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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Conceptual monopile and tower sizing for the IEA Wind Task 37 Borssele reference wind farm

This paper explores the preliminary design of the support structures for the IEA Wind Task 37 reference wind farm at the Borssele site III and IV. The study looks at two different design methods that might be used within larger wind farm system design optimization (i.e. lay-out, electrical systems, etc.). The first consists of a scaling tool that scales a detailed design according to the rated power, water depth, hub height and rotor diameter. The second is a physics-based optimization approach that relies on the WISDEM® design tool. This research compares the results of these two methods for the design of both the tower and monopile of the IEA 10-MW and 15-MW reference wind turbines at a range of sea depths (25 m, 30 m, 35 m, 40 m). The two tools yield very similar results in terms of monopile base diameter, support structure natural frequency and mass. WISDEM is then used to also investigate the sensitivity of the design to the tower top forces, wave conditions and the soil conditions. It is shown that tower top forces dominate the design. In general, large diameter structures can carry additional costs associated with manufacturing and transportation requirements. Thus, the paper is concluded with a trade-off study between mass and diameter that quantifies the effect of the reduction in monopile diameter with the increase in structural mass.

WIND ENERGY↗
DOE OSTI2026

Structural and Mechanical Analysis of Individual Mineralized Collagen Fibrils Using In Situ Transmission Electron Microscopy

Bone serves as an example of nature’s architectured material with its characteristic blend of strength and toughness, all at a lightweight design. Given the hierarchical nature of these materials, it is essential to understand the governing mechanisms and organization of their constituents across length scales for bioinspired structural design. Despite recent advances in transmission electron microscopy (TEM) that have allowed us to witness the hierarchical arrangement of bone at micro-down to the nanoscale, we are still missing the details about the structural organization and mechanical properties of the main building blocks of bone─mineralized collagen fibrils (MCFs). Here, we present a method to extract individual MCFs from nature’s model material, mineralized turkey leg tendon, using a dropcasting procedure. By isolating the MCFs onto TEM supporting grids, we visualized the arrangement of organic and mineral phases within individual MCFs at the nanoscale. Using a four-dimensional scanning transmission electron microscopy (4D-STEM) approach, the orientation of individual mineral crystals within the MCFs was examined. Furthermore, we conducted in situ tensile experiments, revealing exceptional tensile strains of at least 8%, demonstrating the intricate relationship between structural organization and the mechanical behavior of MCFs. These insights into the ultrastructure of mineralized tissue building blocks, as well as the proposed sample-extraction method compatible with in situ mechanical testing, provide a strong basis for research into nature-inspired material design.

4D-STEM↗
DOE OSTI2024

RetroTide v1.0

RetroTide is a retrobiosynthesis software tool, designed to guide the design of biological pathways to make valuable small molecules. It takes as input a desired small molecule chemical structure, and outputs a design for a polyketide synthase enzyme (PKS) that has the closest possible chemical structure, as accessible by PKS chemistry. It is developed as a Python software library, and internally performs a search of the PKS design space, while simulating the chemicals produced by each design.

Backman, Tyler↗
DOE OSTI2022

Development, verification, and validation of comprehensive acoustic fluid-structure interaction capabilities in an open-source computational platform

The acoustic fluid-structure interaction (FSI) formulation is a practical numerical approach for the seismic analysis of fluid-filled tanks. However, there are no verification and validation studies reported in the literature that demonstrate the ability of an acoustic FSI numerical model to predict responses important to structural and mechanical design for intense translational and rotational earthquake inputs. Herein, an acoustic FSI formulation is implemented in the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE), and is formally verified and validated using analytical solutions and code-to-code verification, and experimental data, respectively. The analytical solutions are for small amplitude, unidirectional seismic inputs. The code-to-code verification utilizes a previously verified and validated Arbitrary Lagrangian-Eulerian (ALE) numerical model in the commercial finite element code LS-DYNA. The validation studies utilize a comprehensive data set assembled from results of 3D earthquake-simulator tests of a fluid-filled vessel. The acoustic numerical model in MOOSE is verified and validated for hydrodynamic pressures and support reactions except for cases that involve significant convective response. For small amplitude inputs, numerically predicted wave heights match those of the analytical solutions. The numerical model is not verified and validated for wave height calculations under intense 3D seismic inputs. The run times for the acoustic FSI simulations in MOOSE are an order of magnitude, or more, shorter than for the corresponding ALE simulations in LS-DYNA. The utility of the MOOSE acoustic FSI implementation is demonstrated by seismic analysis of a building equipped with a fluid-filled, advanced nuclear reactor.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Modeling the TetraSpar Floating Offshore Wind Turbine Foundation as a Flexible Structure in OrcaFlex and OpenFAST

Floating offshore wind turbine technology has seen an increasing and continuous development in recent years. When designing the floating platforms, both experimental and numerical tools are applied, with the latter often using time-domain solvers based on hydro-load estimation from a Morison approach or a boundary element method. Commercial software packages such as OrcaFlex, or open-source software such as OpenFAST, are often used where the floater is modeled as a rigid six degree-of-freedom body with loads applied at the center of gravity. However, for final structural design, it is necessary to have information on the distribution of loads over the entire body and to know local internal loads in each component. This paper uses the TetraSpar floating offshore wind turbine design as a case study to examine new modeling approaches in OrcaFlex and OpenFAST that provide this information. The study proves the possibility of applying the approach and the extraction of internal loads, while also presenting an initial code-to-code verification between OrcaFlex and OpenFAST. As can be expected, comparing the flexible model to a rigid-body model proves how motion and loads are affected by the flexibility of the structure. OrcaFlex and OpenFAST generally agree, but there are some differences in results due to different modeling approaches. Since no experimental data are available in the study, this paper only forms a baseline for future studies but still proves and describes the possibilities of the approach and codes.

17 WIND ENERGY↗
DOE OSTI2021

Engineering Permanent Porosity into Liquids

The possibility of engineering well-defined pores into liquid materials is fascinating from both a conceptual and an applications point of view. Although the concept of porous liquids was proposed in 2007, these materials had remained hypothetical due to the technical challenges associated with their synthesis. Over the past five years, however, reports of the successful construction of porous liquids based on existing porous scaffolds, such as coordination cages, organic cages, metal–organic frameworks, porous carbons, zeolites, and porous polymers, have started to emerge. Here, the focus is on these early reports of porous liquids as prototypes in the field, classified according to the previously defined types of porous liquids. Particular attention will be paid to design strategies and structure–property relationships. Porous liquids have already exhibited promising applications in gas storage, transportation, and chemical separations. Furthermore, they show great potential for use in the chemical industry. The challenges of preparation, scale-up, volatility, thermal and chemical stability, and competition with porous solids will also be discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unlocking Electrostrain in Plastically Deformed Barium Titanate

Achieving substantial electrostrain alongside a large effective piezoelectric strain coefficient (d 33 *) in piezoelectric materials remains a formidable challenge for advanced actuator applications. Here, in this work, a straightforward approach to enhance these properties by strategically designing the domain structure and controlling the domain switching through the introduction of arrays of ordered {100}<100> dislocations is proposed. This dislocation engineering yields an intrinsic lock-in steady–state electrostrain of 0.69% at a low field of 10 kV cm -1 without external stress and an output strain energy density of 5.24 J cm -3 in single-crystal BaTiO 3 , outperforming the benchmark piezoceramics and relaxor ferroelectric single-crystals. Additionally, applying a compression stress of 6 MPa fully unlocks electrostrains exceeding 1%, yielding a remarkable d 33 * value over 10 000 pm V -1 and achieving a record-high strain energy density of 11.67 J cm -3 . Optical and transmission electron microscopy, paired with laboratory and synchrotron X-ray diffraction, is employed to rationalize the observed electrostrain. Phase-field simulations further elucidate the impact of charged dislocations on domain nucleation and domain switching. These findings present an effective and sustainable strategy for developing high-performance, lead-free piezoelectric materials without the need for additional chemical elements, offering immense potential for actuator technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Macrocyclic β‐Sheets Stabilized by Hydrogen Bond Surrogates

Abstract Mimics of protein secondary and tertiary structure offer rationally‐designed inhibitors of biomolecular interactions. β‐Sheet mimics have a storied history in bioorganic chemistry and are typically designed with synthetic or natural turn segments. We hypothesized that replacement of terminal inter‐β‐strand hydrogen bonds with hydrogen bond surrogates (HBS) may lead to conformationally‐defined macrocyclic β‐sheets without the requirement for natural or synthetic β‐turns, thereby providing a minimal mimic of a protein β‐sheet. To access turn‐less antiparallel β‐sheet mimics, we developed a facile solid phase synthesis protocol. We surveyed a dataset of protein β‐sheets for naturally observed interstrand side chain interactions. This bioinformatics survey highlighted an over‐abundance of aromatic–aromatic, cation‐π and ionic interactions in β‐sheets. In correspondence with natural β‐sheets, we find that minimal HBS mimics show robust β‐sheet formation when specific amino acid residue pairings are incorporated. In isolated β‐sheets, aromatic interactions endow superior conformational stability over ionic or cation‐π interactions. Circular dichroism and NMR spectroscopies, along with high‐resolution X‐ray crystallography, support our design principles.

Chemistry↗
DOE OSTI2023

Sustainble dropwise condensation enabled ultraefficient heat pipes

Heat pipes play a critical role in determining the operations, safety, and energy efficiency of electronics. The main focus to improve the heat pipe performance is on the evaporator design or wicking structures. However, the intrinsic limitation comes from the condenser, which is fundamentally constrained by inefficient filmwise condensation (FWC). In this study, we successfully achieved a peak effective thermal conductivity (k eff ) of ~140 kW/(m·K) on widely used groove heat pipes by implementing sustainable dropwise condensation (DWC) and integrating with enhanced evaporator. To better understand the working mechanisms of the ultraefficient heat pipe, both the evaporator and condenser of the heat pipes have been modified accordingly. Our results show that up to 296% enhancements on the k eff can be achieved under various inclination angles by only inducing DWC in the condenser section. The drawback of temperature fluctuations induced by DWC in smooth heat pipes appears to be effectively solved using the grooves-wicking structure. Furthermore, by integrating the nanostructured evaporator, the k eff of the heat pipe can be boosted up to 517% compared to conventional groove heat pipes. This study, for the first time, demonstrates the huge potential of engineering both the condenser and evaporator simultaneously in developing ultraefficient heat pipes.

42 ENGINEERING↗
DOE OSTI2021

Influence of tower shadow on downwind flexible rotors: Field tests and simulations

Abstract As wind turbine rotors become larger, the blades become more flexible, requiring extra stiffness and cost to avoid the risk of tower strike. Wind turbines in a downwind configuration have a reduced risk of tower strike because the rotor thrust acts away from the tower. However, downwind blades pass through the wake of the tower, and the resulting load variation may contribute to blade fatigue. To date, there have been no field tests to quantify this tower shadow effect on unsteady blade moments. The present study reports on the first field testing of a flexible, downwind, coned rotor and compares the experimental data against simulations run in OpenFAST. The tower shadow effect is simulated using the conventional Powles model and a new Eames model (developed herein), which includes the influence of upstream turbulence. Both models reasonably predict the blade root out‐of‐plane bending moment data and the tower shadow dip magnitude when compared to field test data in Region 3. Tower shadow was found to increase the short‐term Damage Equivalent Loads (DELs) by less than 10% compared to other effects (gravity, shear, and turbulence), and the predictions were consistent with experiments. These results indicate that the tower shadow effect can be reasonably modeled with the simpler Powles model and that the tower shadow effect can be small compared to the effect of turbulence. However, long‐term fatigue due to tower shadow should be included in detailed structural analysis and design of the rotor and the tower.

Simpson, Juliet G.↗
DOE OSTI2024

Topology optimization for the full-cell design of porous electrodes in electrochemical energy storage devices

In this paper, we introduce a density-based topology optimization framework to design porous electrodes for maximum energy storage. We simulate the full cell with a model that incorporates electronic potential, ionic potential, and electrolyte concentration. The system consists of three materials, namely pure liquid electrolyte and the porous solids of the anode and cathode, for which we determine the optimal placement. We use separate electronic potentials to model each electrode, which allows interdigitated designs. As a result, a penalization is required to ensure that the anode and cathode do not touch, i.e., causing a short circuit. We compare multiple 2D designs generated for different fixed conditions, e.g. material properties. A 3D design with complex channel and interlocked structure is also created. All optimized designs are far superior to the traditional monolithic electrode design with respect to energy storage metrics. We observe up to a 750% increase in energy storage for cases with slow effective ionic diffusion within the porous electrode.

25 ENERGY STORAGE↗
DOE OSTI2024

Programmable bionanocomposite coated fertilizers for prolonged controlled release of nitrogen

Controlled-release fertilizers (CRFs) present a promising solution for alleviating food and nutrient scarcity. However, their development has been mainly hindered by both rapid and unsynchronized nutrient release and unsustainable coating materials. In this study, we address this issue by developing a new coating layer for CRFs using a programmable biopolyurethane nanocomposite. This nanocomposite is prepared from diphenylmethane diisocyanate (MDI)-functionalized bentonite nanoclay (BNT-MDI) and a biopolyol from biomass waste. The results show that the BNT-MDI-doped CRFs (BCRFs) exhibit an impressive nitrogen (N)-release longevity of approximately 120 days at a 4 wt% coating ratio, surpassing previous CRF formulations. In a 30-day snap bean cultivation study, BCRF significantly improved root length (1000%), leaf length (257%), leaf width (400%), and plant height (1400%) compared to the control. The superior performance of BCRF is attributed to the PU-nanoclay biocomposite film, with full nano-exfoliation, controllable porosity, and high crosslinking density. Furthermore, we introduce a new dynamic release mechanism and establish a quantitative relationship between the nanostructure, property, and release performance of BCRF by combining the multiplicative and diffusion models for porous materials. Finally, this study provides a theoretical framework and a straightforward methodology for designing programmable nanocomposite structures for future biobased CRFs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

An integrated in-situ coordination strategy enabling high-performance layered cathodes for sodium-ion batteries

O3-type layered transition metal oxide cathodes hold tremendous potential in sodium-ion batteries (SIBs) due to their low cost and high energy density. However, the structure instability associated with detrimental phase transitions and severe interface parasitic reactions exacerbate the material's electrochemical performance degradation. Herein, we develop an integrated in-situ coordination strategy via heteroatomic modulation inducing coherent epitaxial layer to collaboratively enhance the overall framework robustness from surface to bulk. The theoretical calculation and multiple in/ex-situ characterizations demonstrate the charge density around oxygen is redistributed, which promotes the electron localization, thus widening the NaO 2 lattice space and accelerating the Na + transport dynamics. Furthermore, the formed strengthened oxygen bond energy effectively distributes the long-range coordination of Mn 3+ O 6 octahedron, thereby alleviating Jahn-Teller distortion and local stress. Importantly, the in-situ formed conformal buffer layer dramatically relieves the adverse interface side reactions, facilitating the construction of robust cathode-electrolyte interface, which ameliorate the whole structure stability of designed materials. Consequently, the optimized NFMZ@NZO-1.0 exhibits the excellent cycling stability with 80.2% capacity retention after 300 cycles at 1C, and delivers a high discharge capacity of 107.1 mAh g −1 at 10C. In conclusion, this distinctive coupling strategy provides valuable insights for developing high-performance layered cathode materials in SIBs.

Coherent epitaxial layer↗
DOE OSTI2021

DEM analysis of the effect of interface transition zone on dynamic splitting tensile behavior of high-strength concrete based on multi-phase model

Highlights: • Crushable aggregates with the real geometry shape are generated by using clump-cluster method. • Flat-Joint Model is adopted as the constitutive law. • The tensile strength is almost not affected by ITZ strength when its strength exceeds 0.8 times that of mortar. • A modified formula that can reflect the functional relationship between the ITZ strength and the TDIF is proposed. The tensile strength is one of the main parameters in the design of concrete structures and has an important influence on the cracking performance and durability of concrete materials. As the weak region in concrete, the strength of the interface transition zone (ITZ) directly affects the dynamic mechanical response of concrete. Meanwhile, considering that the tensile performance of concrete is far weaker than its compressive performance, the study of the strength of ITZ is of great significance to the dynamic tensile fracture characteristics and mechanical properties of concrete. In this paper, a method combining 3D scanning technology and Clump-Cluster was proposed to generate a real geometry shape model of crushable aggregate. On this basis, the 3D discrete element model (DEM) of high-strength concrete was constructed using the Flat-Joint Model (FJM). The effects of the ITZ strength on the failure mode, number of microcracks, tensile strength and strain rate effect of high-strength concrete under strain rates from 0.01/s to 100/s were studied by splitting tensile test. The simulation results indicate that the number of microcracks generated decreases with the increase of ITZ strength, and the proportion of ITZ cracks decreases obviously. When the ITZ strength exceeds the critical value of 0.8 times that of mortar, the tensile strength is almost not affected by ITZ strength. In addition, based on the numerical simulation results, a modified formula that can reflect the functional relationship between the ITZ strength and the dynamic increasing factor of the concrete tensile strength (TDIF) is proposed, and the rationality of the TDIF modified formula is verified.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strategies for design and synthesis of porous liquids toward carbon capture and separation

Porous liquids (PLs) represent a promising category of sorbents in carbon capture and separation capable of integrating the advantages of flowing liquid and porous solid systems. Well-defined pores were engineered into liquid sorbents via liquifying molecules with stiff interior voids, dissolving rigid porous hosts in flowing liquids, or dispersing porous frameworks in high steric hindrance solvents, producing type I, II, or III PLs, respectively. Unique features of PLs have triggered broad interest in exploring their applications in carbon capture and separation, in which diverse design strategies, synthesis approaches, and enhanced performance have been reported. Here, in this minireview, recent progress in the design, synthesis, and structural engineering of PLs and efforts towards the optimization of their carbon capture and separation behavior will be summarized, including the comparison between PLs with varied types. Porosity engineering into liquid sorbents provides opportunities to resolve challenging issues in conventional sorption and separation systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

H-Mat Hydrogen Compatibility of Polymers and Elastomers

The H2@Scale program of the U.S. Department of Energy (DOE) Fuel Cell Technologies Office is supporting work on the hydrogen compatibility of polymers to improve the durability and reliability of materials for hydrogen infrastructure. The hydrogen compatibility program (H-Mat) seeks “to address the challenges of hydrogen degradation by elucidating the mechanisms of hydrogen-materials interactions with the goal of providing science-based strategies to design materials, (micro)structures, and morphology with improved resistance to hydrogen degradation.” This research has observed interactions of hydrogen and pressure with model rubber-material compounds resulting in volume change and compression-set differences in the materials. The materials were investigated using helium-ion microscopy (HeIM), which revealed significant morphological changes in the plasticizer-incorporating compounds after exposure, as evidenced by time-of-flight secondary ion mass spectrometry. Additional studies using transmission electron microscopy and nuclear magnetic resonance were performed to correlate morphological change to potential chemical change in the materials.

08 HYDROGEN↗
DOE OSTI2025

Intermetallic phase formation in Al-Si-Zr alloys during hot isostatic pressing revealed by experiments and molecular dynamics

Understanding phase transformations at alloy interfaces is critical for the design of advanced structural materials. Here, in this study, we investigate the formation mechanisms of the Al 2 SiZr intermetallic phase in the Al-Si-Zr system under hot isostatic pressing (HIP) using molecular dynamics (MD) simulations and thermodynamic analysis. A unique aspect of our approach in MD involves the replacement of a disordered Al 2 SiZr stoichiometry with an ordered phase at the Al-Zr interface once HIP results in the desired Al 2 SiZr stoichiometry, allowing us to compute the total energetic cost of transformation by accounting for both formation energies and diffusion barriers. Diffusion coefficients and activation energies, extracted across a range of temperatures, reveal that HIP substantially enhances atomic mobility, creating favorable stoichiometry for phase evolution. Our results show that Al 2 SiZr phase formation is kinetically unfavorable at lower temperatures but becomes feasible when the thermodynamic driving energy surpass a critical energy threshold.

Roy, Ankit [Pacific Northwest National Laboratory ↗
DOE OSTI2024

Deformation localisation in ion-irradiated Fe and Fe10Cr

Determining the mechanisms for irradiation-induced ductility loss is crucial for the design of reactor structural components. Here, the deformation characteristics around nanoindents in Fe and Fe10Cr irradiated with Fe ions to ~1 displacement-per-atom at 313 K are non-destructively studied. Slip steps surrounding the nanoindents indicate that deformation is localised in the irradiated materials. Lattice rotation and strain fields near the indent site show over 87% confinement of plasticity in the irradiated material. Cr has little effect on the irradiation-induced changes in pile-up topography and deformation fields, suggesting it has limited impact on retaining strain hardening capacity and reducing irradiation-induced embrittlement.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗