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At least 1,099 records · Page 61

All sources NASA NTRS DOE OSTI

DOE OSTI2022

Balancing Panchromatic Absorption and Multistep Charge Separation in a Compact Molecular Architecture

A panchromatic triad and a charge-separation triad are joined in a crossbar architecture to capture solar energy. The panchromatic triad (T) is comprised of a central free-base porphyrin that is strongly coupled via direct ethyne linkages to two perylene-monoimides. Here, the charge-separation unit incorporates a free-base or zinc chlorin (C or ZnC) as a hole acceptor (or electron donor) and a perylene-diimide (PDI) as an electron acceptor, both attached to the porphyrin via diphenylethyne linkers. The free-base porphyrin is common to both light-harvesting and charge-separation motifs. The chlorin and PDI also function as ancillary light absorbers, complementing direct excitation of the panchromatic triad to produce the discrete lowest excited state of the array (T*). Attainment of full charge separation across the pentad entails two steps: (1) an initial excited-state hole/electron transfer process to oxidize the chlorin (and reduce the triad) or reduce the PDI (and oxidize the triad); and (2) subsequent ground-state electron/hole migration to produce oxidized chlorin and reduced PDI. Full charge separation for pentad ZnC-T-PDI to generate ZnC + -T-PDI¯ occurs with a quantum yield of ~30% and mean lifetime ~1 μs in dimethyl sulfoxide. For C-T-PDI, initial charge separation is followed by rapid charge recombination. The molecular designs and studies reported here reveal the challenges of balancing the demands for charge separation (linker length and composition, excited-state energies, redox potentials, and medium polarity) with the constraints for panchromatic absorption (strong electronic coupling of the porphyrin and two perylene-monoimide units) for integrated function in solar-energy conversion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Selective Removal of Perfluorobutyric Acid Using an Electroactive Ion Exchanger Based on Polypyrrole@Iron Oxide on Carbon Cloth

Perfluorabutyric acid (PFBA) is one classify of perfluoroalkyl and polyfluoroalkyl substances (PFASs), which is applied to wide-spread industry compounds. The removal of PFBA has attracted considerable scientific interest in recent decades because it caused environmental pollutions and human diseases. For removing PFASs from wastewater, the adsorption method has been commonly used for the remediation of PFASs. However, it is usually limited by the inevitable “secondary waster” produced in this treatment process. In this work, PFBA can be removed effectively by synergizing the electrically switched ion exchange (ESIX) and a novel nanostructured ion exchanger. Herein, the nanostructured ion exchanger is designed by coating polypyrrole (PPy) @ Fe 2 O 3 nanoneedle on carbon cloth (PPy@Fe 2 O 3 NN-CC). Overall, results show that PPy@Fe 2 O 3 NN-CC film enhances ion exchange speed and efficiency, which endures its high-capacity adsorption ability and rapid regeneration property, thereby reducing secondary waste. Moreover, ESIX based on PPy@Fe 2 O 3 NN-CC has high selectivity for adsorption of PFBA over Cl - , SO 4 2- and NO 3 - .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Direct Functionalization of Established 3D-Printed Aza-Michael Liquid Crystal Elastomers with Donor–Acceptor Stenhouse Adducts

Extrusion 3D printing has advanced the manufacturing of complex liquid crystal elastomer (LCE) architectures. In parallel, donor–acceptor Stenhouse adducts (DASAs), a class of white-light-responsive photoswitches, have enabled both photochemical and photothermal LCE actuation. However, DASA–LCEs have yet to be extruded and 3D-printed. Two key challenges exist: DASA’s inherent sensitivity to heat and radicals can lead to degradation during ink preparation and printing, and small changes in the concentration of the added DASA component impact the properties of the extrudable ink, requiring reoptimization of well-established 3D-printing protocols. To overcome these challenges, we present a post-printing functionalization strategy that circumvents these limitations. Residual secondary amines, inherent to inks synthesized via standard aza-Michael addition, serve as active sites for covalent attachment of DASA photoresponsive groups following printing and cross-linking. Our method means that DASAs can be directly grafted onto 3D-printed aza-Michael LCEs without modifying the ink formulation or processing. The resulting DASA–LCEs exhibit wavelength tunability within the visible range and a variety of photothermal and photochemical responses. The post-functionalization can occur within 2 min and enables spatial control of the DASA concentration, producing films with tunable color gradients and locally varied photothermal and photochemical responses under visible light. In conclusion, this approach enables the rapid fabrication of DASA-based light-responsive LCEs using established ink formulations with the potential for the design of complex 3D architectures.

3D printing↗

DOE OSTI2018

Microfluidic channel optimization to improve hydrodynamic dissociation of cell aggregates and tissue

Maximizing the speed and efficiency at which single cells can be liberated from tissues would dramatically advance cell-based diagnostics and therapies. Conventional methods involve numerous manual processing steps and long enzymatic digestion times, yet are still inefficient. In previous work, we developed a microfluidic device with a network of branching channels to improve the dissociation of cell aggregates into single cells. However, this device was not tested on tissue specimens, and further development was limited by high cost and low feature resolution. In this work, we utilized a single layer, laser micro-machined polyimide film as a rapid prototyping tool to optimize the design of our microfluidic channels to maximize dissociation efficiency. This resulted in a new design with smaller dimensions and a shark fin geometry, which increased recovery of single cells from cancer cell aggregates. We then tested device performance on mouse kidney tissue, and found that optimal results were obtained using two microfluidic devices in series, the larger original design followed by the new shark fin design as a final polishing step. We envision our microfluidic dissociation devices being used in research and clinical settings to generate single cells from various tissue specimens for diagnostic and therapeutic applications.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2015

Rapid thermal processing chamber for in-situ x-ray diffraction

Rapid thermal processing (RTP) is widely used for processing a variety of materials, including electronics and photovoltaics. Presently, optimization of RTP is done primarily based on ex-situ studies. As a consequence, the precise reaction pathways and phase progression during the RTP remain unclear. More awareness of the reaction pathways would better enable process optimization and foster increased adoption of RTP, which offers numerous advantages for synthesis of a broad range of materials systems. To achieve this, we have designed and developed a RTP instrument that enables real-time collection of X-ray diffraction data with intervals as short as 100 ms, while heating with ramp rates up to 100 °Cs{sup −1}, and with a maximum operating temperature of 1200 °C. The system is portable and can be installed on a synchrotron beamline. The unique capabilities of this instrument are demonstrated with in-situ characterization of a Bi{sub 2}O{sub 3}-SiO{sub 2} glass frit obtained during heating with ramp rates 5 °C s{sup −1} and 100 °C s{sup −1}, revealing numerous phase changes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2012

Sensor and numerical simulator evaluation for porous medium desiccation and rewetting at the intermediate laboratory scale

Soil desiccation, in conjunction with surface infiltration control, is considered at the Hanford Site as a potential technology to limit the flux of technetium and other contaminants in the vadose zone to the groundwater. An intermediate-scale experiment was conducted to test the response of a series of instruments to desiccation and subsequent rewetting of porous media. The instruments include thermistors, thermocouple psychrometers, dual-probe heat pulse sensors, heat dissipation units, and humidity probes. The experiment was simulated with the multifluid flow simulator STOMP, using independently obtained hydraulic and thermal porous medium properties. All instrument types used for this experiment were able to indicate when the desiccation front passed a certain location. In most cases the changes were sharp, indicating rapid changes in moisture content, water potential, or humidity. However, a response to the changing conditions was recorded only when the drying front was very close to a sensor. Of the tested instruments, only the heat dissipation unit and humidity probes were able to detect rewetting. The numerical simulation results reasonably match the experimental data, indicating that the simulator captures the pertinent gas flow and transport processes related to desiccation and rewetting and may be useful in the design and analysis of field tests.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Noncomposite Counterelectrode Development

New counter electrode materials under development at NREL have the potential to positively impact electrochromic window technology. The current generation of nanocomposite materials is designed to provide rapid transport of lithium ions to nanoparticles of anodic coloring materials. They may improve the coloration efficiency of the entire films stack while also improving the speed and depth of coloration. We expect an added benefit of greater film durability. To date, encouraging results have been obtained in the laboratory. Performance and durability tests will be carried out to characterize any improvements obtained as a result of the new counter electrode materials. In addition to process improvement, the project also has the secondary goal of improving the basic understanding of the electrochromic process in Sage?s counter electrode.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

NASA NTRS1979

Silicon Halide-alkali Metal Flames as a Source of Solar Grade Silicon

A program is presented which was aimed at determining the feasibility of using high temperature reactions of alkali metals and silicon halides to produce low cost solar-grade silicon. Experiments are being conducted to evaluate product separation and collection processes, measure heat release parameters for scaling purposes, and determine the effects of the reactants and/or products on materials of reactor construction. During the current reporting period, the results of heat release experiments were used to design and construct a new type of thick-wall graphite reactor to produce larger quantities of silicon. A reactor test facility was constructed. Material compatibility tests were performed for Na in contact with graphite and several coated graphites. All samples were rapidly degraded at T = 1200K, while samples retained structural strength at 1700K. Pyrolytic graphite coatings cracked and separated from substances in all cases.

Olson, D. B.↗

NASA NTRS1992

Application driven interface generation for EASIE

The Environment for Application Software Integration and Execution (EASIE) provides a user interface and a set of utility programs which support the rapid integration and execution of analysis programs about a central relational database. EASIE provides users with two basic modes of execution. One of them is a menu-driven execution mode, called Application-Driven Execution (ADE), which provides sufficient guidance to review data, select a menu action item, and execute an application program. The other mode of execution, called Complete Control Execution (CCE), provides an extended executive interface which allows in-depth control of the design process. Currently, the EASIE system is based on alphanumeric techniques only. It is the purpose of this project to extend the flexibility of the EASIE system in the ADE mode by implementing it in a window system. Secondly, a set of utilities will be developed to assist the experienced engineer in the generation of an ADE application.

Kao, Ya-Chen↗

NASA NTRS1998

Mechanical System Analysis/Design Tool (MSAT) Quick Guide

MSAT is a unique multi-component multi-disciplinary tool that organizes design analysis tasks around object-oriented representations of configuration components, analysis programs and modules, and data transfer links between them. This creative modular architecture enables rapid generation of input stream for trade-off studies of various engine configurations. The data transfer links automatically transport output from one application as relevant input to the next application once the sequence is set up by the user. The computations are managed via constraint propagation - the constraints supplied by the user as part of any optimization module. The software can be used in the preliminary design stage as well as during the detail design of product development process.

Lee, HauHua↗

NASA NTRS2011

Space Missions Trade Space Generation and Assessment Using JPL Rapid Mission Architecture (RMA) Team Approach

The JPL Rapid Mission Architecture (RMA) capability is a novel collaborative team-based approach to generate new mission architectures, explore broad trade space options, and conduct architecture-level analyses. RMA studies address feasibility and identify best candidates to proceed to further detailed design studies. Development of RMA first began at JPL in 2007 and has evolved to address the need for rapid, effective early mission architectural development and trade space exploration as a precursor to traditional point design evaluations. The RMA approach integrates a small team of architecture-level experts (typically 6-10 people) to generate and explore a wide-ranging trade space of mission architectures driven by the mission science (or technology) objectives. Group brainstorming and trade space analyses are conducted at a higher level of assessment across multiple mission architectures and systems to enable rapid assessment of a set of diverse, innovative concepts. This paper describes the overall JPL RMA team, process, and high-level approach. Some illustrative results from previous JPL RMA studies are discussed.

real time systems↗

NASA NTRS2014

Continued Development of the Rapid Cycle Amine (RCA) System for Advanced Extravehicular Activity Systems

Development activities related to the Rapid Cycle Amine (RCA) Carbon Dioxide (CO2) and Humidity control system have progressed to the point of integrating the RCA into an advanced Primary Life Support System (PLSS 2.0) to evaluate the interaction of the RCA among other PLSS components in a ground test environment. The RCA 2.0 assembly (integrated into PLSS 2.0) consists of a valve assembly with commercial actuator motor, a sorbent canister, and a field-programmable gate array (FPGA)-based process node controller. Continued design and development activities for RCA 3.0 have been aimed at optimizing the canister size and incorporating greater fidelity in the valve actuator motor and valve position feedback design. Further, the RCA process node controller is envisioned to incorporate a higher degree of functionality to support a distributed PLSS control architecture. This paper will describe the progression of technology readiness levels of RCA 1.0, 2.0 and 3.0 along with a review of the design and manufacturing successes and challenges for 2.0 and 3.0 units. The anticipated interfaces and interactions with the PLSS 2.0/2.5/3.0 assemblies will also be discussed.

Papale, William↗

NASA NTRS2014

Continued Development of the Rapid Cycle Amine (RCA) System for Advanced Extravehicular Activity Systems

Papale, William↗

DOE OSTI2013

Computational Tools to Accelerate Commercial Development

The goals of the work reported are: to develop new computational tools and models to enable industry to more rapidly develop and deploy new advanced energy technologies; to demonstrate the capabilities of the CCSI Toolset on non-proprietary case studies; and to deploy the CCSI Toolset to industry. Challenges of simulating carbon capture (and other) processes include: dealing with multiple scales (particle, device, and whole process scales); integration across scales; verification, validation, and uncertainty; and decision support. The tools cover: risk analysis and decision making; validated, high-fidelity CFD; high-resolution filtered sub-models; process design and optimization tools; advanced process control and dynamics; process models; basic data sub-models; and cross-cutting integration tools.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2013

Computational Tools for Accelerating Carbon Capture Process Development

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

New Materials and an Efficient Processing Approach for Materials for Harsh Environments – Continuous Electric Field Assisted Sintering

Electric-field assisted sintering (EFAS) is an advanced manufacturing method for the consolidation and processing of ceramic and metal materials. It is a particularly excellent candidate for efficient materials processing as it has greater than 90% energy cost savings and improved CO2 emissions compared to traditional sintering in a furnace. This is due to direct rapid heating of the materials and molds leveraging an electrification phenomenon called Joule heating where electrical current is passed through the sample/mold assemblies causing direct heating. The technique does have limitations though as it is traditionally a batch-process and suffers from scale up difficulties. To overcome this, researchers at Idaho National Laboratory changed the form factor of traditional EFAS instruments to develop and construct a continuous rolling electric-field assisted sintering (CEFAS) device. Its unique design creates highly localized electrical, thermal, and mechanical process parameters for continuous samples of limitless length. Advanced core shell powder materials were also created using fluidized powder bed atomic layer deposition of core/shell solid oxide electrochemical electrode/electrolyte BaCe0.7Zr0.1Y0.1Yb0.1O3 (BCZYYb) and yttrium doped BaZrO3 (BZY) to be a feedstock for the new CEFAS instrument. The innovative core/shell powder is hypothesized to have high protonic conductivity with enhanced environmental resistance. The completed project covers innovations in process control and design enabled by control theory, finite element modeling and mechanical design, three dimensionally printed carbon-carbon composite manufacturing and utilization, and green materials processing techniques.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Rapid discovery of high hardness multi-principal-element alloys using a generative adversarial network model

Multi-principal element alloys (MPEAs) continue to gain research prominence due to their promising high-temperature microstructural and mechanical properties. Recently, machine learning (ML) and materials informatics have been used extensively for screening MPEAs, however, most of these efforts were focused on constructing classification and regression models for predicting phase stability and mechanical properties of known compositions. These approaches may accelerate the screening process but optimizing new compositions with desirable properties within a practical time frame from an infinitely large design space of MPEA systems remains a grand challenge. To tackle this composition optimization challenge, a generative adversarial network coupled with a neural-network ML model was utilized to design MPEAs by filtering compositions that have high hardness. Even in a high-dimensional space with 18 elements as descriptors, the ML model was able to generate optimized compositions from which one composition was found to have 10% higher hardness (941 HV) than the maximum in the training data (857 HV). Density-functional theory was used to provide thermodynamic and electronic insights to higher hardness of the new MPEA found. The present work can optimize compositions from a wide design space of 18 elements (including W, Ta and Nb) that presents an opportunity to synthesize new compositions for applications ranging from corrosion-resistant alloys to nuclear materials. Here the findings suggest that generative ML can greatly accelerate materials discovery by identifying novel compositions, which can serve as a data-informed tool to guide experiments.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Design of structurally distinct proteins using strategies inspired by evolution

Natural recombination combines pieces of preexisting proteins to create new tertiary structures and functions. In this paper, we describe a computational protocol, called SEWING, which is inspired by this process and builds new proteins from connected or disconnected pieces of existing structures. Helical proteins designed with SEWING contain structural features absent from other de novo designed proteins and, in some cases, remain folded at more than 100°C. High-resolution structures of the designed proteins CA01 and DA05R1 were solved by x-ray crystallography (2.2 angstrom resolution) and nuclear magnetic resonance, respectively, and there was excellent agreement with the design models. Finally, this method provides a new strategy to rapidly create large numbers of diverse and designable protein scaffolds.

59 BASIC BIOLOGICAL SCIENCES↗