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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
DOE OSTI2020

A Systems Engineering Approach to Accident Response Planning.

This paper explores the Systems Engineering structure, strategies and tools for real world scenarios involving work with accident response planning. A systems engineering approach must be taken by the technical teams to prepare for a successful response and design the technical systems in support of the operations. The scope of this project is focused on laying out the foundation of the systems engineering approach taken to help the teams develop an accident response strategy and identify new engineering designs in support of these operations for the black box systems. This Masters project involved several interdisciplinary teams & stakeholders. Identifying the proper tools to use was key to addressing the big picture needs of the multiple stakeholders. The integrated project work primarily took place over the course of eight weeks via integrated team meetings. Other work in support of this project was conducted off-line as needed by the project lead. Details on the prospective timeline, milestones, key dates and work scope can be referenced in this paper. Key systems engineering methodologies and tools used in support of this project included but is not limited to: Market Surveys and Interviews Project Charter Feasibility Study Swim Lane Diagram Knowledge Management Plan. A full suite of tools and the details regarding the application of these tools and results of this study is provided in this report.

42 ENGINEERING↗
DOE OSTI2023

Physical Behavior of Quantum Metamaterials (Final Report)

We are on the cusp of creating artificial quantum matter through engineered structures that mimic natural atoms and create new electronic and electromagnetic behavior not observed in nature. My objective is to explore new quantum states of matter through creation of engineered quantum meta-atoms and their arrangement into structures that create qualitatively new types of quantum coherent behavior, especially in terms of their interaction with electromagnetic fields. The technical approach involves assembly of superconducting quantum devices that are nominally identical and strongly interacting with each other, and with a bath of microwave photons, and measuring their emergent behavior through their electromagnetic response. The results will give fundamental insights into the nature of condensed matter and specific outcomes include investigation of proposed but un-realized states of matter, emergent quantum phenomena, and controlled super-radiant behavior.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Construction of Fluorine- and Piperazine-Engineered Covalent Triazine Frameworks Towards Enhanced Dual-Ion Positive Electrode Performance

Organic positive electrodes featuring lightweight, and tunable energy storage modes by molecular structure engineering have promising application prospects in dual-ion batteries. Herein, a series of highly porous covalent triazine frameworks (CTFs) were synthesized under ionothermal conditions using fluorinated aromatic nitrile monomers containing a piperazine ring. Fluorinated monomers can result in more defects in CTFs, leading to a higher surface area up to 2515 m 2 /g and a higher N content of 11.34 wt% compared to the products from the non-fluorinated monomer. The high surface area and abundant redox sites of these CTFs afforded high specific capacities (up to 279 mAh/g at 0.1 A/g), excellent rate performance (89 mAh/g at 5 A/g), and durable cycling performance (92.3% retention rate after 500 cycles at 2.0 A g -1 ) as dual-ion positive electrodes

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Giant self-driven exciton-Floquet signatures in time-resolved photoemission spectroscopy of MoS 2 from time-dependent GW approach

Time-resolved, angle-resolved photoemission spectroscopy (TR-ARPES) is a one-particle spectroscopic technique that can probe excitons (two-particle excitations) in momentum space. We present an ab initio, time-domain GW approach to TR-ARPES and apply it to monolayer MoS 2 . We show that photoexcited excitons may be measured and quantified as satellite bands and lead to the renormalization of the quasiparticle bands. These features are explained in terms of an exciton-Floquet phenomenon induced by an exciton time–dependent bosonic field, which are orders of magnitude stronger than those of laser field–induced Floquet bands in low-dimensional semiconductors. Our findings imply a way to engineer Floquet matter through the coherent oscillation of excitons and open the new door for mechanisms for band structure engineering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Synthesis of 2H/ fcc -Heterophase AuCu Nanostructures for Highly Efficient Electrochemical CO 2 Reduction at Industrial Current Densities

Structural engineering of nanomaterials offers a promising way for developing high-performance catalysts toward catalysis. However, the delicate modulation of thermodynamically unfavorable nanostructures with unconventional phases still remains a challenge. Here, in this study, the synthesis of hierarchical AuCu nanostructures is reported with hexagonal close-packed (2H-type)/face-centered cubic (fcc) heterophase, high-index facets, planar defects (e.g., stacking faults, twin boundaries, and grain boundaries), and tunable Cu content. The obtained 2H/fcc Au 99 Cu 1 hierarchical nanosheets exhibit excellent performance for the electrocatalytic CO 2 reduction to produce CO, outperforming the 2H/fcc Au 91 Cu 9 and fcc Au 99 Cu 1 . The experimental results, especially those obtained by in-situ differential electrochemical mass spectroscopy and attenuated total reflection Fourier-transform infrared spectroscopy, suggest that the enhanced catalytic performance of 2H/fcc Au 99 Cu 1 arises from the unconventional 2H/fcc heterophase, high-index facets, planar defects, and appropriate alloying of Cu. Impressively, the 2H/fcc Au 99 Cu 1 shows CO Faradaic efficiencies of 96.6% and 92.6% at industrial current densities of 300 and 500 mA cm -2 , respectively, as well as good durability, placing it among the best CO 2 reduction electrocatalysts for CO production. The atomically structural regulation based on phase engineering of nanomaterials (PEN) provides an avenue for the rational design and preparation of high-performance electrocatalysts for various catalytic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thermal green protein, an extremely stable, nonaggregating fluorescent protein created by structure-guided surface engineering

In this paper, we describe the engineering and X-ray crystal structure of Thermal Green Protein (TGP), an extremely stable, highly soluble, non-aggregating green fluorescent protein. TGP is a soluble variant of the fluorescent protein eCGP123, which despite being highly stable, has proven to be aggregation-prone. The X-ray crystal structure of eCGP123, also determined within the context of this paper, was used to carry out rational surface engineering to improve its solubility, leading to TGP. The approach involved simultaneously eliminating crystal lattice contacts while increasing the overall negative charge of the protein. Despite intentional disruption of lattice contacts and introduction of high entropy glutamate side chains, TGP crystallized readily in a number of different conditions and the X-ray crystal structure of TGP was determined to 1.9 Å resolution. The structural reasons for the enhanced stability of TGP and eCGP123 are discussed. We demonstrate the utility of using TGP as a fusion partner in various assays and significantly, in amyloid assays in which the standard fluorescent protein, EGFP, is undesirable because of aberrant oligomerization.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2019

Structural basis for AcrVA4 inhibition of specific CRISPR-Cas12a

CRISPR-Cas systems provide bacteria and archaea with programmable immunity against mobile genetic elements. Evolutionary pressure by CRISPR-Cas has driven bacteriophage to evolve small protein inhibitors, anti-CRISPRs (Acrs), that block Cas enzyme function by wide-ranging mechanisms. We show here that the inhibitor AcrVA4 uses a previously undescribed strategy to recognize the L. bacterium Cas12a (LbCas12a) pre-crRNA processing nuclease, forming a Cas12a dimer, and allosterically inhibiting DNA binding. The Ac. species Cas12a (AsCas12a) enzyme, widely used for genome editing applications, contains an ancestral helical bundle that blocks AcrVA4 binding and allows it to escape anti-CRISPR recognition. Using biochemical, microbiological, and human cell editing experiments, we show that Cas12a orthologs can be rendered either sensitive or resistant to AcrVA4 through rational structural engineering informed by evolution. Together, these findings explain a new mode of CRISPR-Cas inhibition and illustrate how structural variability in Cas effectors can drive opportunistic co-evolution of inhibitors by bacteriophage.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Comparative study of bulk and nano-structured mesoporous SnO 2 electrodes on the electrochemical performances for next generation Li rechargeable batteries

For next generation Li-ion batteries, advanced electrode materials with high energy densities are mightily important issue. Since the partial oxidation of Sn with Li 2 O to form SnO x was demonstrated upon delithiation in SnO 2 anode, the additional conversion reaction has contributed that the theoretical capacity of SnO 2 can be extended from 783 to 1494 mAh g -1 . Herein, with the design of additional conversion reaction, we discuss key factors for high electrochemical performances of the SnO 2 anodes through comparative analysis between nano-structured mesoporous SnO 2 and conventional bulk SnO 2 , based on synchrotron radiation-based techniques, quantitative analysis of extended X-ray absorption fine structure spectra, and bond strength calculation. In this way, we demonstrate that the mesoporous SnO 2 has a nano-engineering structure, inducing the facilitated electrochemical reaction and the weak Sn-O bond strength that would have an advantage in the additional conversion reaction as well as a void structure, relieving the severe volume changes during lithiation/delithiation. Consequently, excellent electrochemical performance is obtained in the mesoporous SnO 2 . Furthermore, insight from this research enables important advance in the development of metal oxide-based anode materials by making irreversible reaction reversible, providing a realizable strategy for the design and creation of high-energy storage devices.

25 ENERGY STORAGE↗
DOE OSTI2018

Predicting the 3D fatigue crack growth rate of small cracks using multimodal data via Bayesian networks: In-situ experiments and crystal plasticity simulations

Small crack propagation accounts for most of the fatigue life of engineering structures subject to high cycle fatigue loading conditions. Determining the fatigue crack growth rate of small cracks propagating into polycrystalline engineering alloys is critical to improving fatigue life predictions, thus lowering cost and increasing safety. In this work, cycle-by-cycle data of a small crack propagating in a beta metastable titanium alloy is available via phase and diffraction contrast tomography. Crystal plasticity simulations are used to supplement experimental data regarding the micromechanical fields ahead of the crack tip. Experimental and numerical results are combined into a multimodal dataset and sampled utilizing a non-local data mining procedure. Furthermore, to capture the propensity of body-centered cubic metals to deform according to the pencil-glide model, a non-local driving force is postulated. The proposed driving force serves as the basis to construct a data-driven probabilistic crack propagation framework using Bayesian networks as building blocks. The spatial correlation between the postulated driving force and experimental observations is obtained by analyzing the results of the proposed framework. Results show that the above correlation increases proportionally to the distance from the crack front until the edge of the plastic zone. Moreover, the predictions of the propagation framework show good agreement with experimental observations. Finally, we studied the interaction of a small crack with grain boundaries (GBs) utilizing various slip transmission criteria, revealing the tendency of a crack to cross a GB by propagating along the slip directions minimizing the residual Burgers vector within the GB.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Big Area Additive Manufacturing (BAAM) Materials Development and Reinforcement with Advanced Composites

Additive manufacturing (AM) by extrusion deposition is rapidly developing as an energy efficient process that greatly reduces development time for new products including vehicle structures. Development of reinforced thermoplastic compounds that are specifically tailored to the AM process and possess the properties necessary for engineering structures is currently underway. This project focused on developing a fundamental understanding of printability by performing a number of polymer characterization tests, initial printability screenings, and basic mechanical property determinations for a number of compounds. Structural evaluations of more complex printed articles were also performed in order to build a database of mechanical performance for validation of structural simulations planned for Phase II. Included in the structural tests were components that were reinforced using a number of methods including over-wrapping with dry fabric and resin infusing to form an advanced composite having the shape of the 3D printed structure. The results indicate a number of factors that affect printability of materials, and initial structural analysis shows that the data generated will be useful for model validation.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Calculation of the Vertical Strata Load of Utility Tunnel Crossing Ground Fissure Zone

A ground fissure is a geological disaster in which the vertical dislocation of strata causes surface rupture. Ground fissures can cause extreme harm to the surface and underground buildings. Ground fissure activity can result in different settlement on the two sides of the strata, which will generate additional stress (pressure) that differs from the stress of the general stratum on underground structures across the ground fissure zone. It is essential to assess the effective stress of strata in the design of underground engineering structures across a ground fissure zone. The Xi’an ground fissure through a utility tunnel was focus of the research, and a physical model and data for oblique crossing of the 45° ground fissure were analyzed. A model of the utility tunnel structure was established, including the surrounding soil load as an active ground fissure environment. This model was used to calculate the vertical formation pressure of the overlying soil on the utility tunnel. A method to calculate the overlying load on the utility tunnel caused by ground fissure activity was proposed and compared with the calculation based on the A. Marston principle. The results showed that the ground fissure load calculation method based on the strata-holding effect can effectively calculate the earth pressure of the surrounding soil layer of the utility tunnel in the cross-ground fissure section. The results of this work provide guidance and reference value for the design of a utility tunnel in an area with the potential for a ground fissure.

Zhang, Dan↗
DOE OSTI2023

The Neutronic Engine: A Platform for Operando Neutron Diffraction in Internal Combustion Engines

Neutron diffraction is a powerful tool for noninvasive and nondestructive characterization of materials and can be applied even in large devices such as internal combustion engines thanks to neutrons’ exceptional ability to penetrate many materials. While proof-of-concept experiments have shown the ability to measure spatially and temporally resolved lattice strains in a small aluminum engine on a timescale of minutes over a limited spatial region, extending this capability to timescales on the order of a crank angle degree over the full volume of the combustion chamber requires careful design and optimization of the engine structure to minimize attenuation of the incident and diffracted neutrons to maximize count rates. Here, we present the design of a “neutronic engine,” which is analogous to an optical engine in that the materials and external geometry of a typical automotive engine have been optimized to maximize access of the diagnostic while maintaining the internal combustion chamber geometry and operability of the engine. The high transparency of aluminum to neutrons makes it the ideal window material for neutron diagnostics, which allows the neutronic engine to be a truly all-metal engine with the same load and boundary condition capabilities of a modern downsized passenger car engine. The neutronic engine will enable 3D and time-resolved measurements of strain, stress, and temperature fields as well as phase transformation, texture, and microstructure throughout the metal components of the combustion chamber.

Wissink, Martin↗
DOE OSTI2025

Reconciling Heliostat and Solar Panel Wind Loads To Develop a Reduced-Order Model for Heliostat Wind Loads

This work has been carried out as part of the HelioCon Field Deployment subtask, with the aim to distill published literature in papers and standards on heliostat and solar panel wind loads to develop a reduced order model for heliostat wind loads. It is intended to be understood and applied by structural engineers and heliostat designers as inputs to determine wind loads on heliostats due to the underlying derivations and factors that influence the complex structural dynamics and wind-induced behavior of heliostats.

14 SOLAR ENERGY↗
DOE OSTI2024

Ionic Pairs-Engineered Fluorinated Covalent Organic Frameworks Toward Direct Air Capture of CO 2

The covalent organic frameworks (COFs) possessing high crystallinity and capability to capture low-concentration CO 2 (400 ppm) from air are still underdeveloped. The challenge lies in simultaneously incorporating high-density active sites for CO 2 insertion and maintaining the ordered structure. Herein, a structure engineering approach is developed to afford an ionic pair-functionalized crystalline and stable fluorinated COF (F-COF) skeleton. The ordered structure of the F-COF is well maintained after the integration of abundant basic fluorinated alcoholate anions, as revealed by synchrotron X-ray scattering experiments. The breakthrough test demonstrates its attractive performance in capturing (400 ppm) CO 2 from gas mixtures via O$-$C bond formation, as indicated by the in situ spectroscopy and operando nuclear magnetic resonance spectroscopy using 13 C-labeled CO 2 sources. Both theoretical and experimental thermodynamic studies reveal the reaction enthalpy of ≈-40 kJ mol -1 between CO 2 and the COF scaffolds. This implies weaker interaction strength compared with state-of-the-art amine-derived sorbents, thus allowing complete CO 2 release with less energy input. The structure evolution study from synchrotron X-ray scattering and small-angle neutron scattering confirms the well-maintained crystalline patterns after CO 2 insertion. In conclusion, the as-developed proof-of-concept approach provides guidance on anchoring binding sites for direct air capture (DAC) of CO 2 in crystalline scaffolds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Double Hydroxide Nanocatalysts for Urea Electrooxidation Engineered toward Environmentally Benign Products

Abstract Recent advancements in the electrochemical urea oxidation reaction (UOR) present promising avenues for wastewater remediation and energy recovery. Despite progress toward optimized efficiency, hurdles persist in steering oxidation products away from environmentally unfriendly products, mostly due to a lack of understanding of structure‐selectivity relationships. In this study, the UOR performance of Ni and Cu double hydroxides, which show marked differences in their reactivity and selectivity is evaluated. CuCo hydroxides predominantly produce N 2 , reaching a current density of 20 mA cm geo −2 at 1.04 V – 250 mV less than NiCo hydroxides that generate nitrogen oxides. A collection of in‐situ spectroscopies and scattering experiments reveal a unique in situ generated Cu (2‐x)+ ‐OO −• active sites in CuCo, which initiates nucleophilic substitution of NH 2 from the amide, leading to N‐N coupling between * NH on Co and Cu. In contrast, the formation of nitrogen oxides on NiCo is primarily attributed to the presence of high‐valence Ni 3+ and Ni 4+ , which facilitates N‐H activation. This process, in conjunction with the excessive accumulation of OH − ions on Jahn‐Teller (JT) distorted Co sites, leads to the generation of NO 2 − as the primary product. This work underscores the importance of catalyst composition and structural engineering in tailoring innocuous UOR products.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Nonlinear dynamics induced in a structure by seismic and environmental loading

In this study,we show that under very weak dynamic and quasi-static deformation, that is orders of magnitude below the yield deformation of the equivalent stress strain curve (around 10 -3 ), the elastic parameters of a civil engineering structure (resonance frequency and damping) exhibit nonlinear softening and recovery. These observations bridge the gap between laboratory and seismic scales where elastic nonlinear behavior has been previously observed. Under weak seismic or atmospheric loading, modal frequencies are modified by around 1% and damping by more than 100% for strain levels between 10 -7 and 10 -4 . These observations support the concept of universal behavior of nonlinear elastic behavior in diverse systems, including granular materials and damaged solids that scale from millimeter dimensions to the scale of structures to fault dimensions in the Earth.

58 GEOSCIENCES↗
DOE OSTI2018

Phenyl Functionalization of Atomically Precise Graphene Nanoribbons for Engineering Inter-ribbon Interactions and Graphene Nanopores

Graphene nanoribbons (GNRs) attract a great attention from researchers due to their tunable physical properties and potential for becoming nanoscale building blocks of electronic devices. GNRs can be synthesized with atomic precision by on-surface approaches from specially designed molecular precursors. While a considerable number of ribbons with very diverse structures and properties have been demonstrated in recent years, there have been only limited examples of on-surface synthesized GNRs modified with functional groups. In this study, we designed a nanoribbon, in which the chevron GNR backbone is decorated with phenyl functionalities, and demonstrate the on-surface synthesis of these GNRs on Au(111). We show that the phenyl modification affects the assembly of the GNR polymer precursors through π-π interactions. Scanning tunneling spectroscopy of the modified GNRs on Au(111) revealed that they have a band gap of 2.50±0.02 eV, which is comparable to that of the parent chevron GNR. The phenyl functionalization leads to a shift of the band edges to lower energies, suggesting that it could be a useful tool for the GNR band structure engineering. We also investigated lateral fusion of the phenyl-modified GNRs and demonstrate that it could be used to engineer different kinds of atomically precise graphene nanopores. A similar functionalization approach could be potentially applied to other GNRs to affect their on-surface assembly, modify their electronic properties, and realize graphene nanopores with a variety of structures.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Towards a Robust Sampling Approach: A Computational Review and Design

As pointed out in several other works, the estimation of the reliability of the electrical grid can not be conducted without the estimation of the stochastic phenomena of electicity demand and electricity production by variable renewable sources. Therefore, sampling procedures have become integral in the design of engineering structures and analysis. Commonly referred to as Monte Carlo uncertainty analysis or integration, the general objective of these procedures is to establish specifics about the uncertainty of an output characteristic of such an engineering system, given uncertainty about its input characteristics. These sampling procedures are applied in a context in which establishing such specifics cannot be performed through other means. Variance-reduction techniques are designed to lessen the variability among estimators to estimate statistics of those output uncertainties. Importance-sampling techniques, on the other hand, are designed to reduce the number of samples needed to estimate a particular statistic—e.g., a tail probability. The combination of these approaches can reduce the computational burden considerably for a particular estimator and statistic. Importance sampling—geared and designed as it is toward improving a particular estimator—suffers, unfortunately, from the unintended consequence of reducing the performance of other estimators in terms of their variance. The objective of this paper is to offer an alternative sampling procedure where this variance does not grow unacceptably large for a suite of estimators. Moreover, it is anticipated that, with additional knowledge of how an engineering output characteristic responds to its input characteristics, tuning parameters of the input’s sampling procedure can be set to improve the output characteristic’s estimation. This work proves the effectiveness of the suggested alternative approach. Such positive outcome will lead to a decrease of the computational burden of performing stochastic optimization of integrated energy systems (e.g., components dispatch, and portfolio composition). In particular, capturing the contribution to the overall system cost of rare and unlikely events and patterns of the electricity demand and production will become less computationally expensive. This is due to the fact that the approach demonstrated here will allow the sampling of those rare occurrences more frequently without misrepresenting their probabilistic impacts.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗