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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

The first comprehensive phylogenetic and biochemical analysis of NADH diphosphatases reveals that the enzyme from Tuber melanosporum is highly active towards NAD +

Nudix (for nucleoside diphosphatases linked to other moieties, X) hydrolases are a diverse family of proteins capable of cleaving an enormous variety of substrates, ranging from nucleotide sugars to NAD+-capped RNAs. Although all the members of this superfamily share a common conserved catalytic motif, the Nudix box, their substrate specificity lies in specific sequence traits, which give rise to different subfamilies. Among them, NADH pyrophosphatases or diphosphatases (NADDs) are poorly studied and nothing is known about their distribution. To address this, we designed a Prosite-compatible pattern to identify new NADDs sequences. In silico scanning of the UniProtKB database showed that 3% of Nudix proteins were NADDs and displayed 21 different domain architectures, the canonical architecture (NUDIX-like_zf-NADH-PPase_NUDIX) being the most abundant (53%). Interestingly, NADD fungal sequences were prominent among eukaryotes, and were distributed over several Classes, including Pezizomycetes. Unexpectedly, in this last fungal Class, NADDs were found to be present from the most common recent ancestor to Tuberaceae, following a molecular phylogeny distribution similar to that previously described using two thousand single concatenated genes. Finally, when truffle-forming ectomycorrhizal Tuber melanosporum NADD was biochemically characterized, it showed the highest NAD+/NADH catalytic efficiency ratio ever described.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Modeling root system growth around obstacles

State-of-the-Art models of Root System Architecture (RSA) do not allow simulating root growth around rigid obstacles. Yet, the presence of obstacles can be highly disruptive to the root system. We grew wheat seedlings in sealed petri dishes without obstacle and in custom 3D-printed rhizoboxes containing obstacles. Time-lapse photography was used to reconstruct the wheat root morphology network. We used the reconstructed wheat root network without obstacle to calibrate an RSA model implemented in the R-SWMS software. The root network with obstacles allowed calibrating the parameters of a new function that models the influence of rigid obstacles on wheat root growth. Experimental results show that the presence of a rigid obstacle does not affect the growth rate of the wheat root axes, but that it does influence the root trajectory after the main axis has passed the obstacle. The growth recovery time, i.e. the time for the main root axis to recover its geotropism-driven growth, is proportional to the time during which the main axis grows along the obstacle. Qualitative and quantitative comparisons between experimental and numerical results show that the proposed model successfully simulates wheat RSA growth around obstacles. Our results suggest that wheat roots follow patterns that could inspire the design of adaptive engineering flow networks.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Multiquanta flux jumps in superconducting fractal

We study the magnetic field response of millimeter scale fractal Sierpinski gaskets (SG) assembled of superconducting equilateral triangular patches. Directly imaged quantitative induction maps reveal hierarchical periodic filling of enclosed void areas with multiquanta magnetic flux, which jumps inside the voids in repeating bundles of individual flux quanta Φ 0 . The number N s of entering flux quanta in different triangular voids of the SG is proportional to the linear size s of the void, while the field periodicity of flux jumps varies as 1/s. We explain this behavior by modeling the triangular voids in the SG with effective superconducting rings and by calculating their response following the London analysis of persistent currents, J s , induced by the applied field H a and by the entering flux. With changing H a , J s reaches a critical value in the vertex joints that connect the triangular superconducting patches and allows the giant flux jumps into the SG voids through phase slips or multiple Abrikosov vortex transfer across the vertices. The unique flux behavior in superconducting SG patterns, may be used to design tunable low-loss resonators with multi-line high-frequency spectrum for microwave technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Current-modulated optical properties of vanadium dioxide thin films in the phase transition region

Vanadium dioxide (VO{sub 2}) is a correlated electron material which undergoes an insulator-metal transition proximal to room temperature. The large change of optical properties across this phase transition is promising for tunable optical and optoelectronic devices especially at infrared frequencies. We demonstrate the ability to locally tune the optical properties on the micron scale through a simple design consisting of two electrodes patterned on a VO{sub 2} thin film. By current injection between the electrodes, a localized conducting path (metallic phase) can be formed within the insulating background. The width of the conducting path can be controlled by varying the applied current. Fourier transform infrared imaging shows that this current-modulated reflectance changes significantly over a distance on the order of the wavelength in the mid-infrared spectral range.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Enhanced lithium ion storage in nanoimprinted carbon

Disordered carbons processed from polymers have much higher theoretical capacity as lithium ion battery anode than graphite, but they suffer from large irreversible capacity loss and have poor cyclic performance. Here, a simple process to obtain patterned carbon structure from polyvinylpyrrolidone was demonstrated, combining nanoimprint lithography for patterning and three-step heat treatment process for carbonization. The patterned carbon, without any additional binders or conductive fillers, shows remarkably improved cycling performance as Li-ion battery anode, twice as high as the theoretical value of graphite at 98 cycles. Localized electrochemical strain microscopy reveals the enhanced lithium ion activity at the nanoscale, and the control experiments suggest that the enhancement largely originates from the patterned structure, which improves surface reaction while it helps relieving the internal stress during lithium insertion and extraction. This study provides insight on fabricating patterned carbon architecture by rational design for enhanced electrochemical performance.

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

Unidirectional distributed acoustic reflection transducers for quantum applications

Recent significant advances in coupling superconducting qubits to acoustic wave resonators have led to demonstrations of quantum control of surface and bulk acoustic resonant modes as well as Wigner tomography of quantum states in these modes. These advances were achieved through the efficient coupling afforded by piezoelectric materials combined with GHz-frequency acoustic Fabry-Perot cavities. Quantum control of itinerant surface acoustic waves appears in reach but is challenging due to the limitations of conventional transducers in the appropriate gigahertz-frequency band. In particular, gigahertz-frequency unidirectional transducers would provide an important addition to the desired quantum toolbox, promising unit efficiency with directional control over the surface acoustic wave emission pattern. Here, we report the design, fabrication, and experimental characterization of unidirectional distributed acoustic reflection transducers demonstrating a high transduction frequency of 4.8GHz with a peak directivity larger than 25dB and a directivity greater than 15dB over a bandwidth of 17MHz. A numerical model reproduces the main features of the transducer response quite well, with ten adjustable parameters (most of which are constrained by geometric and physical considerations). Finally, this represents a significant step toward quantum control of itinerant quantum acoustic waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Superresolution fluorescence mapping of single-nanoparticle catalysts reveals spatiotemporal variations in surface reactivity

For the practical application of nanocatalysts, it is desirable to understand the spatiotemporal fluctuations of nanocatalytic activity at the single-nanoparticle level. Here we use time-lapsed superresolution mapping of single-molecule catalysis events on individual nanoparticles to observe time-varying changes in the spatial distribution of catalysis events on Sb-doped TiO 2 nanorods and Au triangle nanoplates. Compared with the active sites on well-defined surface facets, the defects of the nanoparticle catalysts possess higher intrinsic reactivity but lower stability. Corners and ends are more reactive but also less stable than flat surfaces. Averaged over time, the most stable sites dominate the total apparent activity of single nanocatalysts. However, the active sites with higher intrinsic activity but lower stability show activity at earlier time points before deactivating. Unexpectedly, some active sites are found to recover their activity (“self-healing”) after deactivation, which is probably due to desorption of the adsorbate. Finally, our superresolution measurement of different types of active catalytic sites, over both space and time, leads to a more comprehensive understanding of reactivity patterns and may enable the design of new and more productive heterogeneous catalysts.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Modeling and Understanding of Rear Junction Double-Side Passivated Contact Solar Cells with Selective Area TOPCon on Front

Device modeling is performed to propose > 25% efficient industry-compatible rear junction double-side passivated contacts solar cell structure with full area p-TOPCon on the rear and selective area n-TOPCon under the front grid pattern (selective TOPCon). Here, this design enables the use of thicker TOPCon (>100nm) on the front for traditional screen-printed contacts without incurring metal-induced damage, high parasitic absorption loss, and compromise in lateral transport or carrier collection on the front. Rear junction design with appropriate bulk lifetime and resistivity combination eliminate the need for heavy doping in the front field region because carriers can flow through the bulk Si without appreciable FF loss. High VOC is maintained because high-quality Si surface passivation in the field region by Al 2 O 3 /SiN gives J 0 comparable to the TOPCon. Our device modeling specifies the practically achievable properties and parameters for each region, including full area rear p-TOPCon, selective area front n-TOPCon, bulk and contacts, to achieve 25.4% efficiency screen-printed bifacial rear junction selective TOPCon cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Design and characterization of microstrip patch antennas for high-T c superconducting terahertz emitters

We designed and characterized a microstrip pattern of planar patch antennas compatible with a cuprate high- T c superconducting terahertz emitter. Antenna parameters were optimized using an electromagnetic simulator. We observed repeatable sub-terahertz emissions from each mesa fabricated on identical Bi 2 Sr 2 CaCu 2 O 8+δ base crystals in a continuous frequency range of 0.35–0.85 THz. Although there was no significant output power enhancement, a plateau behavior at a fixed frequency was observed below 40 K, indicating moderate impedance matching attributable to the ambient microstrip pattern. A remarkably anisotropic polarization at an axial ratio of up to 16.9 indicates a mode-locking effect. Our results enable constructing compactly assembled, monolithic, and broadly tunable superconducting terahertz sources.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Reservoir Characterization of Bridgeport and Cypress Sandstones in Lawrence Field Illinois to Improve Petroleum Recovery by Alkaline-Surfactant-Polymer Flood

Within the Illinois Basin, most of the oilfields are mature and have been extensively waterflooded with water cuts that range up to 99% in many of the larger fields. In order to maximize production of significant remaining mobile oil from these fields, new recovery techniques need to be researched and applied. The purpose of this project was to conduct reservoir characterization studies supporting Alkaline-Surfactant-Polymer Floods in two distinct sandstone reservoirs in Lawrence Field, Lawrence County, Illinois. A project using alkaline-surfactantpolymer (ASP) has been established in the century old Lawrence Field in southeastern Illinois where original oil in place (OOIP) is estimated at over a billion barrels and 400 million barrels have been recovered leaving more than 600 million barrels as an EOR target. Radial core flood analysis using core from the field demonstrated recoveries greater than 20% of OOIP. While the lab results are likely optimistic to actual field performance, the ASP tests indicate that substantial reserves could be recovered even if the field results are 5 to 10% of OOIP. Reservoir characterization is a key factor in the success of any EOR application. Reservoirs within the Illinois Basin are frequently characterized as being highly compartmentalized resulting in multiple flow unit configurations. The research conducted on Lawrence Field focused on characteristics that define reservoir compartmentalization in order to delineate preferred target areas so that the chemical flood can be designed and implemented for the greatest recovery potential. Along with traditional facies mapping, core analyses and petrographic analyses, conceptual geological models were constructed and used to develop 3D geocellular models, a valuable tool for visualizing reservoir architecture and also a prerequisite for reservoir simulation modeling. Cores were described and potential permeability barriers were correlated using geophysical logs. Petrographic analyses were used to better understand porosity and permeability trends in the region and to characterize barriers and define flow units. Diagenetic alterations that impact porosity and permeability include development of quartz overgrowths, sutured quartz grains, dissolution of feldspar grains, formation of clay mineral coatings on grains, and calcite cementation. Many of these alterations are controlled by facies. Mapping efforts identified distinct flow units in the northern part of the field showing that the Pennsylvanian Bridgeport consists of a series of thick incised channel fill sequences. The sandstones are about 75-150 feet thick and typically consist of medium grained and poorly sorted fluvial to distributary channel fill deposits at the base. The sandstones become indistinctly bedded distributary channel deposits in the main part of the reservoir before fining upwards and becoming more tidally influenced near their top. These channel deposits have core permeabilities ranging from 20 md to well over 1000 md. The tidally influenced deposits are more compartmentalized compared to the thicker and more continuous basal fluvial deposits. Fine grained sandstones that are laterally equivalent to the thicker channel type deposits have permeabilities rarely reaching above 250 md. Most of the unrecovered oil in Lawrence Field is contained in Pennsylvanian Age Bridgeport sandstones and Mississippian Age Cypress sandstones. These reservoirs are highly complex and compartmentalized. Detailed reservoir characterization including the development of 3-D geologic and geocellular models of target areas in the field were completed to identify areas with the best potential to recover remaining reserves including unswept and by-passed oil. This project consisted of tasks designed to compile, interpret, and analyze the data required to conduct reservoir characterization for the Bridgeport and Cypress sandstones in pilot areas in anticipation of expanded implementation of ASP flooding in Lawrence Field. Geologic and geocellular modeling needed for reservoir characterization and reservoir simulation were completed as prerequisites for design of efficient ASP flood patterns. Characterizing the complex reservoir geology that identifies the geologic conditions that will optimize oil recoveries for expansion of the ASP pilots in the Bridgeport and Cypress sandstones to other areas of Lawrence Field is the primary objective of this project. It will permit evaluation of efficiency of oil recovery from Bridgeport and Cypress sandstone reservoirs using ASP technology. Additionally evaluation of similar Pennsylvanian and Chesterian reservoirs shows that it is likely that ASP flood technology can be successfully applied to similar reservoirs in the Illinois Basin as well as to other U.S. reservoirs. Chemical flooding was introduced in stages with the first flood initiated in 2010 and a second offset pilot project initiated during 2011. Rex Energy Corporation is reporting a positive response on its ASP Middagh pilot project in the Pennsylvanian Bridgeport B reservoir, Lawrence Field. Oil response in the 15 acre flood has continued to show an increase in oil cut from 1% to 12%. Total pattern production increased from 16 BOPD and stabilized at a range of 65-75 BOPD in the last three months of 2011. Peak production rose to 100 + BOPD. Oil cut in the pilot increased for 1.0% to ~ 12.0% with an individual well showing oil cuts greater than 20%. A second, 58 acre pilot (Perkins-Smith) adjacent to and likely in communication with the Middagh pilot has been initiated. Preliminary brine injection has been implemented and ASP injection was initiated in mid-2012. Response is expected by mid-2013 with peak recovery expected by late 2013. Rex Energy is projecting full scale expansion with the next step of development being a 351 acre project scheduled to begin in mid-2013. Preliminary development has been initiated in this Delta Unit area located in the south half of section 32, T4N, R12W.

02 PETROLEUM↗
DOE OSTI2020

The Relationship Between Dose Rate and Decay Heat for Spent Nuclear Fuel Casks

Decay heat and dose rate are two important limits used for determining the allowable contents of spent fuel (SNF) in dry storage systems and transportation packages. While the decay heat limit is used to maintain fuel cladding integrity and ensure retrievability, dose rates are used to demonstrate compliance with regulatory requirements on radiation protection. Because both dose rate and decay heat result from decay of radioisotopes in SNF, this study is an attempt to examine the relationship between dose rate and decay heat for a given cask design. Dose rates were evaluated for 198 cask configurations, that include various SNF system designs (e.g., storage, transfer, transport), SNF characteristics (e.g., fuel types, burnup, cooling time), and loading maps (e.g., uniform loading, zone loading), while a constant decay heat was maintained. The decay heat was calculated using US Nuclear Regulatory Commission (NRC) Regulatory Guide (RG) 3.54, Revision 2, and verified using ORIGEN sequence within SCALE code system. The ORIGEN outputs were used as source terms in the dose analysis using 198 different configurations. A computer script was developed to calculate the cooling time necessary to achieve a given decay heat for a given enrichment, assembly average burnup, assembly mass, and in-core history using a rootfinder algorithm. Initially the computer script was developed to provide cooling time and burnup calculations directly to the analysis of dose rates and decay heats, so a comparison between Used Nuclear Fuel-Storage Transportation and Disposal Analysis Resource Data System (UNF-ST&DARDS) results and RG3.54 data was made; results are included in the appendix to this document. However, an iterative approach was used to compute cooling time, and its accuracy did not depend on the results of the RG3.54r2 algorithm, although the algorithm was still used. The results of the evaluation presented herein clearly demonstrate that a given decay heat does not correspond to a unique dose rate for a variety of cask and package designs. There is no clear pattern to develop a correlation between decay heat and the source terms. Depending on burnup, enrichment, cask type, and loading pattern, dose rates varied for the exact same decay heat—in some cases by 400% for a given cask. For cases in which decay heat was held constant through selection of the appropriate cooling time, dose rates would decrease with increasing burnup, and in other cases, dose rates would increase. The large variation in dose rates for a constant decay heat indicates that casks loaded based on decay heat—that is allowing any burnup, cooling time, and enrichment combinations that yield the qualified decay heat limit(s) —cannot ensure that an Independent Spent Fuel Storage Installation or a spent fuel transportation package will meet the regulatory limits set forth by the respective regulations, i.e., 10 CFR 72 or 10 CFR 71.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

The Link Between the Ecology of the Prokaryotic Rare Biosphere and Its Biotechnological Potential

Current research on the prokaryotic low abundance taxa, the prokaryotic rare biosphere, is growing, leading to a greater understanding of the mechanisms underlying organismal rarity and its relevance in ecology. From this emerging knowledge it is possible to envision innovative approaches in biotechnology applicable to several sectors. Bioremediation and bioprospecting are two of the most promising areas where such approaches could find feasible implementation, involving possible new solutions to the decontamination of polluted sites and to the discovery of novel gene variants and pathways based on the attributes of rare microbial communities. Bioremediation can be improved through the realization that diverse rare species can grow abundant and degrade different pollutants or possibly transfer useful genes. Further, most of the prokaryotic diversity found in virtually all environments belongs in the rare biosphere and remains uncultivatable, suggesting great bioprospecting potential within this vast and understudied genetic pool. This Mini Review argues that knowledge of the ecophysiology of rare prokaryotes can aid the development of future, efficient biotechnology-based processes, products and services. However, this promise may only be fulfilled through improvements in (and optimal blending of) advanced microbial culturing and physiology, metagenomics, genome annotation and editing, and synthetic biology, to name a few areas of relevance. In the future, it will be important to understand how activity profiles relate with abundance, as some rare taxa can remain rare and increase activity, whereas other taxa can grow abundant. The metabolic mechanisms behind those patterns can be useful in designing biotechnological processes.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2017

Hiding Critical Targets in Smart Grid Networks

With the integration of advanced communication technologies, the power grid is expected to greatly enhance efficiency and reliability of future power systems. However, since most electrical devices in power grid substations are connected via communication networks, cyber security of these communication networks becomes a critical issue. Real-World incidents such as Stuxnet have shown the feasibility of compromising a device in the power grid network to further launch more sophisticated attacks. To deal with security attacks of this spirit, this paper aims to hide critical targets from compromised internal nodes and hence protect them from further attacks launched by those compromised nodes. In particular, we consider substation networks and propose to add carefully-controlled dummy traffic to a substation network to make critical target nodes indistinguishable from other nodes in network traffic patterns. This paper describes the design and evaluation of such a scheme. Evaluations show that the scheme can effectively protect critical nodes with acceptable communication cost.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2011

Analysis of cavity and window for THz gyrotron

In this paper study of cavity and window has been carried out using Ansoft HFSS for Terahertz Gyrotron. Eigen mode analysis of the cavity has been carried out at 1 THz. An idea about the operating modes in the cavity of the Gyrotron and obtained the simulated Eigen frequency and field pattern of the modes. The design of window for 1 THz Gyrotron has also been carried out using HFSS. The simulated results have also been compared with ST microwave studio. (author)

43 PARTICLE ACCELERATORS↗
DOE OSTI2026

Engineering and Application of a Thermostable MHETase for PET Depolymerization

Enzymatic hydrolysis of poly(ethylene terephthalate) (PET) releases mono(2-hydroxyethyl) terephthalate (MHET) as a major product, the accumulation of which can prolong reactor residence times and complicate downstream monomer separations. The use of a MHETase enzyme can enable MHET hydrolysis to the monomers, terephthalic acid and ethylene glycol, but industrial PETases typically operate at thermophilic temperatures and the well-known MHETase from Ideonella sakaiensis is a mesophilic enzyme, thus warranting the development of thermophilic MHETases. Here, we characterize thermostable MHET-active enzymes from a natural diversity screen by applying a hidden Markov model based on the previously reported, archaeal ferulic acid esterase, PET46. We identified enzymes with higher thermostability than PET46 and quantified their MHETase activity in reactions at 70 °C. The crystal structure of MHT077, the homologue with the highest MHETase activity and an apparent melting temperature (T m,app ) of 94.6 °C, informed site saturation mutagenesis in the active site and lid-domain interface. MHT077 exhibited a ∼100-fold slower unfolding rate at 65 °C than PET46, indicating substantially greater kinetic stability. In parallel, we applied evolution-informed design, a probabilistic model that leverages coevolutionary patterns in large multiple sequence alignments, to improve the activity and thermostability of five ferulic acid esterases. One design, EV-MHT043–5 was identified with a comparable thermostability (T m,app = 96.1 °C) and a 3-fold improvement in its MHETase activity relative to the wildtype enzyme, MHT043. Combination variants of beneficial mutations were screened and afforded a variant, MHT077 LFK , which reduced MHET accumulation in bioreactor experiments with postconsumer PET waste. Overall, this study expands the known MHET-hydrolyzing protein scaffolds available for enzymatic PET recycling.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Next Generation Hydrogen Storage Vessels Enabled by Carbon Fiber Infusion with a Low Viscosity, High Toughness System

Onboard hydrogen storage for fuel cell vehicles holds considerable commercial promise which could be accelerated by lower cost storage vessels. In past years, the use of lower cost reinforcing fiber had been studied as an intuitive avenue to reduce vessel costs. Although the matrix resin does not play a large role in bearing stress loads in many areas of a filament wound pressure vessel, the matrix is relied upon for stress transfer between fibers and appears to play an important role in certain regions of the vessel construction such as the “tangent region” where the cylinder section transitions to the dome. Also, the matrix resin can play a role in the damage tolerance of vessels after impact events. Furthermore, the effect of dry spots or voids in the laminate can affect stress transfer between fibers in a manner that is challenging to quantify. Therefore, excess fiber must be used to account for this variability in performance. Unfortunately, in the case hydrogen pressure vessels the cost of the vessel is strongly dependent on the amount of carbon-fiber used in the design and manufacturing. An extensive investigation on the use of non-traditional fabrication processes enabled by an ultra-low viscosity thermoset resin (<10 cP) with high fracture toughness was conducted to determine the opportunity to reduce carbon-fiber usage and the associated high cost. The hypothesis was based on enabling a lower variation in vessel performance from a reduction in void defects (often found with traditional wet-winding) and a more defect-tolerant vessel resulting from use of a matrix resin with high fracture toughness. These two features were anticipated to justify a more aggressive design approach to the vessel winding pattern. From the work in this project, the potential use of the vacuum infusion approach to produce high quality vessels was validated. However, the team recognized the need to re-optimize the design, the dry-process, and the vacuum infusion process at each scale-up stage. During the planning phase, the critical need to re-optimize at this frequency was under-estimated. Also, the team identified the lack of industry testing standards on subscale parts for providing predictive value of vessel performance. Therefore, significant effort is needed to produce statistically significant numbers of vessels. To produce such numbers of vessels the project needed in retrospect to partner closely with a series vessel manufactures to develop a proof of concept production line to make the vessels. However, without the appropriate data, a manufacturing partner was challenging to fully engage during this timeline. New technologies relying on changing raw materials and manufacturing processes carry inherent risks. This project did not reach its ultimate objectives of demonstrated a vessel with lower carbon-fiber. But some companies expressed interest in learning from the partial successes of this project for future challenges in pressure vessel applications.

08 HYDROGEN↗
DOE OSTI2020

Affinity of small-molecule solutes to hydrophobic, hydrophilic, and chemically patterned interfaces in aqueous solution

Significance Increasing global population, urbanization, and climate change pose tremendous constraints on water availability. While membrane processes offer attractive, energy-efficient options, transformative advances in membrane technology are needed to enable reuse of poor-quality waters from diverse sources. This work brings fundamental understanding of solute–surface interactions to membrane phenomena, including selectivity and fouling. Molecular simulations reveal limitations of traditional predictive measures of solute–surface partitioning, suggesting alternative thermodynamic signatures for solute binding that highlight the contextual nature of hydrophobicity. An inverse design algorithm provides a tool to pattern membrane nanoscale chemistry to optimize solute affinity and selectivity. This work demonstrates how simulations can inform practical materials design for sustainable water treatment and, more broadly, many technologies involving water-mediated solute–surface interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Cellular fluidics

The natural world provides many examples of multiphase transport and reaction processes that have been optimized by evolution. These phenomena take place at multiple length and time scales and typically include gas–liquid–solid interfaces and capillary phenomena in porous media. Many biological and living systems have evolved to optimize fluidic transport. However, living things are exceptionally complex and very difficult to replicate, and human-made microfluidic devices (which are typically planar and enclosed) are highly limited for multiphase process engineering. In this paper, we introduce the concept of cellular fluidics: a platform of unit-cell-based, three-dimensional structures—enabled by emerging 3D printing methods—for the deterministic control of multiphase flow, transport and reaction processes. We show that flow in these structures can be ‘programmed’ through architected design of cell type, size and relative density. We demonstrate gas–liquid transport processes such as transpiration and absorption, using evaporative cooling and CO 2 capture as examples. We design and demonstrate preferential liquid and gas transport pathways in three-dimensional cellular fluidic devices with capillary-driven and actively pumped liquid flow, and present examples of selective metallization of pre-programmed patterns. Our results show that the design and fabrication of architected cellular materials, coupled with analytical and numerical predictions of steady-state and dynamic behaviour of multiphase interfaces, provide deterministic control of fluidic transport in three dimensions. Cellular fluidics may transform the design space for spatial and temporal control of multiphase transport and reaction processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗