 2 O almost quantitatively, which constitutes only the second example of this reaction in model systems. Contrarily, the reaction of sterically protected 2 with NO forms the stable mononitrosyl complex 3, which shows one of the lowest N-O stretching frequencies (1689 cm -1 ) observed so far for a mononuclear hs-{FeNO} 7 complex. Here this study confirms that an N-O stretch & LE;1700 cm -1 represents the appropriate level of activation of the FeNO unit to enable direct NO reduction. The higher activation level of these hs-{FeNO} 7 complexes required for NO reduction compared to those formed in FNORs emphasizes the importance of hydrogen bonding residues in the active sites of FNORs to activate the bound NO ligands for direct N-N coupling and N2O formation. The implications of these results for FNORs are further discussed.

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

Effect of Ionizing Radiation on the Redox Chemistry of Penta- and Hexavalent Americium

The recent development of facile methods to oxidize trivalent americium to its higher valence states holds promise for the discovery of new chemistries and critical insight into the behavior of the 5f electrons. However, progress in understanding high valent americium chemistry has been hampered by americium’s inherent ionizing radiation field, and its concomitant effects on americium redox chemistry. Any attempt to understand high valent americium reduction and/or disproportionation must account for the effects of these radiolytic processes. Fortunately, the effects of ionizing radiation on water and aqueous nitric acid solutions are well known. Values for the yields of the major radiolytically produced reactive species that could conceivably react with americium, and their rate coefficients, are available for use in radiation chemical modeling. Therefore, we present a complete, quantitative, mechanistic description of the radiation-induced redox chemistry of the americyl oxidation states in aerated, aqueous nitric acid, as a function of radiation quality (type and energy) and solution composition using multi-scale modeling calculations supported by experiment. The reduction of Am(VI) to Am(V) was found to be most sensitive to the effects of ionizing radiation, undergoing rapid reductions with the steady-state products of aqueous HNO 3 radiolysis, i.e., HNO 2 , H 2 O 2 , and HO 2 •, which dictated its practical lifetime under acidic conditions. In contrast Am(V) is only susceptible to radiolytic oxidation, mainly through its reactions with NO 3 •, and is notably radiation resistant with respect to direct one-electron reduction to produce Am(IV). Our multiscale modeling calculations predict that the lifetime of Am(V) is dictated by its rate of disproportionation, 2AmO 2 + + 4 Haq + → AmO 2 2+ + Am 4+ + 2H 2 O, with a fourth-order dependence on [H aq + ] in agreement with previous experimental findings, giving an optimized rate coefficient of $k$ = 2.27 × 10 -6 M -5 s -1 . This disproportionation initially produces Am(IV) and Am(VI) species, but the lack of any spectroscopic evidence in our study for Am(IV) suggests that solvent reduction of this cation occurs rapidly. The ultimate product of all the Am(VI)/Am(V) irradiations is Am(III), which shows great stability in an irradiation field.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Introducing the VRT gas turbine combustor

An innovative annular combustor configuration is being developed for aircraft and other gas turbine engines. This design has the potential of permitting higher turbine inlet temperatures by reducing the pattern factor and providing a major reduction in NO(x) emission. The design concept is based on a Variable Residence Time (VRT) technique which allows large fuel particles adequate time to completely burn in the circumferentially mixed primary zone. High durability of the combustor is achieved by dual function use of the incoming air. The feasibility of the concept was demonstrated by water analogue tests and 3-D computer modeling. The computer model predicted a 50 percent reduction in pattern factor when compared to a state of the art conventional combustor. The VRT combustor uses only half the number of fuel nozzles of the conventional configuration. The results of the chemical kinetics model require further investigation, as the NO(x) predictions did not correlate with the available experimental and analytical data base.

Melconian, Jerry O.↗