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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Engineering Second Sphere Interactions in a Host–Guest Multicomponent Catalyst System for the Hydrogenation of Carbon Dioxide to Methanol

Many enzymes utilize interactions extending beyond the primary coordination sphere to enhance catalyst activity and/or selectivity. Such interactions could improve the efficacy of synthetic catalyst systems, but the supramolecular assemblies employed by biology to incorporate second sphere interactions are challenging to replicate in synthetic catalysts. Herein, a strategy is reported for efficiently manipulating outer sphere influence on catalyst reactivity by modulating host–guest interactions between a noncovalently encapsulated transitionmetal-based catalyst guest and a metal–organic framework (MOF) host. This composite consists of a ruthenium PNP pincer complex encapsulated in the MOF UiO-66 that is used in tandem with the zirconium oxide nodes of UiO-66 and a ruthenium PNN pincer complex to hydrogenate carbon dioxide to methanol. Due to the method used to incorporate the complexes in UiO-66, structure–activity relationships could be efficiently determined using a variety of functionalized UiO-66-X hosts. These investigations uncovered the beneficial effects of the ammonium functional group (i.e., UiO-66-NH 3 + ). Mechanistic experiments revealed that the ammonium functionality improved efficiency in the hydrogenation of carbon dioxide to formic acid, the first step in the cascade. Isotope effects and structure–activity relationships suggested that the primary role of the ammonium functionality is to serve as a general Brønsted acid. Importantly, the cooperative influence from the host was effective only with the functional group in close proximity to the encapsulated catalyst. Here, reactions carried out in the presence of molecular sieves to remove water highlighted the beneficial effects of the ammonium functional group in UiO-66-NH 3 + and resulted in a 4-fold increase in activity. As a result of the modular nature of the catalyst system, the highest reported turnover number (TON) (19 000) and turnover frequency (TOF) (9100 h –1 ) for the hydrogenation of carbon dioxide to methanol are obtained. Moreover, the reaction was readily recyclable, leading to a cumulative TON of 100 000 after 10 reaction cycles.

08 HYDROGEN↗
DOE OSTI2023

Quantum Sensing of Electric Fields Using Spin-Correlated Radical Ion Pairs

Quantum sensing affords the possibility of using quantum entanglement to probe electromagnetic fields with exquisite sensitivity. In this work, we show that a photogenerated spin-correlated radical ion pair (SCRP) can be used to sense an electric field change created at one radical ion of the pair using molecular recognition. The SCRP is generated within a covalent donor–chromophore–acceptor system PXX–PMI–NDI, 1, where PXX = peri-xanthenoxanthene, PMI = 1,6-bis(p-t-butylphenoxy)perylene-3,4-dicarboximide, and NDI = naphthalene-1,8:4,5-bis(dicarboximide). The electron-rich PXX donor in 1 acts as a guest molecule that can be encapsulated selectively by a tetracationic cyclophane ExBox4+ host to give a supramolecular complex 1 ⊂ ExBox 4+ . Selective photoexcitation of the PMI chromophore results in ultrafast generation of the PXX •+ –PMI–NDI •– SCRP. When PXX is encapsulated by ExBox 4+ , the cyclophane generates an electric field that repels the positive charge on PXX •+ within PXX •+ –PMI–NDI •– , reducing the SCRP distance, i.e., the distance between the centers-of-charge on the donor and acceptor. Pulse-EPR measurements are used to measure the coherent oscillations created primarily by the electron–electron dipolar coupling in the SCRP, which yields the distance between the two charges (spins) of PXX •+ –PMI–NDI •– . Here, the experimental results show that the distance between PXX •+ and NDI •– decreases when ExBox 4+ encapsulates PXX •+ , which demonstrates that the SCRP can function as a quantum sensor to detect electric field changes in the vicinity of the radical ions.

Anions↗
DOE OSTI2021

The encapsulin from Thermotoga maritima is a flavoprotein with a symmetry matched ferritin-like cargo protein

Abstract Bacterial nanocompartments, also known as encapsulins, are an emerging class of protein-based ‘organelles’ found in bacteria and archaea. Encapsulins are virus-like icosahedral particles comprising a ~ 25–50 nm shell surrounding a specific cargo enzyme. Compartmentalization is thought to create a unique chemical environment to facilitate catalysis and isolate toxic intermediates. Many questions regarding nanocompartment structure–function remain unanswered, including how shell symmetry dictates cargo loading and to what extent the shell facilitates enzymatic activity. Here, we explore these questions using the model Thermotoga maritima nanocompartment known to encapsulate a redox-active ferritin-like protein. Biochemical analysis revealed the encapsulin shell to possess a flavin binding site located at the interface between capsomere subunits, suggesting the shell may play a direct and active role in the function of the encapsulated cargo. Furthermore, we used cryo-EM to show that cargo proteins use a form of symmetry-matching to facilitate encapsulation and define stoichiometry. In the case of the Thermotoga maritima encapsulin, the decameric cargo protein with fivefold symmetry preferentially binds to the pentameric-axis of the icosahedral shell. Taken together, these observations suggest the shell is not simply a passive barrier—it also plays a significant role in the structure and function of the cargo enzyme.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

An inorganic capping strategy for the seeded growth of versatile bimetallic nanostructures

Metal nanostructures have attracted great attention in various fields due to their tunable properties through precisely tailored sizes, compositions and structures. Using mesoporous silica (mSiO 2 ) as the inorganic capping agent and encapsulated Pt nanoparticles as the seeds, we developed a robust seeded growth method to prepare uniform bimetallic nanoparticles encapsulated in mesoporous silica shells (PtM@mSiO 2 , M = Pd, Rh, Ni and Cu). Unexpectedly, we found that the inorganic silica shell is able to accommodate an eight-fold volume increase in the metallic core by reducing its thickness. The bimetallic nanoparticles encapsulated in mesoporous silica shells showed enhanced catalytic properties and thermal stabilities compared with those prepared with organic capping agents. As a result, this inorganic capping strategy could find a broad application in the synthesis of versatile bimetallic nanostructures with exceptional structural control and enhanced catalytic properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Barrier performance optimization of atomic layer deposited diffusion barriers for organic light emitting diodes using x-ray reflectivity investigations

The importance of O{sub 3} pulse duration for encapsulation of organic light emitting diodes (OLEDs) with ultra thin inorganic atomic layer deposited Al{sub 2}O{sub 3} layers is demonstrated for deposition temperatures of 50 °C. X-ray reflectivity (XRR) measurements show that O{sub 3} pulse durations longer than 15 s produce dense and thin Al{sub 2}O{sub 3} layers. Correspondingly, black spot growth is not observed in OLEDs encapsulated with such layers during 91 days of aging under ambient conditions. This implies that XRR can be used as a tool for process optimization of OLED encapsulation layers leading to devices with long lifetimes.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Bright emissive core-shell spherical microparticles for shock compression spectroscopy

Experiments were performed to study the response to shock compression of rhodamine 6G (R6G) dye encapsulated in 1.25 μm diameter silica microspheres. When R6G was encapsulated in microspheres, the emission intensity under steady-state irradiation (the brightness) was 3.4 times greater than the same dye in solution (the free dye). At least part of the brightness improvement was caused by an enhanced radiative rate. When the microspheres were embedded in poly-methylmethacrylate subjected to planar shocks in the 3–8.4 GPa range by laser-driven flyer plates, the dye emission redshifted and lost intensity. The dye emission redshift represents an instantaneous response to changes in the local density. In free dye samples, the shock-induced intensity loss had considerably slower rise times and fall times than the redshift. When dye was encapsulated in microspheres, the time dependence of the intensity loss matched the redshift almost exactly over a range of shock pressures and durations. The faster response to shock of dye in silica microspheres was explained by dye photophysics. The microsphere environment decreased the singlet state lifetime, which decreased the rise time, and it also decreased the triplet state lifetime, which decreased the fall time. Since it is much easier and more convenient to make measurements of intensity rather than spectral shift, these microspheres represent a substantial improvement in optical sensors to monitor shock compression of microstructured materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Quantum-chemical calculations of the metallofullerene yields in the X@C{sub 74}, L@C{sub 74}, and Z@C{sub 82} series

The contribution reports computations for Al@C{sub 82}, Sc@C{sub 82}, Y@C{sub 82} and La@C{sub 82} based on encapsulation into the IPR (isolated pentagon rule) C{sub 2ν} C{sub 82} cage and also on Mg@C{sub 74}, Ca@C{sub 74}, Sr@C{sub 74} and Ba@C{sub 74} based on encapsulation into the only C{sub 74} IPR cage as well as for three selected lanthanoids La@C{sub 74}, Yb@C{sub 74}, and Lu@C{sub 74}. Their structural and energetic characteristics are used for evaluations of the relative production yields, using the encapsulation Gibbs-energy and saturated metal pressures. It is shown that the results can be well related to the ionization potentials of the free metal atoms.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2015

Performance regeneration of InGaZnO transistors with ultra-thin channels

Thin-film transistors (TFTs) based on ultra-thin amorphous indium gallium zinc oxide (a-IGZO) semiconductors down to 4 nm were studied motivated by the increasing cost of indium. At and below 5 nm, it was found that the field-effect mobility was severely degraded, the threshold voltage increased, and the output characteristics became abnormal showing no saturated current. By encapsulating a layer of polymethyl methacrylate on the IGZO TFTs, the performance of the 5-nm-thick device was effectively recovered. The devices also showed much higher on/off ratios, improved hysteresis, and normal output characteristic curves as compared with devices not encapsulated. The stability of the encapsulated devices was also studied over a four month period.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Imaging of Hydrogel Microsphere Structure and Foreign Body Response Based on Endogenous X-Ray Phase Contrast

Transplantation of functional islets encapsulated in stable biomaterials has the potential to cure Type I diabetes. However, the success of these materials requires the ability to understand their stability in vivo. Imaging techniques that enable monitoring of biomaterial performance are critical to further development in the field. In this study, we demonstrate for the first time that X-ray phase contrast (XPC) imaging techniques enable 3D imaging and evaluation of islet volume, alginate hydrogel structure and local soft tissue response. Islets were encapsulated in alginate systems prepared in methods used in clinical trials and implanted in a rodent omentum pouch model as a treatment for type I diabetes. Microbeads were imaged with XPC prior to implantation and following implantation into an omentum pouch. Islets could be identified within alginate beads and the islet volume quantified. Omental adipose tissue could be distinguished from inflammatory regions resulting from implanted beads. Individual beads and the local encapsulation response were visualized and quantifiable. Measurements were in agreement with histology. The 3D structure of the microbeads could be characterized with XPC and failed beads could also be identified. These results point to the substantial potential of XPC as a tool for imaging biomaterials in small animal models.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

A fixed-target platform for serial femtosecond crystallography in a hydrated environment

For serial femtosecond crystallography at X-ray free-electron lasers, which entails collection of single-pulse diffraction patterns from a constantly refreshed supply of microcrystalline sample, delivery of the sample into the X-ray beam path while maintaining low background remains a technical challenge for some experiments, especially where this methodology is applied to relatively low-ordered samples or those difficult to purify and crystallize in large quantities. This work demonstrates a scheme to encapsulate biological samples using polymer thin films and graphene to maintain sample hydration in vacuum conditions. The encapsulated sample is delivered into the X-ray beam on fixed targets for rapid scanning using the Roadrunner fixed-target system towards a long-term goal of low-background measurements on weakly diffracting samples. As a proof of principle, we used microcrystals of the 24 kDa rapid encystment protein (REP24) to provide a benchmark for polymer/graphene sandwich performance. The REP24 microcrystal unit cell obtained from our sandwiched in-vacuum sample was consistent with previously established unit-cell parameters and with those measured by us without encapsulation in humidified helium, indicating that the platform is robust against evaporative losses. While significant scattering from water was observed because of the sample-deposition method, the polymer/graphene sandwich itself was shown to contribute minimally to background scattering.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Natural and Accelerated Evolution of EVA Adhesion Through Intermediate Exposures

Ethylene vinyl acetate (EVA) encapsulants comprise the majority of the encapsulants currently in use; much work has been done to understand and model the adhesive characteristics of EVA-encapsulated modules, but limited work has provided reliable insight into adhesion during the intermediate stages of exposure, limiting the ability to validate model predictions in this range. We provide the adhesion energy measurements for EVA adhesion after nearly six years of field aging and 10 000 h of accelerated aging. Both field and accelerated aging reveal a distinct plateau that emerges during the intermediate exposure periods (after one year in the field and after 1000 h in a chamber). At 10 000 h, adhesion within accelerated aged minimodules falls to a level generally seen after long-term field exposures (>15 years). Previous modeling predicted that adhesion would steadily decrease over the lifetime of a module, but these current results uncover an intermediate plateauing trend that is important to accurately modeling the evolution of adhesion and predicting adhesive failure. Based on these findings, three key model refinements concerning the rate of UV-radical formation and subsequent β-scission, the rate and acceleration of hydrolytic depolymerization, and the profile of the plasticity contribution over time are implemented and discussed.

14 SOLAR ENERGY↗
DOE OSTI2021

Mechanistic Insights to Degradation of PERC Minimodules with Differentiated Packaging Materials & Module Architectures

In this paper, we study the degradation behavior of glass-backsheet (GB) and double glass (DG) multicrystalline sil- icon monofacial PERC minimodules, fabricated using polyolefin elastomer (POE) and ethylene vinyl acetate (EVA) encapsulants, undergoing exposures of modified damp-heat (80 °C / 85% RH), with and without full spectrum light. The completed exposure time, at this time, is 1512 hours with each step of 504 hours. Step- wise measurements are conducted throughout exposures including current-voltage (I-V ) curves, Suns-V oc , electroluminescence (EL) images, and four-point proof loading with EL for tracking changes in mechanical properties in encapsulants by cell fracture probability. The results show that GB minimodules of both encapsulants, compared to DG minimodules, experience more changes in features of I-V and Suns-V oc measurements. There is no development of PV cell cracking during proof loading as seen from EL images and the load versus load line displacement plots currently.

14 SOLAR ENERGY↗
DOE OSTI2022

Linking the Salmonella enterica 1,2-Propanediol Utilization Bacterial Microcompartment Shell to the Enzymatic Core via the Shell Protein PduB

Bacterial microcompartments (MCPs) are protein-based organelles that house the enzymatic machinery for metabolism of niche carbon sources, allowing enteric pathogens to outcompete native microbiota during host colonization. While much progress has been made toward understanding MCP biogenesis, questions still remain regarding the mechanism by which core MCP enzymes are enveloped within the MCP protein shell. Here, we explore the hypothesis that the shell protein PduB is responsible for linking the shell of the 1,2-propanediol utilization (Pdu) MCP from Salmonella enterica serovar Typhimurium LT2 to its enzymatic core. Using fluorescent reporters, we demonstrate that all members of the Pdu enzymatic core are encapsulated in Pdu MCPs. We also demonstrate that PduB is critical for linking the entire Pdu enzyme core to the MCP shell. Using MCP purifications, transmission electron microscopy, and fluorescence microscopy, we find that shell assembly can be decoupled from the enzymatic core, as apparently empty MCPs are formed in Salmonella strains lacking PduB. Mutagenesis studies reveal that PduB is incorporated into the Pdu MCP shell via a conserved, lysine-mediated hydrogen bonding mechanism. Finally, growth assays and system-level pathway modeling reveal that unencapsulated pathway performance is strongly impacted by enzyme concentration, highlighting the importance of minimizing polar effects when conducting these functional assays. Together, these results provide insight into the mechanism of enzyme encapsulation within Pdu MCPs and demonstrate that the process of enzyme encapsulation and shell assembly are separate processes in this system, a finding that will aid future efforts to understand MCP biogenesis.

1, 2-propanediol utilization↗
DOE OSTI2013

Vesicle Photonics

Thin membranes, under appropriate boundary conditions, can self-assemble into vesicles, nanoscale bubbles that encapsulate and hence protect or transport molecular payloads. In this paper, we review the types and applications of light fields interacting with vesicles. By encapsulating light-emitting molecules (e.g. dyes, fluorescent proteins, or quantum dots), vesicles can act as particles and imaging agents. Vesicle imaging can take place also under second harmonic generation from vesicle membrane, as well as employing mass spectrometry. Light fields can also be employed to transport vesicles using optical tweezers (photon momentum) or directly pertrurbe the stability of vesicles and hence trigger the delivery of the encapsulated payload (photon energy).

Vasdekis, Andreas E.↗
DOE OSTI2023

Synthesis and characterization of polylactic acid microspheres via emulsion-based processing

Polylactic acid (PLA) microspheres are primarily used in drug delivery applications and rarely manufactured commercially. In encapsulation, the drug encapsulation and microsphere synthesis process happen simultaneously. Simultaneous synthesis necessitates conditions that ensure the drugs to be encapsulated remain viable in the synthesis process. Here, in the present work, solid pure PLA microspheres are prepared using a repeatable centrifugal mixing method to create a single emulsion system. A planetary thinky mixer is used to achieve centrifugal mixing. PLA acts as the dispersed phase of the emulsion, whereas Polyvinyl alcohol (emulsifier) dissolved in deionized water serves as the bulk phase. The emulsions are stirred for about 4 min at 2000 rpm. Microspheres prepared by mechanical mixing are compared with microspheres prepared by centrifugal mixing. The microspheres prepared by centrifugal mixing proved to be narrower and closer to a normal distribution with a mean size (D x 50) of 30 microns. The size distribution of planetary mixed microspheres did not change from one batch to another.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Multicomponent Protein Cage Architectures for Photocatalysis

The central focus of the work performed under this award has been to develop the bacteriophage P22 viral capsid as a vehicle for the encapsulation of catalyticaly active cargo materials and study their utility towards economic energy harvesting systems. We have demonstrated that the capsid of the bacteriophage P22 can be used to genetically program the assembly and encapsulation of a range of inorganic nanoparticles and protein cargoes. The P22 capsid uses a scaffold protein (SP) to direct the assembly of its coat protein (CP) into icosahedral capsids. By creating a genetic fusion of a desired cargo enzyme or a small peptide that can act as a nucleation site for subsequent NP growth, we have demonstrated the co-assembly of these SP-fusions and CP into stable “nano-reactors”. The cargo is sequestered inside the engineered capsid and can either be used directly as a nanocatalyst or for the nucleation and growth of inorganic or organic nanoparticles or polymers. The synthetic cargos (NP or polymers) were shown to have photocatalytic activity. The time dependent photophysics of a select few of these systems were studied to determine the underlying mechanisms and efficiency of light harversting. Enzyme cargos encapsulated within the P22 were thermally activated catalysts and their kinetic behavior was characterized. During the course of this work we have demonstrated that the method is a robust means to harness biology for materials applications and have initiated work into assembling the P22 nanoreactors into hierarchically ordered materials. The successful implementation of the work performed under this DOE grant provides us with a great deal of knowledge and a library of components to go forward towards the development of bioinspired catalytic materials for energy harvesting.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Compact Buried Ducts in a Hot-Humid Climate House

"9A system of compact, buried ducts provides a high-performance and cost-effective solution for delivering conditioned air throughout the building. This report outlines research activities that are expected to facilitate adoption of compact buried duct systems by builders. The results of this research would be scalable to many new house designs in most climates and markets, leading to wider industry acceptance and building code and energy program approval. The primary research question with buried ducts is potential condensation at the outer jacket of the duct insulation in humid climates during the cooling season. Current best practices for buried ducts rely on encapsulating the insulated ducts with closed-cell spray polyurethane foam insulation to control condensation and improve air sealing. The encapsulated buried duct concept has been analyzed and shown to be effective in hot-humid climates. The purpose of this project is to develop an alternative buried duct system that performs effectively as ducts in conditioned space - durable, energy efficient, and cost-effective - in a hot-humid climate (IECC warm-humid climate zone 3A) with three goals that distinguish this project: 1) Evaluation of design criteria for buried ducts that use common materials and do not rely on encapsulation using spray foam or disrupt traditional work sequences; 2) Establishing design criteria for compact ducts and incorporate those with the buried duct criteria to further reduce energy losses and control installed costs; 3) Developing HVAC design guidance for performing accurate heating and cooling load calculations for compact buried ducts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2016

Analysis of Selected Legacy 85 Kr Samples

Legacy samples composed of 85 Kr encapsulated in solid zeolite 5A material and five small metal tubes containing a mixture of the zeolite combined with a glass matrix resulting from hot isostatic pressing have been preserved. The samples were a result of krypton R&D encapsulation efforts in the late 1970s performed at the Idaho Chemical Processing Plant. These samples were shipped to Oak Ridge National Laboratory (ORNL) in mid-FY 2014. Upon receipt the outer shipping package was opened, and the inner package, removed and placed in a radiological hood. The individual capsules were double bagged as they were removed from the inner shipping pig and placed into individual glass sample bottles for further analysis. The five capsules were then x-ray imaged. Capsules 1 and 4 appear intact and to contain an amorphous mass within the capsules. Capsule 2 clearly shows the saw marks on the capsule and a quantity of loose pellet or bead-like material remaining in the capsule. Capsule 3 shows similar bead-like material within the intact capsule. Capsule 5 had been opened at an undetermined time in the past. The end of this capsule appears to have been cut off, and there are additional saw marks on the side of the capsule. X-ray tomography allowed the capsules to be viewed along the three axes. Of most interest was determining whether there was any residual material in the closed end of Capsule 5. The images confirmed the presence of residual material within this capsule. The material appears to be compacted but still retains some of the bead-like morphology. Based on the nondestructive analysis (NDA) results, a proposed path forward was formulated to advance this effort toward the original goals of understanding the effects of extended storage on the waste form and package. Based on the initial NDA and the fact that there are at least two breached samples, it was proposed that exploratory tests be conducted with the breached specimens before opening the three intact capsules. Portions of these would be analyzed to determine the fraction of krypton/xenon remaining in the matrix and the amount of rubidium remaining in the matrix. The inner surface of the breached capsules would be examined for corrosion. The materials contained in Capsules 2 and 5 have been examined. There appears to be a relatively uniform distribution of Kr and Rb throughout the pellets examined. The chemical composition of the pellets appears to be consistent with 5A molecular sieves. The material contained within Capsule 5 showed ~1 at. % lead. The origin of the Pb is currently indeterminate. X-ray diffraction analysis shows a significant shift from the 5A structure, most likely due to the Kr encapsulation / sintering process that occurred when the samples were made. The capsule walls were also examined and showed extensive corrosion throughout. Elemental mapping of the capsule material appeared consistent with carbon steel, while the weld material appeared consistent with a stainless steel. The interior surface of the capsule appeared to have a layer of material containing Al, Si, and Ca similar to the 5A molecular sieve. Analysis for Rb within the corrosion sites was inconclusive.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗