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Structural insights into binding of polyglutamylated tetrahydrofolate by serine hydroxymethyltransferase 8 from soybean

Tetrahydrofolate and its derivatives participate in one-carbon transfer reactions in all organisms. The cellular form of tetrahydrofolate (THF) is modified by multiple glutamate residues and polyglutamylation plays a key role in organellar and cellular folate homeostasis. In addition, polyglutamylation of THF is known to increase the binding affinity to enzymes in the folate cycle, many of which can utilize polyglutamylated THF as a substrate. Here, we use X-ray crystallography to provide a high-resolution view of interactions between the enzyme serine hydroxymethyltransferase (SHMT), which provides one carbon precursors for the folate cycle, and a polyglutamylated form of THF. Our 1.7 Å crystal structure of soybean SHMT8 in complex with diglutamylated 5-formyl-THF reveals, for the first time, a structural rearrangement of a loop at the entrance to the folate binding site accompanied by the formation of novel specific interactions between the enzyme and the diglutamyl tail of the ligand. Biochemical assays show that additional glutamate moieties on the folate ligand increase both enzyme stability and binding affinity. Together these studies provide new information on SHMT structure and function and inform the design of anti-folate agents.

59 BASIC BIOLOGICAL SCIENCES↗

Lignin Extraction and Condensation as a Function of Temperature, Residence Time, and Solvent System in Flow-through Reactors

Solvolytic extraction of lignin from biomass is a critical step in lignin-first biorefining, including the reductive catalytic fractionation (RCF) process. Key to optimal RCF processing is the ability to rapidly extract lignin from biomass at high delignification extents and transfer the lignin molecules to a catalyst surface in a time frame that minimizes lignin condensation reactions. Here, we use a flow-through reactor to study the effects of temperature (175–250 °C), residence time (9 to 36 min), and solvent composition (methanol and methanol–water) on lignin extraction and condensation. We evaluated three metrics at each condition: total delignification, delignification rate, and extent of condensation, the latter measured by a decrease in monomer yield for batch hydrogenolysis reactions of solvolysis liquor compared to batch RCF reactions. We observe that delignification is predominantly determined by temperature, while residence time dictates the lignin condensation extent. Moreover, the extent of both extraction and condensation increased in the methanol–water solvent system compared to that in the methanol system. Lignin extracted in methanol is stable up to 18-min residence times at or below 225 °C, while a majority of the lignin extracted in methanol–water is condensed with a 9-min residence time at 200 °C. These results can inform reactor designs and solvent selection for lignin-first biorefining processes that aim to physically separate the biomass and catalyst.

biorefining↗

Atomically Precise Membranes for the Separation of Gases

Industrial separations require enormous amounts of energy, accounting for approximately half the industrial energy use and 10–15% of the total energy consumption. Distillation alone accounts for about half the energy demand for industrial separations. If these processes could be replaced by an energy-efficient membrane separation process, this energy demand could be reduced by 90%. However, although some membrane processes have made inroads into thermal distillation, for membrane-based separations to replace the distillation process to a far more significant and practical level, new membranes with higher robustness, selectivity, and flux still need be developed. In this membrane development program, we leveraged Temple University’s prior work in spiroligomers to develop robust membrane structures. These structures can be formed into atomically precise pores by controlling the chemical synthesis and the oligomer building blocks to first build precisely controlled macrocycles and then subsequently crosslinking these macrocycles to produce a membrane. Furthermore, through the highly controllable chemistry of our molecular building blocks, not only can we integrate pores with highly controllable and reproducible size and morphology, but we can also target internal functionalization. By using a range of scalable membrane synthesis approaches, combined with control of each and every pores internal chemistry and molecular conformation we can achieve membrane structures that can display the ultimate in high selectivity and permeance. The Mainstream-Temple University membranes can be designed to achieve ultra-selective separations based on the key factors of molecular size, shape, and functionality. In our approach to fabricate scalable atomically precise membranes, we used our molecular Lego nanostructures. We demonstrated an approach to create atomically precise pores within the membrane with pores that are the dimensions of the molecule we are trying to separate. Moreover, in addition to controlling the morphology of the membrane structure by controlling the size of every pore, we can also decorate every pore with precisely targeted and placed functional groups. These accurately placed functional groups can provide selective binding to molecules and provide enhanced selectivity via a facilitated transport mechanism. In Phase II, the Mainstream-Temple University team demonstrated the scalable synthesis of oligomers and the ability to control the pore internal and external functionality, or chemistry, to allow the fabrication of a thin-film membrane. The initial steps of the spiroligomer synthesis to produce the two key bis-amino enantiomer building blocks were scaled from the gram scale to the kilogram scale, obtaining 25 kg of the materials by transferring the procedure to a toll manufacturer. Finally, we successfully optimized the fabrication of these macrocycles into robust membranes. We successfully transitioned from a laboratory based, hard-to-scale Langmuir trough synthesis to a highly scalable, roll-to-roll applicable, interfacial polymerization process. During this Phase II program, we established a platform of atomically precise membranes where our highly controllable, atomically precise macrocycles served as a scaffold with precisely and uniformly controlled pores. Furthermore, this layer can be tailored to accommodate a diverse range of functional groups, which both further controlled the pore size to enhance the sieving effect as well as imparting precisely controlled targeted selectivity through biomimetic molecular interactions. In this Phase II, we established and scaled up a platform approach to both tune the pore size and chemistry as well as scale it to produce membranes that can be applied to a wide range of industries. In future development, the project team expects to scale up both the macrocycle building block production and interfacial polymerization process to produce the atomically precise membrane with targeted pore sizes and pore chemistries.

36 MATERIALS SCIENCE↗

An Overview of Non-LWR Vessel Cooling Systems for Passive Decay Heat Removal (Technical Letter Final Report)

The following report provides a technical review of various reactor vessel cooling system (VCS) concepts under consideration for decay heat removal (DHR) in non-light water advanced reactor designs. This review focuses on ex-vessel designs, including the Reactor Cavity Cooling System (RCCS), the Reactor Vessel Auxiliary Cooling System (RVACS), and hybrid iterations, using both air and water cooling to achieve their heat removal function. Based on a literature review of publicly available sources published between 1979 and 2021, a technical summary is presented detailing existing and planned VCS design options, their applicability to specific reactor type, and review of authored research and development studies. Following an assessment of the availability of data and modeling tools, an evaluation was performed analyzing their likely performance during normal, degraded, and accident conditions, including reliability, stability, and longevity. With renewed consideration of air-based DHR systems by some US vendors, there is a need to fully understand the complexities inherent to natural circulation systems, and more importantly, how they may influence safety-related heat removal functions and system performance. For DHR systems that rely on air-based mode of cooling, this entails quantification of the impacts of low flow conditions during start-up, relative elevations of inlet and outlet ducts for below-grade installations, effects of the use of multiple parallel chimneys for redundancy, and impact of weather conditions at the plant site. For systems relying on water-based mode cooling, reliance on limited coolant inventory in an event of pipe break or extended duration accident scenarios, sensitivities related to stability of boiling flow and heat transfer conditions, and quantification of full-scale structural vibrations on balance of plant structures are among the complicating factors.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Validation of Fitness for Duty Standards Using Pre- and Post-Flight Capsule Egress and Suited Functional Performance Tasks in Simulated Reduced Gravity (Pilot Egress Fitness)

As NASA prepares for exploration missions, it will be critical to understand and build upon known crew capabilities. Specifically, we need to know the functional capacities of crew at different stages of a mission and characterize these profiles so that the appropriate vehicle requirements and mission concepts of operations (ConOps) can be developed. One of the most complex phases of any missions is when there is a transition between gravity environments. For instance, both physiological adaptation to microgravity and subsequent re-entry into a gravity environment result in reduced functional capacity, even with rigorous adherence to inflight countermeasures. Quantification of the astronauts’ post-landing functional performance is necessary to design ConOps for exploration missions. Specifically, these two high-risk tasks may have to be performed soon after gravity transitions: •Unassisted capsule egress task after return to Earth •Planetary extravehicular activity (EVA) soon after landing on Mars or the Moon This study has been broken down into two phases. A pilot phase to assess the overall feasibility and demonstrate the capability to do these tasks shortly after landing and the full Egress Fitness study, which will be part of the CIPHER complement. This study uses a functional task approach to characterize performance of these high-risk tasks in long-duration ISS crewmembers before flight and shortly after return to Earth. Prior to any testing, each astronaut subject completes a suit fit check to ensure adequate sizing and mobility to be able to complete the EVA tasks. Pilot Egress Fitness pre-flight and post-flight testing includes an Earth based emergency egress out of a functional capsule mockup, and a short Mars gravity EVA simulation including suit donning, hatch egress, ladder descent, task board cable operations, baggage transfer over sand/rocky regolith, alignment with a rear entry port, and suit egress. Pre-flight testing can occur almost anytime pre-flight, but post-flight scheduling is much more critical with the capsule egress test occurring 1-4 hours after landing and the planetary EVA approximately 18-36 hours after landing. Data collected for both tasks includes task completion time, photo, and video. The EVA portion also includes collection of metabolic and heart rate. Pilot Egress Fitness study has completed baseline pre-flight testing on 3 astronaut subjects. Post-flight testing of the first two subjects will be completed in November 2021 and the final subject around March 2022. Results and lessons learned from this pilot study will inform the full Egress Fitness study, which will incorporate additional pre-flight sessions, longer EVA tasks, and post-flight testing on R+1, 4, and 7 to characterize the timeframe of recovery

J R Norcross↗

Calorimeter Heat Flux Trends in NASA’s Subscale Rotating Detonation Rocket Engine

A calorimeter-style rotating detonation rocket engine (RDRE) outer chamber body was designed, additively manufactured in GRCop-42, and hot-fire tested in test cell 105 at NASA Marshall Space Flight Center (MSFC) in Huntsville, AL in August 2024. Steady-state, spatially resolved heat flux and chamber pressure were measured at 13 and 9 locations from the injector face, respectively, for a variety of test conditions and hardware configurations with gaseous methane and oxygen propellants. The 2-in. diameter highly instrumented design, enabled by metal additive manufacturing (AM), allowed for simultaneous measurement of heat flux and chamber pressure through 44 long duration hot-fire tests without failure. Of the 44 tests, only 3 of the tests featured chamber pressures below 100 psia and are discussed in this work. Heat flux trends for this subscale hardware are explored with respect to local propellant mass flux for several different injectors, chamber lengths, and chamber “subsonic” area ratios (contraction ratios). Results show that for increasing chamber pressure, a reduced amount of energy per kilogram of propellant is transferred to the wall. Switching injectors affects the near-face heat flux and chamber pressure profiles. Chamber length does not noticeably affect the heat flux profile but increases bulk heat load. A subsonic area ratio greater than 1 reduces heat losses to the wall compared to a straight annulus case. Equivalence ratio shift did not significantly affect heat flux. Computational fluid dynamics (CFD) and conjugate heat transfer (CHT) analyses were performed to delineate 3-D heat transfer and coolant mass flow maldistribution effects and create a calorimeter transfer function to transform heat flux data and mitigate the profile distortions. Additional CFD/CHT simulations were performed using experimental data as boundary conditions to assess local nucleate boiling propensity during testing and to assess projected hot wall temperatures for future fatigue assessment. Vapor fractions were observed locally for several cases. It is anticipated that this effort will provide a common framework for coolant system design/analysis in calorimeter systems for rocket-based and air-breathing combustors, ensuring greater repeatability in calorimetry measurements across the research community.

Joseph Hernandez-McCloskey↗

Combining Landau–Zener theory and kinetic Monte Carlo sampling for small polaron mobility of doped BiVO 4 from first-principles

Transition metal oxides such as BiVO 4 are promising photoelectrode materials for solar-to-fuel conversion applications. However, their performance is limited by the low carrier mobility (especially electron mobility) due to the formation of small polarons. Recent experimental studies have shown improved carrier mobility and conductivity by atomic doping; however the underlying mechanism is not understood. A fundamental atomistic-level understanding of the effects on small polaron transport is critical to future material design with high conductivity. We studied the small polaron hopping mobility in pristine and doped BiVO 4 by combining Landau–Zener theory and kinetic Monte Carlo (kMC) simulation fully from first-principles, and investigated the effect of dopant–polaron interactions on the mobility. We found that polarons are spontaneously formed at V in both pristine and Mo/W doped BiVO 4 , which can only be described correctly by density functional theory (DFT) with the Hubbard correction (DFT+U) or hybrid exchange-correlation functional but not local or semi-local functionals. We found that DFT+U and dielectric dependant hybrid (DDH) functionals give similar electron hopping barriers, which are also similar between the room temperature monoclinic phase and the tetragonal phase. The calculated electron mobility agrees well with experimental values, which is around 10 -4 cm 2 V -1 s -1 . We found that the electron polaron transport in BiVO4 is neither fully adiabatic nor nonadiabatic, and the first and second nearest neighbor hoppings have significantly different electronic couplings between two hopping centers that lead to different adiabaticity and prefactors in the charge transfer rate, although they have similar hopping barriers. Without considering the detailed adiabaticity through Landau–Zener theory, one may get qualitatively wrong carrier mobility. We further computed polaron mobility in the presence of different dopants and showed that Cr substitution of V is an electron trap while Mo and W are “repulsive” centers, mainly due to the minimization of local lattice expansion by dopants and electron polarons. The dopants with “repulsive” interactions to polarons are promising for mobility improvement due to larger wavefunction overlap and delocalization of locally concentrated polarons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Psychophysical Evaluation of Three-Dimensional Auditory Displays

This report describes the process made during the first year of a three-year Cooperative Research Agreement (CRA NCC2-542). The CRA proposed a program of applied of psychophysical research designed to determine the requirements and limitations of three-dimensional (3-D) auditory display systems. These displays present synthesized stimuli to a pilot or virtual workstation operator that evoke auditory images at predetermined positions in space. The images can be either stationary or moving. In previous years. we completed a number of studies that provided data on listeners' abilities to localize stationary sound sources with 3-D displays. The current focus is on the use of 3-D displays in 'natural' listening conditions, which include listeners' head movements, moving sources, multiple sources and 'echoic' sources. The results of our research on two of these topics, the role of head movements and the role of echoes and reflections, were reported in the most recent Semi-Annual Pro-ress Report (Appendix A). In the period since the last Progress Report we have been studying a third topic, the localizability of moving sources. The results of this research are described. The fidelity of a virtual auditory display is critically dependent on precise measurement of the listener''s Head-Related Transfer Functions (HRTFs), which are used to produce the virtual auditory images. We continue to explore methods for improving our HRTF measurement technique. During this reporting period we compared HRTFs measured using our standard open-canal probe tube technique and HRTFs measured with the closed-canal insert microphones from the Crystal River Engineering Snapshot system.

Wightman, Frederic L.↗

Operations of the Optical Communications Demonstration for the Orion EM-2 Mission

The GSFC implementation of an Optical Communication System to demonstrate an operational optical communication link for Orion EM-2. It will serve as a base for providing an operational optical communications capability for future Orion missions. GSFC plans to maintain a development path for the optical communication flight terminal to allow commercialization and implementation on future Orion missions. The Orion optical module part of the optical communications flight terminal and its control electronics have a common architecture with the ILLUMA-T optical terminal provided by GSFC for use on the ISS. The plan is to flow data from Orion through the Optical Communication Fight Terminal to the Optical Communication Ground Terminal and reverse. NASA's Orion spacecraft is an exploratory vehicle designed for longer-duration flights beyond the Moon. Following Orion's Exploration Mission-1 (EM-1), during which the spacecraft will travel beyond the Moon, enter a distant retrograde orbit around the Moon and return to Earth unmanned, Exploration Mission-2 (EM-2) will see a crewed spacecraft complete a slightly different flight path. First crewed test flight of the Orion spacecraft, currently targeting a June 30, 2022 launch. The mission involves: One revolution in Low Earth Orbit (LEO) parking orbit to verify basic Orion systems functionality and deploy solar arrays. A single 42-hour Highly Elliptical Orbit (HEO) intermediate checkout orbit allows characterization of the Orion vehicle system performance prior to committing to a cis-lunar flight. Trans Lunar Injection (TLI) burn using Orion Service Module (SM) main engine, which sends Orion on a lunar flyby and free return. Skip reentry at lunar return velocities to splashdown off the coast of San Diego. Total mission duration is approximately 10 days. EM-2 is the first crewed mission of the Orion Spacecraft that crew brings more video up/downloads, file transfers, and real-time chats with family back home and high-rate communications enables live HD streaming for Crew conferences, Public Affairs Office (PAO) events, and significant mission events. Also still collecting vehicle data on numerous Orion subsystems via Development Flight Instrumentation (DFI) allows large data volume returns sooner for DFI and future science payloads, as opposed to waiting for end-of-mission. O2O is a demonstration of operational utility system tested as a Developmental Test Objective (DTO) and not required to meet mission requirements/success/ Flight Test Objectives (FTO). EM-2 architecture is as close to future mission operational architecture as possible.Orion subsystems (video, DFI, etc.) expected to generate ~250 GB of data in the first 24 hours of flight. Total data generated over the mission estimated to be more than 400 GBUsing S-Band alone, Orion limited to ~ 6GB of data downlink per day. Because of this limitation, Orion is planning to limit live video downlinks on EM-1 in order to downlink high priority fileswith 1 hour/day of Optical Communication, Orion could downlink ~6x more data per day (~ 36GB/day).The optical communication system is capable of multiple data rates up to at least 80 Mbps downlink for the transfer of Orion data to Earth while Orion is operating in the lunar vicinity.

Optical Communication↗

Lignin Extraction and Condensation as a Function of Temperature, Residence Time, and Solvent System in Flow-through Reactors

Solvolytic extraction of lignin from biomass is a critical step in lignin-first biorefining, including the reductive catalytic fractionation (RCF) process. Key to optimal RCF processing is the ability to rapidly extract lignin from biomass at high delignification extents and transfer the lignin molecules to a catalyst surface in a time frame that minimizes lignin condensation reactions. Here, we use a flow-through reactor to study the effects of temperature (175-250 °C), residence time (9 to 36 min), and solvent composition (methanol and methanol-water) on lignin extraction and condensation. We evaluated three metrics at each condition: total delignification, delignification rate, and extent of condensation, the latter measured by a decrease in monomer yield for batch hydrogenolysis reactions of solvolysis liquor compared to batch RCF reactions. We observe that delignification is predominantly determined by temperature, while residence time dictates the lignin condensation extent. Moreover, the extent of both extraction and condensation increased in the methanol-water solvent system compared to that in the methanol system. Lignin extracted in methanol is stable up to 18-min residence times at or below 225 °C, while a majority of the lignin extracted in methanol-water is condensed with a 9-min residence time at 200 °C. These results can inform reactor designs and solvent selection for lignin-first biorefining processes that aim to physically separate the biomass and catalyst.

09 BIOMASS FUELS↗

Development of thermomechanical life prediction models for thermal barrier coatings

Thermal barrier coatings (TBCs) for turbine airfoils in high-performance engines represent an advanced materials technology with both performance and durability benefits. The foremost TBC benefit is the reduction of heat transferred into air-cooled components. To achieve these benefits, however, the TBC system must be reliable. Mechanistic thermomechanical and thermochemical life models and statistically significant design data are therefore required for the reliable exploitation of TBC benefits on gas turbine airfoils. Garrett's NASA-HOST Program (NAS3-23945) is designed to fulfill these requirements. This program focuses on predicting the lives of two types of strain-tolerant and oxidation-resistant TBC systems that are produced by commercial coating suppliers to the gas turbine industry. The plasma-sprayed TBC system, composed of a low-pressure plasma-spray (LPPS) applied oxidation resistant NiCrAlY bond coating, and an air-plasma-sprayed yttria partially stabilized zirconia insulated layer is applied by both Chromalloy and Klock. The second type of TBC is applied by the electron beam-physical vapor deposition process by Temescal. Thermomechanical life models are being tailored to predict TBC strain tolerance in terms of materials, engine, and mission parameters. Continuum and fracture mechanics approaches and statistical methods are being evaluated to develop tensile and compressive strain functions required to drive a mission analysis capable thermomechanical life model for TBCs. Results of initial testing to calibrate these life models will be presented.

Strangman, T. E.↗

Molar Absorptivities of U(VI), U(IV), and Pu(III) in Nitric Acid Solutions of Various Concentrations Relevant to Developing Nuclear Fuel Recycling Flowsheets

Testing of a co-decontamination (CoDCon) tributyl phosphate (TBP) based solvent extraction flowsheet is being performed to optimize conditions for achieving a target U/Pu ratio in the Pu-containing product. The flowsheet is designed to directly produce a mixture of U and Pu with a U/Pu mass ratio of 7/3. The system is monitored in real time using optical spectroscopy, which allows for control of the U/Pu ratio in the aqueous U/Pu nitrate product. On-line spectrophotometric monitoring of the aqueous stream at the reductive stripping step involves determination of U(VI), U(IV) and Pu(III) concentrations and relies on molar absorptivities of these species in nitric acid at a number of wavelengths corresponding to their peaks’ maxima. The magnitudes of these molar absorptivities are a sensitive function of nitric acid concentration and have to be determined as precisely as possible using an off-line spectrophotometry under well controlled conditions. This step (called training set acquisition) is typically performed not in a high contamination area of radiological glovebox where flow-through cells and other on-line equipment are installed but in a less aggressive environment of a radiological fume hood with much better control of stock solutions quality, dilution factors, optical absorbance scale calibration, etc. This is followed by the calibration transfer between the off-line instrument and the instrument deployed during extraction and stripping runs. This paper reports values of molar absorptivities of U(VI), U(IV), and Pu(III) in nitric acid solution of 0.5 M to 4 M concentration and compares them with available technical literature data. Results of off-line spectrophotometric analysis of selected aqueous grab samples from one of CoDCon runs show satisfactory agreement with total uranium and plutonium concentrations determined in the same samples by ICP-MS.

Sinkov, Sergey I.↗

Damage detection through Förster Resonance Energy Transfer in mechanoresponsive polymer nanocomposites

Polymer nanocomposites offer design solutions to control and tune optical, conductive, topological, and thermomechanical properties of advanced and multifunctional materials. Because of their ubiquitous nature, methodologies to diagnose failure or structural changes in the nanocomposites are of significant interest. Herein, we report a nanocomposite system loaded with quantum dots and coumarin-modified carbon nanotubes that transduce mechanical force into fluorescence at a strain, for the first time, as low as 7.5%. Our comprehensive studies detail the optical, morphological, and thermomechanical properties of these nanocomposites to establish the fundamental reason behind the activation of fluorescence. Here our results indicate that bare carbon nanotubes can irreversibly quench the fluorescence from quantum dots and that the coumarin-modified carbon nanotubes mitigate the quenching through Förster Resonance Energy Transfer. Next, the application of force to the sample changes the quantum dot-carbon nanotube spacing as well as the carbon nanotube morphology to activate fluorescence in the nanocomposite. Overall, this force activation of fluorescence can serve as a general strategy for the development of a new class of mechano-responsive nanocomposites that impart polymeric materials with desirable functionalities including damage sensing and mechanical strength.

36 MATERIALS SCIENCE↗

Photocatalytic Semiconductor–Metal Hybrid Nanoparticles: Single-Atom Catalyst Regime Surpasses Metal Tips

Semiconductor–metal hybrid nanoparticles (HNPs) are promising materials for photocatalytic applications, such as water splitting for green hydrogen generation. While most studies have focused on Cd containing HNPs, the realization of actual applications will require environmentally compatible systems. Using heavy-metal free ZnSe-Au HNPs as a model, we investigate the dependence of their functionality and efficiency on the cocatalyst metal domain characteristics ranging from the single-atom catalyst (SAC) regime to metal-tipped systems. The SAC regime was achieved via the deposition of individual atomic cocatalysts on the semiconductor nanocrystals in solution. Utilizing a combination of electron microscopy, X-ray absorption spectroscopy, and X-ray photoelectron spectroscopy, we established the presence of single Au atoms on the ZnSe nanorod surface. Upon increased Au concentration, this transitions to metal tip growth. Photocatalytic hydrogen generation measurements reveal a strong dependence on the cocatalyst loading with a sharp response maximum in the SAC regime. Ultrafast dynamics studies show similar electron decay kinetics for the pristine ZnSe nanorods and the ZnSe-Au HNPs in either SAC or tipped systems. This indicates that electron transfer is not the rate-limiting step for the photocatalytic process. Combined with the structural-chemical characterization, we conclude that the enhanced photocatalytic activity is due to the higher reactivity of the single-atom sites. This holistic view establishes the significance of SAC-HNPs, setting the stage for designing efficient and sustainable heavy-metal-free photocatalyst nanoparticles for numerous applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Photoinduced charge transfer in transition metal dichalcogenide heterojunctions – towards next generation energy technologies

Increasing interest in using two-dimensional transition metal dichalcogenides (2D TMDCs) in optical energy conversion technologies creates a demand for improving the yields and lifetimes of photogenerated charge carriers. Despite inherently fast photocarrier decay in neat 2D TMDCs, the unique photophysics in these quantum-confined systems motivates continued effort to control the evolution of photoexcited states and create functional devices. Here, an intriguing strategy to accomplish this goal is to employ TMDCs in heterojunctions with appropriate semiconductors, where energy level offsets drive photoinduced charge transfer (PCT) across material interfaces. PCT in TMDC-based systems can be optimized for many different applications, such as driving free carriers to photocatalytic sites for redox reactions like water splitting, extracting charge to perform work in photovoltaics or photodetectors, and manipulating the spin and momentum valley electronic degrees of freedom for quantum computing systems. Here, we review recent strides in optimizing PCT for such applications through greater fundamental understanding of the photophysics that occurs at TMDC/semiconductor interfaces. After giving an overview of isolated TMDC properties, synthetic methods, and the basics of PCT, we discuss TMDCs in heterojunctions with several classes of materials, including other TMDCs, small molecule semiconductors, polymers, single-walled carbon nanotubes, quantum dots, perovskites, and electrolytes. In addition to highlighting the unique benefits of each materials category, we also identify parallels across common themes, such as the roles of charge-transfer states, spin, electronic coupling, delocalization, interfacial atomic morphology, and the precise design of energy landscapes to direct charge and energy motion. We hope to capture a broad range of the valuable work in this fast-paced field to inspire new research directions for employing PCT in targeted TMDC-based systems.

30 DIRECT ENERGY CONVERSION↗

A thermodynamic model of integrated liquid-to-liquid thermoelectric heat pump systems

Thermoelectric (TE) heat pumps (TEHPs) are advantageous for heating and cooling in various applications because of their modularity and simple design. A TEHP system includes the TE modules with p- and n-type materials bonded to substrates, plus heat exchangers, thermal interfaces to the heat exchangers, and heat transfer fluids. Although modeling an individual TE module has been extensively studied, limited studies have reported performance at the larger system-level. Furthermore, no prior study has addressed the impact of temperature-dependent TE material properties (e.g., electric resistivity, thermal conductivity, and Seebeck coefficient) on overall heat-pump-system-level performance. Here, this work presents a mathematical model for TEHP system performance based on Goldsmid's approach for TE material performance, “effective” TE material properties, Gnielinski's correlation for convective heat transfer, and thermal balance theory for a heat exchange network. This combined approach provides an accurate model of the liquid-to-liquid TEHP system. Three different approaches—one empirical, one based on the manufacturer's specifications, and one drawn from the literature—were then used to determine values for TE material properties. The first two methods treated properties as constants, while the last approach treated properties as surface-temperature-based functions. Finally, experimental TEHP data was used to validate the models, all with relative absolute deviations of approximately 10% when predicting heating capacity and 10%–25% when forecasting cooling capacity up to a 30 K surface temperature lift. The results demonstrated that, at the TEHP system level, the TE material properties could be treated as constants, avoiding solver iterations and reducing the performance uncertainty by up to 95%.

42 ENGINEERING↗

High-capacity ATHLETE Offloader Mobility Constructor Concept for Human Surface Exploration

Using cross-cabled, winch-tendon four-bar frames, a new Artemis-class ATHLETE system is a multi-limbed robotic mobility platform that is designed for surface traverse, precision placement, and offloading of heavy habitats and other large human exploration payloads from high-decked landers. Building upon lessons learned from the All-Terrain Hex-Limbed Extra-Terrestrial Explorer (ATHLETE) robotic mobility system developed for Constellation Lunar Surface Systems and Evolvable Mars Campaign, a high-capacity articulated crane / lift vehicle concept has been devised that would be equipped with multi-limb six-degree-of-freedom dexterity for a variety of tasks supporting planetary surface human exploration missions and outposts. The Artemis-class ATHLETE vehicle would use any combination of three to six wheel-onlimb combinations to provide a wide “outrigger” stance to transfer loads from a high center-of-gravity on sloped terrain to low stable carry configurations for long-distance traverses, and be capable of precision docking of payloads to previously positioned elements. The new vehicle concept improves upon previous Constellation-class ATHLETE versions by allowing modular hot-swapping of individual limbs to improve maintenance and flexibility. The extreme-capacity independent limbs can individually function as single cranes, and can be delivered separately via multiple lander manifests for later congregation into self-driving “Tri-ATHLETE” vehicles after delivery to the surface. This paper provides mission architecture targets and vehicle masses for stepped payload capacity values in Earth, Mars, and Lunar gravity environments, and discusses a variety of swappable tools, including wheeled mobility attachments, grippers, excavation tools, repair fixtures, ISRU extraction, winches, block & tackle rigging combinations, 3D printheads, and construction aids.

Wilcox, Brian↗

Accuracy Quantification of the Loci-CHEM Code for Chamber Wall Heat Transfer in a GO2/GH2 Single Element Injector Model Problem

A robust rocket engine combustor design and development process must include tools which can accurately predict the multi-dimensional thermal environments imposed on solid surfaces by the hot combustion products. Currently, empirical methods used in the design process are typically one dimensional and do not adequately account for the heat flux rise rate in the near-injector region of the chamber. Computational Fluid Dynamics holds promise to meet the design tool requirement, but requires accuracy quantification, or validation, before it can be confidently applied in the design process. This effort presents the beginning of such a validation process for the Loci-CHEM CFD code. The model problem examined here is a gaseous oxygen (GO2)/gaseous hydrogen (GH2) shear coaxial single element injector operating at a chamber pressure of 5.42 MPa. The GO2/GH2 propellant combination in this geometry represents one the simplest rocket model problems and is thus foundational to subsequent validation efforts for more complex injectors. Multiple steady state solutions have been produced with Loci-CHEM employing different hybrid grids and two-equation turbulence models. Iterative convergence for each solution is demonstrated via mass conservation, flow variable monitoring at discrete flow field locations as a function of solution iteration and overall residual performance. A baseline hybrid was used and then locally refined to demonstrate grid convergence. Solutions were obtained with three variations of the k-omega turbulence model.

West, Jeff↗