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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗
NASA NTRS2013

Micromachined Active Magnetic Regenerator for Low-Temperature Magnetic Coolers

A design of an Active Magnetic Regenerative Refrigeration (AMRR) system has been developed for space applications. It uses an innovative 3He cryogenic circulator to provide continuous remote/distributed cooling at temperatures in the range of 2 K with a heat sink at about 15 K. A critical component technology for this cooling system is a highly efficient active magnetic regenerator, which is a regenerative heat exchanger with its matrix material made of magnetic refrigerant gadolinium gallium garnet (GGG). Creare Inc. is developing a microchannel GGG regenerator with an anisotropic structured bed for high system thermal efficiency. The regenerator core consists of a stack of thin, single-crystal GGG disks alternating with thin polymer insulating layers. The insulating layers help minimize the axial conduction heat leak, since GGG has a very high thermal conductivity in the regenerator s operating temperature range. The GGG disks contain micro channels with width near 100 micrometers, which enhance the heat transfer between the circulating flow and the refrigerant bed. The unique flow configuration of the GGG plates ensures a uniform flow distribution across the plates. The main fabrication challenges for the regenerator are the machining of high-aspect-ratio microchannels in fragile, single-crystal GGG disks and fabrication and assembly of the GGG insulation layers. Feasibility demonstrations to date include use of an ultrashort- pulse laser to machine microchannels without producing unacceptable microcracking or deposition of recast material, as shown in the figure, and attachment of a thin insulation layer to a GGG disk without obstructing the flow paths. At the time of this reporting, efforts were focused on improving the laser machining process to increase machining speed and further reduce microcracking.

Chen, Weibo↗
NASA NTRS1998

Thermophotovoltaic Energy Conversion Development Program

Completely integrated thermophotovoltaic (TPV) power sources in the range of 100 to 500 watts are being developed. The technical approach taken in this project focuses on optimizing the integrated performance of the primary subsystems in order to yield high energy conversion efficiency and cost effectiveness. An important aspect of the approach is the use of a narrow band fibrous emitter radiating to a bandgap matched photovoltaic array to minimize thermal and optical recuperation requirements, as well as the non-recoverable heat losses. For the prototype system, fibrous ytterbia emitters radiating in a narrow band centered at 980 nm are matched with high efficiency silicon photoconverters. The integrated system includes a dielectric stack filter for optical energy recovery and a ceramic recuperator for thermal energy recovery. The prototype TPV system uses a rapid mix distributed fuel delivery system with controlled feeding of the fuel and heated air into a flame at the surface of the emitter. This makes it possible to operate at air preheat temperatures well above the auto-ignition temperature of the fuel thereby substantially increasing the system efficiency. The system has been operated with air preheat temperatures up to 1367 K and has produced a uniform narrow band radiation over the surface of the emitter with this approach. The design of the system is described and test data for the system and some of the key components are presented. The results from a system model, which show the impact of various parameters on system performance, are also discussed.

Shukla, Kailash↗
NASA NTRS2017

Space Launch System Spacecraft and Payload Elements: Progress Toward Crewed Launch and Beyond

While significant and substantial progress continues to be accomplished toward readying the Space Launch System (SLS) rocket for its first test flight, work is already underway on preparations for the second flight - using an upgraded version of the vehicle - and beyond. Designed to support human missions into deep space, SLS is the most powerful human-rated launch vehicle the United States has ever undertaken, and is one of three programs being managed by the National Aeronautics and Space Administration's (NASA's) Exploration Systems Development division. The Orion spacecraft program is developing a new crew vehicle that will support human missions beyond low Earth orbit (LEO), and the Ground Systems Development and Operations (GSDO) program is transforming Kennedy Space Center (KSC) into a next-generation spaceport capable of supporting not only SLS but also multiple commercial users. Together, these systems will support human exploration missions into the proving ground of cislunar space and ultimately to Mars. For its first flight, SLS will deliver a near-term heavy-lift capability for the nation with its 70-metric-ton (t) Block 1 configuration. Each element of the vehicle now has flight hardware in production in support of the initial flight of the SLS, which will propel Orion around the moon and back. Encompassing hardware qualification, structural testing to validate hardware compliance and analytical modeling, progress is on track to meet the initial targeted launch date. In Utah and Mississippi, booster and engine testing are verifying upgrades made to proven shuttle hardware. At Michoud Assembly Facility (MAF) in Louisiana, the world's largest spacecraft welding tool is producing tanks for the SLS core stage. Providing the Orion crew capsule/launch vehicle interface and in-space propulsion via a cryogenic upper stage, the Spacecraft/Payload Integration and Evolution (SPIE) element serves a key role in achieving SLS goals and objectives. The SPIE element marked a major milestone in 2014 with the first flight of original SLS hardware, the Orion Stage Adapter (OSA) which was used on Exploration Flight Test-1 with a design that will be used again on the first flight of SLS. The element has overseen production of the Interim Cryogenic Propulsion Stage (ICPS), an in-space stage derived from the Delta Cryogenic Second Stage, which was manufactured at United Launch Alliance (ULA) in Decatur, Alabama, prior to being shipped to Florida for flight preparations. Manufacture of the OSA and the Launch Vehicle Stage Adapter (LVSA) took place at the Friction Stir Facility located at Marshall Space Flight Center (MSFC) in Huntsville, Alabama. Marshall is also home to the Integrated Structural Test of the ICPS, LVSA, and OSA, subjecting the stacked components to simulated stresses of launch. The SPIE Element is also overseeing integration of 13 "CubeSat" secondary payloads that will fly on the first flight of SLS, providing access to deep space regions in a way currently not available to the science community. At the same time as this preparation work is taking place toward the first launch of SLS, however, the Space Launch System Program is actively working toward its second launch. For its second flight, SLS will be upgraded to the more-capable Block 1B configuration. While the Block 1 configuration is capable of delivering more than 70 t to LEO, the Block 1B vehicle will increase that capability to 105 t. For that flight, the new configuration introduces two major new elements to the vehicle - an Exploration Upper Stage (EUS) that will be used for both ascent and in-space propulsion, and a Universal Stage Adapter (USA) that serves as a "payload bay" for the rocket, allowing the launch of large exploration systems along with the Orion spacecraft. Already, flight hardware is being prepared for the Block 1B vehicle. Welding is taking place on the second rocket's core stage. Flight hardware production has begun on booster components. An RS-25 engine slated for that flight has been tested. Development work is taking place on the EUS, with contracts in place for both the stage and the RL10 engines which will power it. (The EUS will use four RL10 engines, an increase from one on the ICPS.) For the crew configuration of the Block 1B vehicle, the SLS SPIE element is managing the USA and accompanying Payload Adapter, which will accommodate both large payloads co-manifested with Orion and small-satellite secondary payloads. This co-manifested payload capacity will be instrumental for missions into the proving ground around the moon, where NASA will test new systems and demonstrate new capabilities needed for human exploration farther into deep space.

Schorr, Andrew A.↗
NASA NTRS2017

Space Launch System Spacecraft and Payload Elements: Progress Toward Crewed Launch and Beyond

While significant and substantial progress continues to be accomplished toward readying the Space Launch System (SLS) rocket for its first test flight, work is already also underway on preparations for the second flight - using an upgraded version of the vehicle - and beyond. Designed to support human missions into deep space, Space Launch System (SLS), is the most powerful human-rated launch vehicle the United States has ever undertaken, and is one of three programs being managed by the National Aeronautics and Space Administration's (NASA's) Exploration Systems Development division. The Orion spacecraft program is developing a new crew vehicle that will support human missions beyond low Earth orbit (LEO), and the Ground Systems Development and Operations program is transforming Kennedy Space Center into a next-generation spaceport capable of supporting not only SLS but also multiple commercial users. Together, these systems will support human exploration missions into the proving ground of cislunar space and ultimately to Mars. For its first flight, SLS will deliver a near-term heavy-lift capability for the nation with its 70-metric-ton (t) Block 1 configuration. Each element of the vehicle now has flight hardware in production in support of the initial flight of the SLS, which will propel Orion around the moon and back. Encompassing hardware qualification, structural testing to validate hardware compliance and analytical modeling, progress in on track to meet the initial targeted launch date. In Utah and Mississippi, booster and engine testing are verifying upgrades made to proven shuttle hardware. At Michoud Assembly Facility in Louisiana, the world's largest spacecraft welding tool is producing tanks for the SLS core stage. Providing the Orion crew capsule/launch vehicle interface and in-space propulsion via a cryogenic upper stage, the Spacecraft/Payload Integration and Evolution (SPIE) element serves a key role in achieving SLS goals and objectives. The SPIE element marked a major milestone in 2014 with the first flight of original SLS hardware, the Orion Stage Adapter (OSA) which was used on Exploration Flight Test-1 with a design that will be used again on the first flight of SLS. The element has overseen production of the Interim Cryogenic Propulsion Stage (ICPS), an in-space stage derived from the Delta Cryogenic Second Stage, which was manufactured at United Launch Alliance in Decatur, Alabama, prior to being shipped to Florida for flight preparations. Manufacture of the Orion Stage Adapter and the Launch Vehicle Stage Adapter (LVSA) took place at the Friction Stir Facility located at Marshall Space Flight Center in Huntsville, Alabama. Marshall is also home to the Integrated Structural Test of the ICPS, LVSA, and OSA, subjecting the stacked components to simulated stresses of launch. The SPIE Element is also overseeing integration of 13 "CubeSat" secondary payloads that will fly on the first flight of SLS, providing access to deep space regions in a way currently not available to the science community. At the same time as this preparation work is taking place toward the first launch of SLS, however, the Space Launch System Program is actively working toward its second launch. For its second flight, SLS will be upgraded to the more-capable Block 1B configuration. While the Block 1 configuration is capable of delivering more than 70 metric tons to low Earth orbit, the Block 1B vehicle will increase that capability to 105 t. For that flight, the new configuration introduces two major new elements to the vehicle - an Exploration Upper Stage (EUS) that will be used for both ascent and in-space propulsion, and a Universal Stage Adapter (USA) that serves as a "payload bay" for the rocket, allowing the launch of large exploration systems along with the Orion spacecraft. Already, flight hardware is being prepared for the Block 1B vehicle. Welding is taking place on the second rocket's core stage. Flight hardware production has begun on booster components. An RS-25 engine slated for that flight has been tested. Development work is taking place on the Exploration Upper Stage, with contracts in place for both the stage and the RL10 engines which will power it. (The EUS will use four RL10 engines, an increase from one on the ICPS.) For the crew configuration of the Block 1B vehicle, the SLS SPIE element is managing the USA and accompanying Payload Adapter, which will accommodate both large payloads co-manifested with Orion and small-satellite secondary payloads. This co-manifested payload capacity will be instrumental for missions into the Proving Ground around the moon, where NASA will test new systems and demonstrate new capabilities needed for human exploration farther into deep space.

Schorr, Andrew A.↗
DOE OSTI2022

Liquid Salt Combined-Cycle Pilot Plant Design

The work described in this report is responsive to the Office of Fossil Energy program ‘Energy Storage for Fossil Power Generation.’ This Phase I report has been prepared by Pintail Power LLC, with support from Nexant ECA, Electric Power Research Institute (EPRI) and Southern Company Services as a deliverable for the U.S. Department of Energy for NETL Award DE-FE-00320016. The Liquid Salt Combined Cycle™ (LSCC™) technology provides large-scale energy storage integrated with Fossil Electric Generating Units (FEGUs) to meet critical needs in the energy transition by providing: • the lowest cost large-scale storage for time-shifting of renewable energy, • superior fuel efficiency to reduce GHGs from dispatchable resources, • flexible capacity and ramping to balance variability of wind and solar resources, • essential grid stability services to assure reliability of a low-carbon grid. The LSCC approach: • employs equipment that has already been proven in utility service, • uses safe, non-toxic, non-degrading, perpetual-life storage medium, • leverages and repurposes existing FEGU assets, • expands the value stack of energy storage to reduce market, financing, and commodity risks. Pintail Power has developed the LSCC technology to meet the need for reliable, efficient, and cost-effective integration of Variable Renewable Energy (VRE) into a low-carbon electric grid by coupling proven thermal energy storage with proven gas turbines, steam turbines, and heat transfer equipment. This novel approach is intended to address the key issues facing the grid and operators of renewable and fossil generating units including: • Overgeneration and curtailment of renewables, • Need for fast ramping dispatchable resources, • Improved efficiency and flexibility of fossil units, • Additional peaking capacity to support electrification of transportation and heating, • Provision of reliability services to support high penetration of VRE, especially synchronous inertia and fast frequency response. A Technology Readiness assessment by EPRI confirmed that LSCC technology consists of commercially proven hardware used in industrial and utility applications. Although the novel LSCC approach has not yet been demonstrated as a complete system, interfaces between major components have been conservatively specified. A Phase III pilot is planned to demonstrate equipment integration and operation. The patented innovation is removal of the evaporator section from the exhaust heat recovery system, with the evaporation performed by stored energy in a separate steam generator. This arrangement couples renewable and fossil power generation via long-duration energy storage to deliver cost, performance, and operational synergies, including superior charging and discharging flexibility, reduced fuel consumption and lower CO 2 emissions compared to conventional Combined Cycle Power Plants, and low-cost, large-scale energy storage. The LSCC technology is composed of proven equipment integrated with gas turbine exhaust heat in a novel system. During charging, electric heaters raise the salt temperature as it flows from the Cold Salt Tank to the Hot Salt Tank. During discharging, hot salt produces steam from feedwater that is heated with gas turbine exhaust, which also superheats steam to drive a steam turbine. LSCC technology can be added to any combustion-turbine to integrate renewable energy, provide needed grid services, and increase the value of fossil electric generating units based on the technology’s following attributes: • Long-duration storage enables time-shifting of VRE to avoid curtailment and impairment of renewable assets. • Long storage duration combined with fast-charging capability increases arbitrage opportunities by storing more energy when the price is low and discharging more hours when the price is high. • Long storage duration allows resource adequacy to be supplied across multiple days to increase reliability and reduce risk. • The stored energy reduces fuel heat rate and GHG emissions, and increases merit, so the LSCC dispatches earlier and longer to increase the plant’s capacity factor and asset value. • The stored energy enables pre-heating and startup of the steam cycle, without operating the gas turbine, to enable fast startup and ramping when dispatched for discharge. • The steam turbine can operate without the gas turbine so it can provide valuable synchronous inertia during charging without consuming fuel. • Fast frequency response and regulation services can be provided during charging using solid-state heater and pump controls to vary the charge power input in response to grid signals. • The LSCC system can be configured for resilience including black start, islanded/micro-grid operation, and even self-recharging of storage using either gas turbine power or gas turbine exhaust heat. The commercialization plan is to add LSCC technology to existing simple cycle gas turbine power plants with the 50MW GE LM6000 aero-derivative gas turbine as the reference design basis. A Techno-economic assessment of the reference design evaluated the benefits (Levelized Avoided Cost of Energy) and costs (Levelized Cost of Energy). The plant definition included all major systems and budgetary vendor quotes. Pintail Power and NexantECA developed the overall cost estimate for the LSCC plant up to the total plant cost level, following the DOE-NETL cost estimate guidelines at AACE Class 3 (-20%/+30%). This includes the equipment cost, bulk material, direct and indirect labor costs to arrive at the bare erected cost. Engineering costs are factored from the BEC and added to it to arrive at the EPC cost. Process and project contingencies were then factored from the EPC cost and rolled-up to yield the total plant cost of $\$$184 million for 1746 MWh of discharge electricity. • At $\$$105/kWh, the reference plant costs less than any of the Energy Storage Systems evaluated by PNNL in 2020 for the Energy Storage Grand Challenge. Operations and Maintenance cost estimates were scaled from combined cycle practice, assuming that the LSCC unit was co-located with and sharing some labor expense with other units, to arrive at $\$$2.2 million per year. Plant economics were evaluated using prices from the ERCOT Day-Ahead Market for calendar year 2019 (excluding the market disruptions from the COVID pandemic and the February 2020 deep freeze event). Assuming economic dispatch in the ERCOT Day-Ahead market, the reference plant capacity factor would have discharged for 2777 hours at 91.9 MW, a 31.66% capacity factor, with a marginal cost of $\$$25.59/MWh, and a LACE of $\$$82.41/MWh. Fixed charges were calculated according to EIA guidelines to arrive at an LCOE of $\$$83.48. The benefit-to-cost ratio of 0.99 suggests that the reference plant would have been cost-effective and competitive in the market. EPRI interviewed selected utilities to gauge the need for, applicability of and interest in the LSCC system. Several utilities are currently managing increased load growth along with the inclusion of increasing levels of renewable generation, putting pressure on conventional generation by requiring increased turndown requirements and ultimately lower capacity factors. All of the utilities interviewed have CO 2 reduction targets in the 2030-2050 timeframe that will severely limit the participation of fossil generation and require better utilization of carbon free generation. While there is limited opportunity for storage in the current markets, the utilities interviewed stated that there will be a substantial need for long duration energy storage in the future given the expected trends. Utilizing an energy storage system will generally be preferred over new gas capacity in some cases, with the capabilities of the LSCC system being a potential option for retrofit to existing simple cycle gas turbine units, allowing them to deliver greater participation in the market with lower carbon intensity. A technology gap assessment and technology maturation plan identified a pilot-scale demonstration as the final step before commercialization. Key gaps to be addressed during the Phase II FEED (Front-End Engineering Design) are component selection and design, commissioning procedures, and operational procedures and the control system for LSCC charging and discharging. The project team has been expanded to include Wood Group PLC as EPC. The proposed Phase II work leads to a pilot-scale engineering demonstration (TRL 6) to be conducted at Southern Company’s Plant Rowan, where the prototype system will perform “all the functions that will be required of the operational system.” The proposed pilot will facilitate commercialization (TRL-9) by scale-up to utility-scale systems integrated with peaking GTs or directly to facility scale systems using industrial GTs. The conceptual design for the pilot plant focuses on the novel integration aspects of LSCC technology. A slipstream of gas turbine exhaust will feed a waste heat recovery unit coupled to a molten salt steam generator heated by stored energy. The pilot is intended to demonstrate all key operating modes of the LSCC technology during charging, discharging and standby. The pilot equipment will be approximately one-seventh scale of the LM6000 commercial target and is expected to have commercial off-ramp potential for facility-scale applications.

01 COAL, LIGNITE, AND PEAT↗
NASA NTRS1972

Fuel cell technology program contract summary report

A fuel cell technology program which was established to advance the state-of-the-art of hydrogen-oxygen fuel cells using the P and WA PC8B technology as the base is reported. The major tasks of this program consisted of (1) fuel cell system studies of a space shuttle powerplant conceptual design (designated engineering model -1, EM-1) supported by liaison with the space shuttle prime contractors; (2) component and subsystem technology advancement and; (3) a demonstrator powerplant test. Fuel cell system studies, with the EM-1 as the focal point of design activities, included determination of voltage regulation, specific reactant consumption, weight, voltage level and performance characteristics. These studies provided the basis for coordination activities with the space shuttle vehicle prime contractor. Interface information, on-board checkout and in-flight monitoring requirements, and development cost data were also provided as part of this activity. Even though the two vehicles primes had different voltage requirements (115 volts in one case and 28 volts in the other), it was concluded that either option could be provided in the fuel cell power system by the electrical hook-up of the cells in the stack.

Source record↗
NASA NTRS1991

The propagation characteristics of the plate modes of acoustic emission waves in thin aluminum plates and thin graphite/epoxy composite plates and tubes

Acoustic emission was interpreted as modes of vibration in plates. Classical plate theory was used to predict dispersion curves for the two fundamental modes and to calculate the shapes of flexural waveforms produced by vertical step function loading. There was good agreement between theoretical and experimental results for aluminum. Composite materials required the use of a higher order plate theory (Reissner-Mindlin) to get good agreement with the measured velocities. Four composite plates with different laminate stacking sequences were studied. The dispersion curves were determined from phase spectra of the time dependent waveforms. Plate modes were shown to be useful for determining the direction of source motion. Aluminum plates were loaded by breaking a pencil lead against their surface. By machining slots at angles to the plane of a plate, the direction in which the force acted was varied. Changing the source motion direction produced regular variations in the waveforms. To demonstrate applicability beyond simple plates, waveforms produced by lead breaks on a thin walled composite tube were also shown to be interpretable as plate modes. The tube design was based on the type of struts proposed for Space Station Freedom's trussed structures.

Prosser, William H.↗
DOE OSTI2025

Elucidation of Marcus Relationships for Hydride Transfer Reactions Involving Transition Metal Hydrides

The rate of hydride transfer from three Ir hydride complexes of the type Cp*Ir( R bpy)H + (Cp* = C 5 Me 5 ; R bpy = 4,4′-R-2,2′-bipyridine, R = OMe, H, CO 2 Me) to six N-methylacridinium ( R Acr + ) acceptors with electronically different substituents in the 2- or 2,7-positions were measured. Using the thermodynamic hydricity of the donors and the hydride affinity of the acceptors the thermodynamic driving forces for hydride transfer were determined. Brønsted plots, which correlate kinetic and thermodynamic hydricity, demonstrate distinct linear free energy relationships for each complex, with different Brønsted α values. Thus, at the same driving force hydride transfer from Cp*Ir( OMe bpy)H + is faster than for Cp*Ir(bpy)H + or Cp*Ir( CO2Me bpy)H + . Experimental and computational analyses are consistent with a concerted hydride transfer mechanism for all Ir complexes. As the thermodynamic driving force increases an earlier transition state is observed and all transition states also include π-stacking interactions between the donor and acceptor, which likely contribute to the different α values. The experimental data fits well to the Marcus model, enabling the determination of reorganization energies (λ) that range from 58 to 69 kcal mol -1 . These are lower than λ values for hydride transfer reactions involving organic donors and acceptors. This work provides a rare example of the correlation of kinetic and thermodynamic hydricity using only experimental data and shows that hydride transfer reactions involving metal hydrides can follow Marcus theory. Furthermore, the findings offer insight into controlling metal-catalyzed hydride transfer reactions, which is valuable for designing improved systems for a range of transformations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Imaging supermoiré relaxation in helical trilayer graphene

In twisted van der Waals materials, local atomic relaxation can alter the underlying electronic structure. Characterizing lattice reconstruction and its susceptibility to strain is essential for understanding emergent electronic states, especially in multilayers in which interference between moiré lattices yields larger supermoiré patterns whose energy is highly sensitive to local stacking. Here, in this study, we image spatial modulations in the electronic character of helical trilayer graphene, which indicate relaxation into a superstructure of large domains with uniform moiré periodicity. We show that the supermoiré domain size is increased by strain and can be altered in the same device while preserving the local properties within each domain. Finally, we observe a higher conductance at the domain boundaries, consistent with predictions that they host counterpropagating edge modes. Our work provides a real-space visualization of moiré-periodic domains, reveals two independently tunable length scales and demonstrates strain engineering as a route towards designing correlated topological networks at the supermoiré scale.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Non-covalent planarizing interactions yield highly ordered and thermotropic liquid crystalline conjugated polymers

Controlling the multi-level assembly and morphological properties of conjugated polymers through structural manipulation has contributed significantly to the advancement of organic electronics. In this work, a redox active conjugated polymer, TPT–TT, composed of alternating 1,4-(2-thienyl)-2,5-dialkoxyphenylene (TPT) and thienothiophene (TT) units is reported with non-covalent intramolecular S⋯O and S⋯H–C interactions that induce controlled main-chain planarity and solid-state order. As confirmed by density functional theory (DFT) calculations, these intramolecular interactions influence the main chain conformation, promoting backbone planarization, while still allowing dihedral rotations at higher kinetic energies (higher temperature), and give rise to temperature-dependent aggregation properties. Thermotropic liquid crystalline (LC) behavior is confirmed by cross-polarized optical microscopy (CPOM) and closely correlated with multiple thermal transitions observed by differential scanning calorimetry (DSC). This LC behavior allows us to develop and utilize a thermal annealing treatment that results in thin films with notable long-range order, as shown by grazing-incidence X-ray diffraction (GIXD). Specifically, we identified a first LC phase, ranging from 218 °C to 107 °C, as a nematic phase featuring preferential face-on π–π stacking and edge-on lamellar stacking exhibiting a large extent of disorder and broad orientation distribution. A second LC phase is observed from 107 °C to 48 °C, as a smectic A phase featuring sharp, highly ordered out-of-plane lamellar stacking features and sharp tilted backbone stacking peaks, while the structure of a third LC phase with a transition at 48 °C remains unclear, but resembles that of the solid state at ambient temperature. Furthermore, the significance of thermal annealing is evident in the ∼3-fold enhancement of the electrical conductivity of ferric tosylate-doped annealed films reaching 55 S cm −1 . More importantly, thermally annealed TPT–TT films exhibit both a narrow distribution of charge-carrier mobilities (1.4 ± 0.1) × 10 −2 cm 2 V −1 s −1 along with a remarkable device yield of 100% in an organic field-effect transistor (OFET) configuration. This molecular design approach to obtain highly ordered conjugated polymers in the solid state affords a deeper understanding of how intramolecular interactions and repeat-unit symmetry impact liquid crystallinity, solution aggregation, solution to solid-state transformation, solid-state morphology, and ultimately device applications.

Chemistry↗
NASA NTRS1980

Stability optimization of laminated composite plates

The optimum design of plates with orthotropic layers under axial compression and shear is discussed. The plates considered are the laminates of N orthotropic layers whose principal material axes coincide with the plate axes. Each layer is assumed to have the same thickness and an equal number of fibers in the direction of + alpha sub i and - alpha sub i with respect to the plate axis. The fiber directions which give the highest axial buckling stress and the highest shear buckling stress are found by utilizing a mathematical optimization technique for various aspect ratios of the plates. Inhomogeneity in the direction of the plate thickness (stacking sequence) is taken into account in this analysis.

Hirano, Y.↗
NASA NTRS2009

Compositional Verification of a Communication Protocol for a Remotely Operated Vehicle

This paper presents the specification and verification in the Prototype Verification System (PVS) of a protocol intended to facilitate communication in an experimental remotely operated vehicle used by NASA researchers. The protocol is defined as a stack-layered com- position of simpler protocols. It can be seen as the vertical composition of protocol layers, where each layer performs input and output message processing, and the horizontal composition of different processes concurrently inhabiting the same layer, where each process satisfies a distinct requirement. It is formally proven that the protocol components satisfy certain delivery guarantees. Compositional techniques are used to prove these guarantees also hold in the composed system. Although the protocol itself is not novel, the methodology employed in its verification extends existing techniques by automating the tedious and usually cumbersome part of the proof, thereby making the iterative design process of protocols feasible.

Goodloe, Alwyn E.↗
NASA NTRS2011

Delay and Disruption Tolerant Networking MACHETE Model

To verify satisfaction of communication requirements imposed by unique missions, as early as 2000, the Communications Networking Group at the Jet Propulsion Laboratory (JPL) saw the need for an environment to support interplanetary communication protocol design, validation, and characterization. JPL's Multi-mission Advanced Communications Hybrid Environment for Test and Evaluation (MACHETE), described in Simulator of Space Communication Networks (NPO-41373) NASA Tech Briefs, Vol. 29, No. 8 (August 2005), p. 44, combines various commercial, non-commercial, and in-house custom tools for simulation and performance analysis of space networks. The MACHETE environment supports orbital analysis, link budget analysis, communications network simulations, and hardware-in-the-loop testing. As NASA is expanding its Space Communications and Navigation (SCaN) capabilities to support planned and future missions, building infrastructure to maintain services and developing enabling technologies, an important and broader role is seen for MACHETE in design-phase evaluation of future SCaN architectures. To support evaluation of the developing Delay Tolerant Networking (DTN) field and its applicability for space networks, JPL developed MACHETE models for DTN Bundle Protocol (BP) and Licklider/Long-haul Transmission Protocol (LTP). DTN is an Internet Research Task Force (IRTF) architecture providing communication in and/or through highly stressed networking environments such as space exploration and battlefield networks. Stressed networking environments include those with intermittent (predictable and unknown) connectivity, large and/or variable delays, and high bit error rates. To provide its services over existing domain specific protocols, the DTN protocols reside at the application layer of the TCP/IP stack, forming a store-and-forward overlay network. The key capabilities of the Bundle Protocol include custody-based reliability, the ability to cope with intermittent connectivity, the ability to take advantage of scheduled and opportunistic connectivity, and late binding of names to addresses.

Segui, John S.↗
DOE OSTI2022

Luminescent solar concentrators and related methods of manufacturing

Luminescent solar concentrators in accordance with various embodiments of the invention can be designed to minimize photon thermalization losses and incomplete light trapping using various components and techniques. Cadmium selenide core, cadmium sulfide shell (CdSe/CdS) quantum dot (“QD”) technology can be implemented in such devices to allow for near-unity QDs and sufficiently large Stokes shifts. Many embodiments of the invention include a luminescent solar concentrator that incorporates CdSe/CdS quantum dot luminophores. In further embodiments, anisotropic luminophore emission can be implemented through metasurface/plasmonic antenna coupling. In several embodiments, red-shifted luminophores are implemented. Additionally, top and bottom spectrally-selective filters, such as but not limited to selectively-reflective metasurface mirrors and polymeric stack filters, can be implemented to enhance the photon collection efficiency. In some embodiments, luminescent solar concentrator component is optically connected in tandem with a planar Si subcell, forming a micro-optical tandem luminescent solar concentrator.

Needell, David R.↗
DOE OSTI2021

Buried Interfaces in Halide Perovskite Photovoltaics

Understanding the fundamental properties of buried interfaces in perovskite photovoltaics is of paramount importance to the enhancement of device efficiency and stability. Nevertheless, accessing buried interfaces poses a sizeable challenge because of their non-exposed feature. In this paper, the mystery of the buried interface in full device stacks is deciphered by combining advanced in situ spectroscopy techniques with a facile lift-off strategy. By establishing the microstructure-property relations, the basic losses at the contact interfaces are systematically presented, and it is found that the buried interface losses induced by both the sub-microscale extended imperfections and lead-halide inhomogeneities are major roadblocks toward improvement of device performance. The losses can be considerably mitigated by the use of a passivation-molecule-assisted microstructural reconstruction, which unlocks the full potential for improving device performance. The findings open a new avenue to understanding performance losses and thus the design of new passivation strategies to remove imperfections at the top surfaces and buried interfaces of perovskite photovoltaics, resulting in substantial enhancement in device performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Type-I and type-II interfaces in a MoSe 2 /WS 2 van der Waals heterostructure

We report experimental evidence that MoSe 2 and WS 2 allow the formation of type-I and type-II interfaces, according to the thickness of the former. Heterostructure samples are obtained by stacking a monolayer WS 2 flake on top of a MoSe 2 flake that contains regions of thickness from one to four layers. Photoluminescence spectroscopy and transient absorption measurements reveal a type-II interface in the regions of monolayer MoSe 2 in contact with monolayer WS 2 . In other regions of the heterostructure formed by multilayer MoSe 2 and monolayer WS 2 , features of type-I interface are observed, including the absence of charge transfer and dominance of intralayer excitons in MoSe 2 . Furthermore, the coexistence of type-I and type-II interfaces in a single heterostructure offers opportunities to design sophisticated two-dimensional materials with finely controlled photocarrier behaviors.

2D materials↗