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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Visually resolving the direct Z-scheme heterojunction in CdS@ZnIn 2 S 4 hollow cubes for photocatalytic evolution of H 2 and H 2 O 2 from pure water

We report the direct Z-scheme heterojunction has been recently emerging as an appealing architecture for photocatalysts design. Its efficiency depends on the interfacial and structural features of the photocatalysts. Herein, the two-dimensional ZnIn 2 S 4 nanosheets are grown on the surface of CdS hollow cubes to construct the CdS@ZnIn 2 S 4 hierarchical hollow photocatalysts with chemically bonded interface. The visualized measurements based on spatial-resolved surface photovoltage spectroscopy, combined with other spectroscopic and simulation investigations, clearly disclose that the CdS@ZnIn 2 S 4 hollow cubes constitute a highly efficient direct Z-scheme system. This accounts for the stoichiometric generation of H 2 and H 2 O 2 from pure water observed for the CdS@ZnIn 2 S 4 sulfide-only photocatalysts under visible light irradiation with an apparent quantum efficiency of 1.63 % at 400 nm. The present work demonstrates an effective protocol to achieve comprehensive insights into the charge transfer route at semiconductor heterojunction, and offers a viable way for constructing efficient sulfide-only photocatalysts for driving water splitting reaction.

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

Roles of kaolinite-oil-gas molecular interactions in hydrogen storage within depleted reservoirs

Hydrogen is a clean alternative to fossil fuels, emitting only water vapor during combustion. In a future hydrogen economy, large-scale storage will be an important component of the supply chain. Due to its low volumetric density, conventional surface storage methods are inadequate. Underground hydrogen storage (UHS) offers a viable solution, enabling the storage of millions of cubic meters. Among potential geological sites, including salt caverns, aquifers, and depleted gas reservoirs, depleted oil reservoirs show promise. Studying hydrogen interactions with residual oil and reservoir minerals is vital for understanding the properties of hydrogen and the reservoir post-injection. In this work, we employed molecular dynamics simulations to gain molecular-level insights into these interactions. We investigated hydrogen dissolution in oil, adsorption at kaolinite/oil interfaces, the role of CO 2 as a cushion gas, and the influence of kaolinite’s hydrophobicity on H 2 behavior. The main findings include: (1) hydrogen dissolves more in oil than in water, (2) the introduction of CO 2 suppresses hydrogen dissolution in oil and reduces the interfacial tension (IFT) between oil and gas, (3) CO 2 decreases H 2 partitioning near kaolinite surfaces due to its strong affinity for the hydrophilic gibbsite surface of kaolinite, and (4) CO 2 is more effective than H 2 in reducing IFT between kaolinite and the oil–gas mixture. These findings emphasize the effectiveness of CO 2 as a cushion gas and the important role of clay hydrophobicity in UHS, providing insights that are challenging to obtain experimentally.

08 HYDROGEN↗
DOE OSTI2022

Wickability-optimized textured liquid-desiccant air dehumidifiers for independent moisture management in energy-efficient buildings

Liquid-desiccant-based air conditioning systems are envisioned to enable independent humidity management, thereby improving the energy efficiency of future buildings. Existing liquid-desiccant-based air conditioning concepts, however, suffer from a poor liquid flow distribution deteriorating moisture removal rate. They are consequently flooded with the liquid-desiccant solution, which significantly degrades the energy efficiency of the dehumidification process. Here, in this work, the capillary forces and wickability effect of textured air dehumidifier surfaces are altered to minimize the liquid-desiccant flow rate of the fully wetted state, thereby transforming the physics of interfacial desiccant flow distribution. Consequently, the wickability-optimized air dehumidifier surface maximizes both moisture removal rate and dehumidification energy efficiency. It was interestingly found that the length scale of a textured air dehumidifier surface concept is optimized at an intermediate pattern density. Dry solid-air menisci appear at length scales exceeding the optimum pattern distance while the effective liquid–air interfacial area is reduced at smaller length scales, both of which degrade the moisture removal rate. At the optimum pattern density, the effective liquid–air interfacial area increases with the solution flow rate, thereby increasing the dehumidification rate. At a water vapor pressure potential of 3 kPa and a solution flow rate of 2.8 g/s, experimental results indicated a moisture removal rate of 0.16 g/m2-s for a textured surface concept with a capillary length scale of 3 mm, a 28% improvement compared with that of smooth-plate dehumidifier surfaces. A high moisture removal rate of the textured surface at a low desiccant flow rate led to a high thermal efficiency of 0.75 at a water vapor pressure potential of 5.6 kPa and a LiBr flow rate of 2.8 g/s. The insights gained from the present study accelerate the development of advanced textured surface concepts for next-generation liquid-desiccant-based air dehumidification systems offering independent humidity management for future energy-efficient buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2020

Direct Observation of Liquid Crystal Droplet Configurational Transitions using Optical Tweezers

Liquid crystals (LCs) are easily influenced by external interactions, particularly at interfaces. When rod-like LC molecules are confined to spherical droplets, they experience a competition between interfacial tension and elastic deformations. The configuration of LCs inside a droplet can be controlled using surfactants that influence the interfacial orientation of the LC molecules in the oil-phase of an oil in water emulsion. Here, we used the surfactant sodium dodecyl sulfate (SDS) to manipulate the orientation of 5CB molecules in a polydisperse emulsion and examined the configuration of the droplets as a function of SDS concentration. We triggered pronounced morphological transitions by altering the SDS concentration while observing an individual LC droplet held in place using an optical tweezer. We compared the experimental configuration changes to predictions from simulations. Finally, we observed a hysteresis in the SDS concentration that induced the morphological transition from radial to bipolar and back as well as a fluctuations in the configuration during the transition.

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

Heat dissipation systems with hygroscopic working fluid

A heat dissipation system apparatus and method of operation using hygroscopic working fluid for use in a wide variety of environments for absorbed water in the hygroscopic working fluid to be released to minimize water consumption in the heat dissipation system apparatus for effective cooling in environments having little available water for use in cooling systems. The system comprises a low-volatility, hygroscopic working fluid to reject thermal energy directly to ambient air. The low-volatility and hygroscopic nature of the working fluid prevents complete evaporation of the fluid and a net consumption of water for cooling, and direct-contact heat exchange allows for the creation of large interfacial surface areas for effective heat transfer. Specific methods of operation prevent the crystallization of the desiccant from the hygrosopic working fluid under various environmental conditions.

42 ENGINEERING↗
DOE OSTI2023

Heat dissipation systems with hygroscopic working fluid

A heat dissipation system apparatus and method of operation using hygroscopic working fluid for use in a wide variety of environments for absorbed water in the hygroscopic working fluid to be released to minimize water consumption in the heat dissipation system apparatus for effective cooling in environments having little available water for use in cooling systems. The system comprises a low-volatility, hygroscopic working fluid to reject thermal energy directly to ambient air. The low-volatility and hygroscopic nature of the working fluid prevents complete evaporation of the fluid and a net consumption of water for cooling, and direct-contact heat exchange allows for the creation of large interfacial surface areas for effective heat transfer. Specific methods of operation prevent the crystallization of the desiccant from the hygrosopic working fluid under various environmental conditions.

Martin, Christopher L.↗
DOE OSTI2021

Surfactants are Ineffective for Reducing Imbibition of Water-Based Fracturing Fluids in Deep Gas Reservoirs

Minimizing loss of injected hydraulic fracturing fluids into shale along fracture-matrix boundaries is desired because imbibed water restricts gas production and wastes valuable water resources. This problem has motivated the addition of surfactants into water-based hydraulic fracturing fluids in order to reduce the capillary driving force for imbibition. Here, we show that reduction in interfacial tension and wettability alteration has negligible ability to reduce imbibition in deep gas reservoirs. The effectiveness of altering capillary forces acting at the wetting front also depends on the injection pressure acting at the fracture-matrix boundary. The pressure at the interface between the fracture and the shale matrix is constrained between the reservoir pore pressure and formation pressure (rock fracture pressure, also known as breakdown pressure of the rock) and increases with depth to magnitudes that greatly exceed that of capillary pressures. Furthermore, the analyses presented here show that even maximum alteration of interfacial properties that result in strongly hydrophobic interactions between the fracturing fluid and reservoir rock is incapable of significantly reducing imbibition in deep reservoirs. Instead of using surfactants, this analysis points to decreases in wellbore shut-in pressures and shut-in times as practical options for reducing imbibition losses of water-based fluids.

03 NATURAL GAS↗
NASA NTRS1991

Characteristics of the Martian atmosphere surface layer

Researchers extend elements of various terrestrial boundary layer models to Mars in order to estimate sensible heat, latent heat, and momentum fluxes within the Martian atmospheric surface layer. To estimate the molecular viscosity and thermal conductivity of a CO2-H2O gas mixture under Martian conditions, parameterizations were developed. Parameterizations for specific heat and and binary diffusivity were also determined. The Prandtl and Schmidt numbers derived from these thermophysical properties were found to range from 0.78 - 1.0 and 0.47 - 0.70, respectively, for Mars. Brutsaert's model for sensible and latent heat transport within the interfacial sublayer for both aerodynamically smooth and rough airflow was experimentally tested under similar conditions, validating its application to Martian conditions. For the surface sublayer, the researchers modified the definition of the Monin-Obukhov length to properly account for the buoyancy forces arising from water vapor gradients in the Martian atmospheric boundary layer. This length scale was then utilized with similarity theory turbulent flux profiles with the same form as those used by Businger et al. and others. It was found that under most Martian conditions, the interfacial and surface sublayers offer roughly comparable resistance to sensible heat and water vapor transport and are thus both important in determining the associated fluxes.

Clow, G. D.↗
DOE OSTI2020

Liquid-phase turbulence measurements in air-water two-phase flows using particle image velocimetry

Liquid-phase turbulence plays a vital role in determining various gas-liquid two-phase flow parameters, such as void fraction distribution, bubble morphology, bubble-bubble interactions, and interfacial area concentration. In this study, a two-phase flow database including both the gas- and liquid-phases measurements was developed focusing on three bubbly flow conditions in an air-water two-phase flow loop with a vertical one-inch diameter circular pipe test section. A particle image velocimetry (PIV) system integrating an optical phase separation method, i.e., the planar laser-induced fluorescence (PLIF) technique using fluorescent particles and optical filtration, was applied to measure the liquid-phase turbulence information, including the time-averaged velocity, Reynolds stress, and turbulent kinetic energy for the liquid phase. The PIV measurements were taken at three ports along the test section at 14.5, 51.5, and 88.5 pipe inner diameters downstream of a bubble injector. In addition, a double-sensor conductivity probe was used to measure radial distributions of the local time-averaged void fraction and gas velocity. The measured liquid-phase turbulence was used to benchmark Sato's turbulence model considering the bubble-induced shear stress for the three tested bubbly flows. The benchmark results showed good agreement between the PIV measurements and model predictions. Lastly, in the two bubbly flows tested that have low void fractions being less than 3%, the effect of the bubble-induced turbulence was found not significant. However, the bubble-induced shear stress becomes important with the increase of the void fraction.

42 ENGINEERING↗
DOE OSTI2022

Interfacial Assembly and Jamming of Soft Nanoparticle Surfactants into Colloidosomes and Structured Liquids

Nanoparticle surfactant (NPS) offers a powerful strategy to generate all-liquid constructs that integrate the inherent properties of the NPs into 3D architectures. In this report using the co-assembly of fluorescent polymeric nanoparticles and amine-functionalized polyhedral oligomeric silsesquioxane, the assembly and jamming behavior of a new type of NPS at the oil-water interface is uncovered. Unlike "solid" inorganic nanoparticles, "soft" polymeric nanoparticles can reorganize when jammed, leading to a relaxation and deformation of the interfacial assemblies, for example, the 3D printed sugar-coated haw stick-like liquid tubules. With NPS serving as emulsifiers, stable Pickering emulsions are prepared that can be converted into robust colloidosomes with pH responsiveness, showing numerous potential applications for encapsulation and controlled release.

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

Material Design Strategies for Recovery of Critical Resources from Water

Population growth, urbanization, and decarbonization efforts are collectively straining the supply of limited resources that are necessary to produce batteries, electronics, chemicals, fertilizers, and other important products. Securing the supply chains of these critical resources via the development of separation technologies for their recovery represents a major global challenge to ensure stability and security. Surface water, groundwater, and wastewater are emerging as potential new sources to bolster these supply chains. Recently, a variety of material-based technologies have been developed and employed for separations and resource recovery in water. Judicious selection and design of these materials to tune their properties for targeting specific solutes is central to realizing the potential of water as a source for critical resources. Here, the materials that are developed for membranes, sorbents, catalysts, electrodes, and interfacial solar steam generators that demonstrate promise for applications in critical resource recovery are reviewed. In addition, a critical perspective is offered on the grand challenges and key research directions that need to be addressed to improve their practical viability.

36 MATERIALS SCIENCE↗
DOE OSTI2022

U(VI) binding onto electrospun polymers functionalized with phosphonate surfactants

We previously observed that phosphonate functionalized electrospun nanofibers can uptake U(VI), making them promising materials for sensing and water treatment applications. Here, we investigate the optimal fabrication of these materials and their mechanism of U(VI) binding under the influence of environmentally relevant ions (e.g., Ca 2+ and CO 3 2- ). We found that U(VI) uptake was greatest on polyacrylonitrile (PAN) functionalized with longer-chain phosphonate surfactants (e.g., hexa- and octadecyl phosphonate; HDPA and ODPA, respectively), which were better retained in the nanofiber after surface segregation. Subsequent uptake experiments to better understand specific solid-liquid interfacial interactions were carried out using 5 mg of HDPA-functionalized PAN mats with 10 μM U at pH 6.8 in four systems with different combinations of solutions containing 5 mM calcium (Ca 2+ ) and 5 mM bicarbonate (HCO 3 -). U uptake was similar in control solutions containing no Ca 2+ and HCO 3 - (resulting in 19 ± 3% U uptake), and in those containing only 5 mM Ca2+ (resulting in 20 ± 3% U uptake). A decrease in U uptake (10 ± 4% U uptake) was observed in experiments with HCO 3 -, indicating that UO 2 -CO 3 complexes may increase uranium solubility. Results from shell-by-shell EXAFS fitting, aqueous extractions, and surface-enhanced Raman scattering (SERS) indicate that U is bound to phosphonate as a monodentate inner sphere surface complex to one of the hydroxyls in the phosphonate functional groups. New knowledge derived from this study on material fabrication and solid-liquid interfacial interactions will help to advance technologies for use in the in-situ detection and treatment of U in water.

42 ENGINEERING↗
DOE OSTI2021

Modulating Interactions between Molten Polystyrene and Porous Solids Using Atomic Layer Deposition

Understanding and modulating the interactions between molten polymers and porous solids is important for numerous processes and phenomena including catalytic conversion of polymers and fabrication of nanocomposites and nanostructured materials. Although changing the surface composition of pores would enable modulation of interactions between polymer and nanoporous solids, it is challenging to achieve such a control without inducing significant changes to the size and structure of nanopores. In this work, we demonstrate that the interactions between molten polystyrene (PS) and disordered packings of SiO 2 nanoparticles (NPs) can be modulated by changing the surface composition of the NPs using atomic layer deposition (ALD). A disordered packing of silica NPs is modified with varying surface coverages of TiO 2 , WO 3 and CaCO 3 , with coverages estimated by the mass gain and the refractive index change of NP packings. Based on the time required to fully infiltrate these ALD-modified NP packings via capillarity, the contact angles for PS on different surfaces prepared via ALD are determined. The contact angle gradually changes from that of pure SiO 2 to that of the fully covered surfaces. The contact angles for PS on SiO 2 , TiO 2 , WO 3 and CaCO 3 are found to be 20°, 62°, 70° and 10°, respectively. Interestingly, the contact angles and interfacial energies between PS and the ALD-modified surfaces do not correlate strongly with the water contact angle of these surfaces; thus, caution must be exercised in predicting how a polymer would wet or interact with porous solids solely based on their hydrophilicity. Furthermore, the method presented in this work can be extended to study the interactions between a wide range of polymers and surfaces in porous media, which will have important implications for designing new catalytic materials for polymer upcycling reactions as well as novel NP-polymer composite films and membranes with enhanced mechanical and transport properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Protein Adhesion on Semi-Fluorinated Polystyrene Surfaces in Static and Dynamic Measurements

Reducing protein adhesion is a critical strategy in fouling-resistant material innovation, with broad applications spanning biomedical and healthcare devices, biosensors, industrial and environmental systems, and other important technological domains. Here, in this study, we elucidated protein adhesion behavior on polystyrene-based thin films by neutron reflectometry (NR) and quartz crystal microbalance with dissipation (QCM-D), using both lysozyme and bovine serum albumin (BSA) as model proteins. To this end, semifluorinated polystyrene thin films with gradient wettability and surface energy were fabricated through dry processing using plasma oxidation and gas-phase deposition. Although it is believed that a fully fluorinated alkyl chain offers extremely low surface energy, thus rejecting foulants, and has been used in many fouling-resistant surface designs, enhanced protein–surface interactions were observed consistently in NR and QCM-D results, due to the combined effects of surface morphology and chemistry. On the contrary, depositing shorter fluorinated silane onto a hydrophilic PS surface contributed to a more homogeneous nanoscale fluorine coating, resulting in less initial protein adsorption and improved surface recovery. Comparative analysis of proteins with different sizes on the nanopatterned semifluorinated surface revealed the influence of molecular characteristics on surface interactions. Lysozyme, being smaller and more compact, showed faster adsorption kinetics and higher surface coverage but largely reversible binding, whereas BSA, with its larger and more flexible structure, formed broader and more stable interfacial layers. This study fills the gap in understanding protein adhesion within the range of hydrophobicity (water contact angle ∼90°), as current strategies often associate with extreme hydrophilic and superhydrophobic surfaces due to hydration or low-surface-energy rejection mechanisms, respectively. It also provides in-depth insights into current combinatorial fouling-resistant surface design.

Yuan, Yue [Oak Ridge National Laboratory (ORNL), O↗
DOE OSTI2022

Deep learning-based quasi-continuum theory for structure of confined fluids

Predicting the structural properties of water and simple fluids confined in nanometer scale pores and channels is essential in, for example, energy storage and biomolecular systems. Classical continuum theories fail to accurately capture the interfacial structure of fluids. In this work, we develop a deep learning-based quasi-continuum theory (DL-QT) to predict the concentration and potential profiles of a Lennard-Jones (LJ) fluid and water confined in a nanochannel. The deep learning model is built based on a convolutional encoder–decoder network (CED) and is applied for high-dimensional surrogate modeling to relate the fluid properties to the fluid–fluid potential. The CED model is then combined with the interatomic potential-based continuum theory to determine the concentration profiles of a confined LJ fluid and confined water. Further, we show that the DL-QT model exhibits robust predictive performance for a confined LJ fluid under various thermodynamic states and for water confined in a nanochannel of different widths. The DL-QT model seamlessly connects molecular physics at the nanoscale with continuum theory by using a deep learning model.

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

A Deep Potential model for liquid–vapor equilibrium and cavitation rates of water

Computational studies of liquid water and its phase transition into vapor have traditionally been performed using classical water models. Here, we utilize the Deep Potential methodology—a machine learning approach—to study this ubiquitous phase transition, starting from the phase diagram in the liquid–vapor coexistence regime. The machine learning model is trained on ab initio energies and forces based on the SCAN density functional, which has been previously shown to reproduce solid phases and other properties of water. Here, we compute the surface tension, saturation pressure, and enthalpy of vaporization for a range of temperatures spanning from 300 to 600 K and evaluate the Deep Potential model performance against experimental results and the semiempirical TIP4P/2005 classical model. Moreover, by employing the seeding technique, we evaluate the free energy barrier and nucleation rate at negative pressures for the isotherm of 296.4 K. Further, we find that the nucleation rates obtained from the Deep Potential model deviate from those computed for the TIP4P/2005 water model due to an underestimation in the surface tension from the Deep Potential model. From analysis of the seeding simulations, we also evaluate the Tolman length for the Deep Potential water model, which is (0.091 ± 0.008) nm at 296.4 K. Finally, we identify that water molecules display a preferential orientation in the liquid–vapor interface, in which H atoms tend to point toward the vapor phase to maximize the enthalpic gain of interfacial molecules. We find that this behavior is more pronounced for planar interfaces than for the curved interfaces in bubbles. This work represents the first application of Deep Potential models to the study of liquid–vapor coexistence and water cavitation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗