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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Chemical structure–property relationships in nanocelluloses

Abstract Nanocelluloses, nanoscale cellulosic particles or fibrils, are an appealing class of nanomaterials with enormous potential for sustainable development. They have great promise to target some of the 17 Sustainable Development Goals outlined by the United Nations. Nanocelluloses are derived from the most abundant biopolymer in the world, cellulose, which have multiple hydroxyl groups on their surface, enabling a vast range of chemical modifications. The interplay between the chemical structure and physicochemical properties of nanocelluloses is crucial to engineering the next generation of green, functional nanomaterials. In this review paper, we provide a comprehensive account of the structure–property relationships in nanocelluloses, which may establish the basis for the design of precision bio‐based materials. Chemical modifications of nanocelluloses, including hydrolysis, oxidation, esterification, amidation, and polymer grafting, provide an array of chemical and physical properties that open opportunities in a diverse spectrum of applications. We review how chemical modifications affect the physicochemical properties of nanocelluloses, such as thermal stability, hydrophobicity, and dispersibility in nonpolar media. Understanding nanocellulose chemical structure–property relationships is integral to the development of sustainable material platforms based on the most renewable biopolymer on earth.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Characteristics of flow through randomly packed impermeable and permeable particles using pore resolved simulations

Pore resolved simulations are performed to study the mean flow characteristics in porous media formed by random distribution of impermeable and permeable particles. Here, permeability of the medium and reactive surface areas are analyzed for a range of solid fractions, packing patterns and flow rates. The results are compared with models presented in the literature and with simulations of flow through ordered packings. Permeability of a randomly packed porous medium is found to depend on the heterogeneous distribution of porosity which results from particle agglomeration and is typically ignored by simpler models. The reactive surface area is dependent on the flow field at pore scale in addition to geometry. Moreover, the wake formed downstream of the particles at moderately high flow rates also affects the reactive surface area. Similar analysis is also performed by assuming particles to be permeable to account for dual scale porosity relevant for various engineering applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Molecular Origin of Wettability Alteration of Subsurface Porous Media upon Gas Pressure Variations

Upon extraction/injection of a large quantity of gas from/into a subsurface system in shale gas production or carbon sequestration, the gas pressure varies remarkably, which may significantly change the wettability of porous media involved. Mechanistic understanding of such changes is critical for designing and optimizing a related subsurface engineering process. Using molecular dynamics simulations, in this work we have calculated the contact angle of a water droplet on various solid surfaces (kerogen, pyrophyllite, calcite, gibbsite, and montmorillonite) as a function of CO 2 or CH 4 gas pressure up to 200 atm at a temperature of 300 K. The calculation reveals a complex behavior of surface wettability alteration by gas pressure variation depending on surface chemistry and structure, and molecular interactions of fluid molecules with surfaces. As the CO 2 gas pressure increases, a partially hydrophilic kerogen surface becomes highly hydrophobic, while a calcite surface becomes more hydrophilic. Considering kerogen and calcite being the major components of a shale formation, we postulate that the wettability alteration of a solid surface induced by a gas pressure change may play an important role in fluid flows in shale gas production and geological carbon sequestration.

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

Imidazolium-Type Anion Exchange Membranes for Improved Organic Acid Transport and Permselectivity in Electrodialysis

Most commercial anion exchange membranes (AEMs) deploy quaternary ammonium moieties. Alternative cation moieties have been explored in AEMs for fuel cells, but there are no studies focused examining alternative tethered cations in AEMs for ionic separations—such as organic acid anion transport via electrodialysis. H-cell and conductivity experiments demonstrate that tethered benzyl 1-methyl imidazolium groups in polysulfone AEMs enhance lactate conductivity by 49% and improved lactate anion flux by 24x when compared to a quaternary benzyl ammonium polysulfone AEM. An electrodialysis demonstration with the imidazolium-type AEM showed a 2x improvement in lactate anion flux and 20% improvement in permselectivity when benchmarked against the quaternary ammonium AEM. Molecular dynamics and 2D NOESY NMR revealed closer binding of lactate anions to the imidazolium cations when compared to the quaternary ammonium cation. It is posited that this closer binding is responsible to greater flux values observed with imidazolium-type AEM.

36 MATERIALS SCIENCE↗
DOE OSTI2024

PDV Sensitivity [Slides]

The concept of PDV sensitive is not new. But we tend not to discuss sensitivity in a rigorous, quantified way. That should change. Indeed there is a natural definition, which is just the energy of light from the target within the analysis window that gives a SNR of 10 in the frequency domain. Systems designers, diagnostic engineers, and operators should use the language of sensitivity: (1) Absolute sensitivity: nW * ns; (2) Launch power: mW or dBm; (3) Relative surface return: dB; (4) Relative sensitivity: dB * ns. This will help us design better systems, choose the correct system for the job, maintain our systems, and tune our systems.

47 OTHER INSTRUMENTATION↗
DOE OSTI2026

Coupled Investigation of Fracture Permeability Impact on Reservoir Stress and Seismic Slip Behavior (Final Technical Report)

Enhanced Geothermal Systems (EGS) produce clean energy by circulating fluid through hot rock deep underground and bringing that heat to the surface to generate electricity. For this process to work reliably, fluids must be able to move efficiently through networks of natural or engineered fractures in the rock. Enhancing and maintaining subsurface permeability over time is essential for sustainable energy production. However, fluid injection changes the underground temperature, pressure, rock stress, and chemistry, which can alter permeability and sometimes trigger earthquakes. Predicting these interconnected processes remains a key challenge. To address this, we combined high-temperature laboratory experiments with high-fidelity simulations to better understand how fractures in geothermal reservoirs evolve over time. Our experiments measured how fractures respond to stress, slip, slip rate, and chemical reactions under geothermal conditions. These data were integrated into coupled thermal-hydrological-mechanical-chemical and earthquake (THMC+E) models tailored to the Utah FORGE site. The validated modeling framework improves predictions of reservoir performance and seismic response and helps guide operational decisions. This work reduces technical risk and strengthens the scientific foundation needed to make geothermal energy a reliable and scalable clean energy resource.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Ultrafast Preparation of Nonequilibrium FeNi Spinels by Magnetic Induction Heating for Unprecedented Oxygen Evolution Electrocatalysis

Carbon-supported nanocomposites are attracting particular attention as high-performance, low-cost electrocatalysts for electrochemical water splitting. These are mostly prepared by pyrolysis and hydrothermal procedures that are time-consuming (from hours to days) and typically difficult to produce a nonequilibrium phase. Herein, for the first time ever, we exploit magnetic induction heating-quenching for ultrafast production of carbon-FeNi spinel oxide nanocomposites (within seconds), which exhibit an unprecedentedly high performance towards oxygen evolution reaction (OER), with an ultralow overpotential of only +260 mV to reach the high current density of 100 mA cm -2 . Experimental and theoretical studies show that the rapid heating and quenching process (ca. 10 3 K s -1 ) impedes the Ni and Fe phase segregation and produces a Cl-rich surface, both contributing to the remarkable catalytic activity. Results from this study highlight the unique advantage of ultrafast heating/quenching in the structural engineering of functional nanocomposites to achieve high electrocatalytic performance towards important electrochemical reactions.

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

GeoThermalCloud for EGS – An Open-source, User-friendly, Scalable AI Workflow for Modeling Enhanced Geothermal Systems

Enhanced Geothermal Systems (EGS) offer a vast potential to expand the use of geothermal energy. Heat is extracted from this engineered system by injecting relatively cold water into subsurface fractures, which are in contact with hot dry rock, and brought back to surface through production wells. Creating EGS requires improving the natural permeability of hot crystalline rocks. In this short conference paper, we present a reproducible workflow for modeling EGS. Our workflow called the GeoThermalCloud (GTC) for EGS, leverages recent advances in machine learning, deep learning, and high-performance computing. This GTC framework is currently being made open-source, user-friendly, and reproducible through python scripts as well as Google Colab/Jupyter Notebooks. This GTC for EGS modeling scripts are made available at https://github.com/SmartTensors/GeoThermalCloud.jl/tree/master/EGS and will constantly be updated to cater for geothermal community. Current GTC framework provides scripts to train deep learning (DL) models for techno-economics and data worth analysis. The Geothermal Design Tool (https://github.com/GeoDesignTool/GeoDT.git), a fast and simplified multi-physics solver, is used to develop a database for training DL models. This short paper provides details on the scripts to curate, process, and train DL models. The scripts can easily be modified to train on databases generated by other popular open-source simulators such as PFLOTRAN, STOMP, TOUGH, and GEOSX or commercial software such as ResFrac and COMSOL.

15 GEOTHERMAL ENERGY↗
DOE OSTI2022

Thermal Modulation of Gigahertz Surface Acoustic Waves on Lithium Niobate

Surface-acoustic-wave (SAW) devices have a wide range of applications in microwave signal processing. Microwave SAW components benefit from higher quality factors and much smaller crosstalk when compared to their electromagnetic counterparts. Efficient routing and modulation of SAWs are essential for building large-scale and versatile acoustic wave circuits. Here, we demonstrate integrated thermoacoustic modulators using two SAW platforms: bulk lithium niobate and thin-film lithium niobate on sapphire. In both approaches, the gigahertz-frequency SAWs are routed by integrated acoustic waveguides, while on-chip microheaters are used to locally change the temperature, and thus, control the phase of the SAW. Using this approach, we achieve phase changes of over 720° with the responsibility of 2.6°/mW for bulk lithium niobate and 0.52°/mW for lithium niobate on sapphire. Furthermore, we demonstrate amplitude modulation of SAWs using acoustic Mach-Zehnder interferometers. Our thermoacoustic modulators can enable reconfigurable acoustic signal processing for next-generation wireless communications and microwave systems.

42 ENGINEERING↗
DOE OSTI2024

Dissimilar Material Joining via Interlocking Metasurfaces

Background The integration of dissimilar materials poses a significant challenge in engineering, necessitating innovative solutions for robust and reliable joining. Interlocking metasurfaces (ILMs) are a new joining technology comprising arrays of autogenous features patterned across two surfaces that interlock to form robust structural joints. Objective Here, this study elucidates the factors influencing the tensile performance of ILM joints formed between dissimilar materials. Methods We employed parametric optimization to identify optimal unit cell geometries for maximal yield strength based on the hypothesis that the elastic tensile properties of the materials are the primary determinants of tensile performance. Experimental validation was performed by mechanically testing the theorized optimal ILM geometry and a range of ILM geometries to capture the overall behavior trends of joints between two additively manufactured polymers, VeroPureWhite (VW) and RGDA8430-DM (8430). Results Experimental validation of optimized designs revealed that additional factors, e.g. flexural strength and localized plasticity, also strongly influenced the tensile performance of T-slot ILMs joining dissimilar materials. The proposed optimal design remained the best performer. Conclusions This study demonstrates the viability of ILMs as a joining method for dissimilar materials. ILMs can join dissimilar materials with no loss in joint yield strength compared to joints composed solely of the weaker of the two constitutive materials. ILMs demonstrated their potential as a versatile and effective joining technology in diverse engineering applications.

Elbrecht, Benjamin James [Sandia National Laborato↗
DOE OSTI2024

Measuring the density, viscosity, and surface tension of molten titanates using electrostatic levitation in microgravity

Rare earth and barium titanates are useful as ferroelectric, dielectric, and optical materials. Measurements of their thermophysical properties in the liquid state can help guide melt processing technologies for their manufacture and advance understanding of fragile liquids' behavior and glass formation. Here, we report the density, thermal expansion, viscosity, and surface tension of molten BaTi 2 O 5 , BaTi 4 O 9 , and 83TiO 2 -17RE 2 O 3 (RE = La or Nd). Measurements were made using electrostatic levitation and droplet oscillation techniques in microgravity, which provide access to quiescent liquid droplets and deep supercooling of 510–815 K below the equilibrium melting points. Densities were measured over 900–2400 K. Viscosities were similar for all four compositions, increasing from ~10 mPa s near 2100 K to ~30 mPa s near 1750 K. Surface tensions were 450–490 dyn cm -1 for the rare earth titanates and 383–395 dyn cm -1 for the barium titanates; surface tensions of all compositions had small or negligible temperature dependence over 1700–2200 K. In conclusion, for solids recovered after melt quenching, x-ray microtomography revealed the fracture mechanics in crystalline products and minimal internal porosity in glass products, likely arising from entrapped gas bubbles. Internal microstructures were generally similar for products processed either in microgravity or in a terrestrial aerodynamic levitator.

42 ENGINEERING↗
DOE OSTI2023

Prediction of alkaline earth metal ion adsorption on goethite for various background electrolytes with the CD-MUSIC model

As water scarcity drives the use of more saline water sources, contaminant fate and transport models must capture the impact of high concentrations of alkaline earth metal ions (AEMs) and background electrolytes in these more complex waters. By utilizing macroscopic adsorption data from various electrolyte systems, a Charge Distribution – Multisite Complexation (CD-MUSIC) model, capable of incorporating electrolyte adsorption, was able to accurately simulate the adsorption behavior of alkaline earth metal ions onto goethite. The modeling effort was guided by previous spectroscopic and surface complexation modeling of alkaline earth metal adsorption and built on previous CD-MUSIC modeling that accounted for changes in crystal face contributions to the surface site density as a function of specific surface area. Further, the model was constrained to consider only two dominant surface complex species for each metal ion adsorption reaction. These two species were selected from 44 possible species through objective curve fitting of single-solute macroscopic adsorption data. While most of the alkaline earth metal surface complexes formed outer-sphere complexes at the goethite surface, an inner-sphere species was utilized for Mg 2+ . With the surface complex species and equilibrium constants obtained from this study, the calibrated model successfully predicted alkaline earth metal ion adsorption over a wide range of solution and surface conditions; the model predictions encompassed a wide range of pH (5–11), solute/solid ratio (1.37 × 10 -5 – 8.33 × 10 -4 mol -solute /g -solid ), ionic strengths (0.01 M – 0.7 M), and background electrolytes (Na + , Cs + , Rb + , Cl - , and NO 3 - ) using the same crystal face contribution methodology for site density, capacitance values, and surface acidity constants adopted for proton and cadmium adsorption in previous work (Han and Katz, 2019). Model simulations for a range of background water chemistries demonstrated the potential for Mg 2+ to reduce Cd 2+ adsorption to goethite in model seawater and oil- and gas-produced waters.

42 ENGINEERING↗
DOE OSTI2020

Performance evaluation of surface riding wave energy converter with linear electric generator

In this work, we devised a new WEC (wave energy converter) called SR-WEC (Surface Riding WEC). The SR-WEC consists of two bodies: the outer cylinder with an armature assembly (body #1) and a magnet assembly (body #2) sliding inside the armature. For the SR-WEC, the relative sliding displacement and velocity are caused by gravity acceleration and the outer cylinder's motions, and they lead to electrical power generation. To evaluate its performance, a numerical simulation tool was developed, which solves the fully-coupled floater-mooring-generator dynamics. During the developing stage, the appropriate hydrodynamics model, sliding mechanics model, mooring dynamics model, and LEG (linear electric generator) electro-magnetic model were independently developed and then fully coupled in time domain to account for the cross-coupling interactions among them. Then, the developed simulation tool was verified component by component against various laboratory tests. Subsequently, systematic parametric studies were conducted with several important design parameters under various wave conditions to enhance power generation. After that, the average output power was evaluated in enlarged operational wave conditions. The present SR-WEC is particularly designed to be efficient at low sea states, which is good since they cover the majority of typical annual sea states.

42 ENGINEERING↗
DOE OSTI2022

In-plasma photo-assisted etching of Si with chlorine aided by an external vacuum ultraviolet source

Photo-assisted etching of p-type Si was previously found to occur in a chlorine-containing, Faraday-shielded, inductively coupled plasma (ICP), and this was attributed to the vacuum ultraviolet (VUV) light generated by the plasma. Other causes for the very high etching rates were ruled out, including ion bombardment. In the present study, the substrate in the main Cl2/Ar ICP was subjected to extra VUV light that was generated in an independently controlled, auxiliary Ar/He ICP in tandem with the main ICP. The ICPs were separated by a tungsten mesh and a bundle of high-aspect-ratio quartz tubes in a honeycomb configuration. There was no measurable perturbation of the main plasma by the auxiliary plasma. The etching rate was found to be enhanced by 11%–51% with the additional VUV light provided by the auxiliary ICP. With absolute measurements of the auxiliary ICP photon flux at the sample surface, as described elsewhere, incredibly large etching yields of 90–240 Si atoms per photon were obtained. It is argued that etching is not a result of electron–hole pair formation but is instead ascribed to a photocatalytic chain reaction.

42 ENGINEERING↗
DOE OSTI2020

Energy Release Rate Approximation for Small Surface Cracks in Three-Dimensional Domains Using the Topological Derivative

The topological derivative describes the variation of a response functional with respect to infinitesimal changes in topology, such as the introduction of an infinitesimal crack or hole. In this three-dimensional fracture mechanics work, we propose an approximation of the energy release rate field associated with a small surface crack of any boundary location, direction, and orientation combination using the topological derivative. Furthermore, this work builds on the work of Silva et al. (“Energy Release Rate Approximation for Small Surface-Breaking Cracks Using the Topological Derivative,” J. Mech. Phys. Solids 59(5), pp. 925–939), in which the authors proposed an approximation of the energy release rate field which was limited to two-dimensional domains. The proposed method is computationally advantageous because it only requires a single analysis. By contrast, current boundary element and finite element-based methods require an analysis for each crack length-location-direction-orientation combination. Furthermore, the proposed method is evaluated on the non-cracked domain, obviating the need for refined meshes in the crack tip region.

42 ENGINEERING↗
DOE OSTI2021

Nucleobase-Functionalized Poly(alkylthiophene)s: One-Pot, Sequential Direct Arylation Polymerization and Deprotection, and Surface Modification for Oil–Water Separations

Direct arylation polymerization (DArP) has emerged as an environmentally friendly, atom efficient method of synthesizing a variety of conjugated polymers. In this work, we report a one-pot approach consisting of DArP followed by Boc deprotection to synthesize a functional, surface-active adenine-containing poly(alkylthiophene). Careful control over the polymerization temperature enables the one-pot polymerization and deprotection strategy for synthesis, with quantitative (>99%) Boc deprotection achieved in 24 h. This temperature-controlled synthesis method reduces extra purification and isolation steps, which makes the total synthesis more efficient and practical, and allows higher molecular weight polymer to be made. We quantify the hydrogen bonding ability of the resulting adenine-containing polythiophene, T Ad -tT 4h , by 1 H NMR host–guest titration studies and analyze the results with the Benesi–Hildebrand model, yielding an association constant of 18.7 M –1 between alkylated thymine and T Ad -tT 4h . We demonstrate that T Ad -tT 4h robustly modifies the surface of cellulosic filter paper (CFP), and the modified cellulosic filter paper, CFP-T Ad -tT 4h , is an effective oil–water separatory filter with superhydrophobic properties (water contact angle (CA) ~151°). The utility of hydrogen bonding interactions between adenine and cellulose highlights the importance of side-chain engineering for creating functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Experimental investigation of surface roughness/wettability pattern effect on crystallization fouling over falling-film flow

In many industries, including desalination, scaling in heat exchangers is a persistent issue, and most methods of scaling control involve environmentally hazardous chemical additives. Exploiting the effects of surface features and flow-imposed shear on salt deposition might introduce a new approach to scale management, opening the possibility of self-cleaning surfaces. In this work, we experimentally explore surface roughness and wettability patterns interaction with salt deposition and flow shear. Heat transfer and scale mass deposition on flat surfaces are measured during thin-film evaporation of calcium sulfate solution. A wide range of surface roughness (0.027–2.66 μm) is studied at fixed flow and heat flux conditions. Due to improved mixing, heat transfer is enhanced with rougher surfaces initially; however, degrades more quickly than smoother surfaces. Following a period of initial mass deposition fluctuation, a steady scaling stage is observed, with rough surfaces scaling more than smooth surfaces. Wettability patterned surfaces can suppress crystal nucleation without sacrificing overall surface wetting, resulting in antifouling performance and heat transfer enhancement. Scale mass deposition on a patterned surface is reduced by 60 %, and 27 % heat transfer improvement over the baseline surface is found. Furthermore, this study provides guidance to surface manipulation for heat transfer improvement and fouling mitigation.

42 ENGINEERING↗
DOE OSTI2020

Enhanced activity and stability of MgO-promoted Ni/Al 2 O 3 catalyst for dry reforming of methane: Role of MgO

Highly dispersed nickel nanoparticles (NPs) were deposited on Al 2 O 3 NPs by atomic layer deposition (ALD). Various amounts of MgO were loaded on Ni/Al 2 O 3 catalysts by the incipient wetness (IW) method for dry reforming of methane. Fresh and used catalysts were systematically characterized to reveal the effects of MgO on the catalytic performance. MgO was found to increase the basic amount and basic strength of catalyst surfaces, which provided additional surface oxygen species and assisted the adsorption and activation of CO 2 . Although the formation of NiO-MgO solid solution, during the calcination of incipient wetness, did not improve the overall reducibility, the Ni NPs from NiO-MgO solid solution after reduction formed an intimate interaction with MgO, which could inhibit Ni NPs from sintering and provide sufficient metal-support interface for CO 2 activation. The MgO-promoted Ni/Al 2 O 3 reached a methane reforming rate of 1780 L CH4 g Ni -1 h -1 at 850 °C, which is 26% more than that of the pristine Ni/Al 2 O 3 . Finally, the higher CO 2 activity enhanced the oxidation rate of the surface carbon generated from side-reactions, thereby resulting in a higher reforming rate and inhibiting coke formation, especially the detrimental graphitic encapsulating carbon on the active nickel surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗