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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Red Dragon: Low-cost Access to the Surface of Mars using Commercial Capabilities

We will discuss the feasibility of using a minimally-modified variant of a SpaceX Dragon capsule as a low-cost, large-capacity, near-term, Mars lander for scientific and human-precursor missions. We have been evaluating such a Red Dragon platform as an option for a Discovery Program mission concept. A Red Dragon lander has the potential to be low cost primarily because it would be derived from a routinely-flying spacecraft. Dragon is being developed to ferry cargo and crew to and from the International Space Station (ISS). The cargo variant is currently undergoing test flights, which will be followed by standard ISS cargo missions and, eventually, crewed flights. The human variant, unlike other Earth-return vehicles, appears to also have most of the capabilities necessary to land on Mars. In particular, it has a set of high-thrust, throttleable, storable bi-propellant Super- Draco engines integrated directly into the capsule which are intended for launch abort and powered landings on Earth. These thrusters suggest the possibility of a parachute-free, fully-propulsive deceleration at Mars from supersonic speeds to the surface. Concepts for large, human-relevant landers (see, e.g., [1]) also often employ supersonic retro-propulsion; Red Dragon's entry, descent, and landing approach would scale to those landers. Further, SpaceX's Falcon Heavy launch vehicle, currently under development and expected to have its first flight in 2013, will be capable of sending Dragon on a trajectory to Mars. We will discuss our motivation for exploring a Red Dragon lander, the primary technical questions which determine its feasibility, and the current results of our analysis. In particular, we will examine entry, descent, and landing (EDL) in detail. We will describe the modifications to Dragon necessary for interplanetary cruise, EDL, and operations on the Martian surface.

Karcz, John↗
NASA NTRS2019

A Control Strategy for Turbine Electrified Energy Management

Hybrid electric propulsion architectures provide the infrastructure to enable additional benefits to the propulsion system that are otherwise unrealizable with the sole use of the current, state-of-the-art, gas-driven, turbine engines. The presence of electric machines (EMs) coupled to the shaft(s) of the turbine engine provide the ability to actively alter the operation of the engine to the benefit of the propulsion system and the aircraft it propels. This is the goal of the Turbine Electrified Energy Management (TEEM) concept, which at its broadest level addresses the management of energy across the electrified propulsion system. Prior work has demonstrated the use of this concept to alter steady-state operation and improve transient operability of a hybrid-electric propulsion system. The main benefits previously illustrated include the elimination of stability bleeds and expansion of the turbomachinery design space in order to enable more efficient designs. This paper focuses on the development of control strategies to implement the TEEM concept, and it explores several possible architecture variants for applying this concept. Comparison studies are conducted between a purely gas-driven turbofan (baseline engine configuration) and TEEM augmented variants of the baseline engine. The variants are distinguished by the shaft(s) that possess an EM. The configurations consider EMs on both shafts, an EM on the high pressure spool (HPS) only, and an EM on the low pressure spool (LPS) only. These configurations are referred to as the dual-spool configuration, the HPS configuration, and LPS configuration, respectively. The studies expose several options in configuring and controlling the system, including the use of a single EM coupled to a single shaft of a two-spool engine to positively impact the operability of both shafts. The studies also demonstrate the use of independently designed controllers for the electric machine(s) that allow for a decoupled control design process.

Electrified↗
NASA NTRS2016

Explorations of Quantum-Classical Approaches to Scheduling a Mars Lander Activity Problem

An effective approach to solving problems involving mixed (continuous and discrete) variables and constraints, such as hybrid systems, is to decompose them into subproblems and integrate dedicated solvers geared toward those subproblems. Here, we introduce a new framework based on a tree search algorithm to solve hybrid discrete-continuous problems that incorporates: (1) a quantum annealer that samples from the configuration space for the discrete portion and provides information about the quality of the samples, and (2) a classical computer that makes use of information from the quantum annealer to prune and focus the search as well as check a continuous constraint. We consider four variants of our algorithm, each with progressively more guidance from the results provided by the quantum annealer. We empirically test our algorithm and compare the variants on a simplified Mars Lander task scheduling problem. Variants with more guidance from the quantum annealer have better performance.

scheduling↗
NASA NTRS2019

Multilevel Monte Carlo Estimation of Unbiased Expectation via Sample Reuse and the Low Variance Estimation of Asymptotic Rates

A new variant of the multilevel Monte Carlo estimator [5, 3, 9, 12] is presented for the estimation of expectation statistics that utilizes sample reuse in specified levels, explicitly removes approximation error bias associated with numerically computed output quantities of interest that have an asymptotic limit behavior, and permits a low variance estimate of the asymptotic rate of convergence to that limit. In addition, it is shown that this new multilevel Monte Carlo variant can yield a computational cost savings. A review of Monte Carlo and multilevel Monte Carlo estimators is presented that includes analysis of expected value, expected mean squared error, and the calculation of optimized multilevel sample size parameters. The multilevel Monte Carlo estimator produces estimates of expectation for numerically approximated output quantities of interest that are biased by approximation error. When the quantity of interest can be modeled as the asymptotic limit of numerically approximated output quantities of interest, it is theoretically possible to remove this approximation error bias in the multilevel Monte Carlo estimator. In actual implementations, however, this procedure is unreliable due to statistical variability and inaccuracy in estimating the needed asymptotic limit. Analysis and numerical experiment show that the proposed variant of the multilevel Monte Carlo method greatly reduces (in some cases eliminates) the statistical variability in this limit estimation.

Barth, Timothy↗
NASA NTRS2019

A Control Strategy for Turbine Electrified Energy Management

Hybrid electric propulsion architectures provide the infrastructure to enable additional benefits to the propulsion system that are otherwise unrealizable with the sole use of the current, state-of-the-art, gas-driven, turbine engines. The presence of electric machines (EMs) coupled to the shaft(s) of the turbine engine provide the ability to actively alter the operation of the engine to the benefit of the propulsion system and the aircraft it propels. This is the goal of the Turbine Electrified Energy Management (TEEM) concept, which at its broadest level addresses the management of energy across the electrified propulsion system. Prior work has demonstrated the use of this concept to alter steady-state operation and improve transient operability of a hybrid-electric propulsion system. The main benefits previously illustrated include the elimination of stability bleeds and expansion of the turbomachinery design space in order to enable more efficient designs. This paper focuses on the development of control strategies to implement the TEEM concept, and it explores several possible architecture variants for applying this concept. Comparison studies are conducted between a purely gas-driven turbofan (baseline engine configuration) and TEEM augmented variants of the baseline engine. The variants are distinguished by the shaft(s) that possess an EM. The configurations consider EMs on both shafts, an EM on the high pressure spool (HPS) only, and an EM on the low pressure spool (LPS) only. These configurations are referred to as the dual-spool configuration, the HPS configuration, and LPS configuration, respectively. The studies expose several options in configuring and controlling the system, including the use of a single EM coupled to a single shaft of a two-spool engine to positively impact the operability of both shafts. The studies also demonstrate the use of independently designed controllers for the electric machine(s) that allow for a decoupled control design process.

Energy management↗
NASA NTRS2020

NASA’s Space Launch System: Launch Capability for Lunar Exploration and Transformative Science

Excitement is building for the first launch of NASA’s Space Launch System (SLS), a unique exploration asset for the agency’s Artemis lunar program as well as for a new generation of science missions. SLS is designed for an array of missions beyond Earth’s orbit. The flexible system, which can be configured for Orion, cargo or Orion with co-manifested payload missions, offers high escape velocities to send more mass to deep space destinations. When configured with an 8.4 m-diameter fairing, SLS offers unmatched payload volume for human exploration and science missions. The initial Block 1 variant will insert at least 26 metric tons (t) to trans-lunar injection (TLI) and the more powerful Block 1B vehicle will launch 34-37 t to TLI using a new-development upper stage. Much of the initial SLS Block 1 vehicle is complete, including the upper stage and payload section, the core stage, engines and the solid rocket boosters. The first mission, Artemis I, launching from modernized and upgraded facilities at Kennedy Space Center (KSC), will be an uncrewed test flight of SLS, Orion and ground processing, with a primary objective of testing Orion’s heat shield at lunar re-entry velocity. Artemis I will have accommodations for 13 6U CubeSat payloads. These CubeSat missions will be deployed along the upper stage disposal trajectory after Orion separates from the vehicle. A rare opportunity for CubeSats to be deployed beyond low Earth orbit (LEO), Artemis I CubeSat missions range from searching for hydrogen and other volatiles on the lunar South Pole to studying the acceleration mechanisms of solar and interplanetary particles from a heliocentric trajectory. With manufacturing of the initial vehicle complete, fabrication and procurement is progressing for the second flight of SLS and Orion, Artemis II. Also an SLS Block 1 and Orion flight launching from KSC, Artemis II will mark the return of American astronauts to deep space with a lunar flyby-free return trajectory mission. With the Artemis III flight, NASA has the goal to land the first woman and the next man on the Moon. Infrastructure beyond SLS will be required for this effort, including elements of the lunar Gateway as well as lunar rovers, landers and additional commercially supplied launch services. SLS, as the only vehicle with the capability to lift 26 t of mass to TLI in its initial Block 1 variant, will remain a key component of this new-era exploration program. Future variants – Block 1B and Block 2 –will lift 34-45 t to TLI. This paper will discuss the status of testing and integration for the Artemis I vehicle, manufacturing progress for the second vehicle and the manifest outlook for primary, co-manifested and secondary payloads in the current deep space exploration environment.

Creech, Stephen D.↗
NASA NTRSDate not supplied

NASA’s Space Launch System: New Launch Capability for Artemis Lunar and Deep Space Science Missions

With stacking and integration of the initial Block 1 Space Launch System (SLS) expected to begin in 2020, NASA’s powerful new launch vehicle is ready to take center stage in the agency’s Artemis program to return astronauts to the Moon. Combining the highest launch thrust and largest payload capacity ever developed, SLS also enables a new generation of high-C3 science missions to destinations such as the gas and ice giants, the Kuiper Belt, and even beyond the solar system. Block 1 is only the beginning, as the vehicle has a planned evolution path to progressively more powerful variants. In addition to these block upgrades providing increased lift capability, the vehicle can be configured to fly in crew configuration with the Orion spacecraft or in cargo configuration with payload fairings for launching science mission or large infrastructure, providing a flexible launch option. For Artemis I, the first SLS flight, the Block 1 vehicle in the crew configuration will send an uncrewed Orion spacecraft to lunar orbit for a thorough systems checkout before the crewed Artemis II flight. The Block 1 vehicle uses a proven propulsion system consisting of solid rocket boosters and RS-25 engines to lift more than 27 metric tons [t] to trans-lunar injection (TLI). In its cargo configuration, Block 1 can be fitted with a 5 m payload fairing. The second variant, Block 1B, uses a more powerful upper stage to increase payload mass to TLI to 38-42 t, depending on crew or cargo configuration. In the crew configuration, a co-manifested payload of up to 10 t can ride along in the Universal Stage Adapter (USA), which has as much volume for payloads as a 5 m-class payload fairing. The Block 2 evolved variant will lift 43-46 t to TLI, depending on crew or cargo configuration. The Block 1B and Block 2 vehicles can be outfitted with an 8.4 m-diameter payload fairing, available in 19.1 m and 27.4 m lengths, providing unprecedented volume for payloads. Larger-diameter 10 m fairings may also be an option in the future on the Block 2 vehicle. The unrivalled mass, volume and high-energy launches of SLS can provide significant mission flexibility for payloads and/or additional upper stages to open trade space for a new generation of exploration missions. SLS was designed to meet requirements for launching large-volume infrastructure as outlined in numerous studies of missions to cislunar space or Mars. Mission concept studies from the science community also point toward new possibilities enabled by SLS. Probes with more robust science packages can be sent to the gas giants. Dual spacecraft can be manifested for missions to Uranus and Neptune. Additional third or fourth payload stages can be encapsulated in the payload fairings to achieve missions to the Kuiper Belt or beyond. In addition, the large volume can be used to design and deploy wide-aperture mirrors on future space telescopes and to enable nuclear-thermal propulsion missions. At AIAA Ascend, the SLS Program will provide technical information on vehicle capabilities as well as descriptions of ongoing discussions with mission planners for utilizing the vehicle for an array of deep space missions.

Stephen Creech↗
NASA NTRSDate not supplied

Designing A Coaxial Quadrotor for Urban Air Mobility

The NASA Revolutionary Vertical Lift Technology Project has created several Urban Air Mobility reference design vehicles to aid the burgeoning UAM industry. With over 700 conceptual designs already proposed, much interest has been generated across many unique configurations to bring vertical flight to the masses. The quadrotor configuration is one of the NASA reference vehicles, and does have some conceptual designs proposed in the industry. This study looks at the conceptual design of a coaxial quadrotor vehicle as an extension of the NASA RVLT quadrotor concept vehicle. The coaxial quadrotor has a similar layout to the quadrotor, but with a coaxial rotor at each of the four corners of the vehicle. Trade studies carried out using the NASA Design and Analysis of Rotorcraft (NDARC) tool analyzed the vehicle sizing, design gross weight, and performance for four design variants. The variants all use the baseline coaxial quadrotor layout, but analyze the effects of two major design choices: 1) variable pitch vs variable speed rotor control, and 2) motor to rotor power transmission via a gearbox vs direct-drive. The results indicate one design variant may have more benefits on some of the design objectives while another configuration may better satisfy the others.

UAM↗
DOE OSTI2025

MOOSE ProbML: Parallelizable Probabilistic Machine Learning and Uncertainty Quantification Capabilities

The Multiphysics Object Oriented Simulation Environment (MOOSE) is a widely used open- source finite element software for performing multiphysics multiscale simulations in a massively parallel fashion. Recently, the computational team at Idaho National Laboratory (INL) has implemented Probabilistic Machine Learning (ProbML) capabilities in MOOSE—in a parallelized fashion—and enable active learning with large-scale computational models for tasks such as surrogate model development, scale bridging, forward/inverse uncertainty quantification (UQ), Bayesian optimization, etc. This presentation summarizes these developments in MOOSE along with demonstrations on several real applications relevant to nuclear energy. At the fundamental level, samplers like Monte Carlo/Latin Hypercube, variance reduction, parallelized Markov Chain Monte Carlo (MCMC) support uncertainty propagation in both forward and inverse settings. These samplers can be integrated with the Gaussian processes (GP) suite in MOOSE, which offer several variants like scalar GPs, multi-output GPs, and deep GPs, to enable active learning. These GPs can be tuned using gradient-based optimization methods like Adam and its variants or gradient-free methods like the elliptical slice sampler (a variant of MCMC adept under Gaussian settings) for more complex covariance kernels or likelihoods whose gradient computations can be cumbersome. A variety of batch acquisition functions permit parallelized evaluation of the computational model and support different learning objectives with high efficiency like Bayesian inference, global surrogate development, optimization, etc. Furthermore, libtorch integration supports training, evaluation, and re-training of neural networks and other complex machine learning models in active learning settings. The impacts of these developments are shown on several real applications: (1) nuclear fuel inverse UQ and model inadequacy assessment using the Kennedy O’Hagan framework; (2) uncertainty aware surrogate modeling for additive manufacturing to predict field quantities; (3) nuclear reactor rare events analysis; and (4) complex fluid flow prediction using a global surrogate with quantified prediction uncertainty. Finally, the outlook of MOOSE ProbML is discussed for both outer-loop and inner-loop computations in the broad view to accelerate fuels and materials qualification, address gaps in knowledge and data, and assess new reactor/fuel systems.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Effect of Delta and Omicron Mutations on the RBD-SD1 Domain of the Spike Protein in SARS-CoV-2 and the Omicron Mutations on RBD-ACE2 Interface Complex

The receptor-binding domain (RBD) is the essential part in the Spike-protein (S-protein) of SARS-CoV-2 virus that directly binds to the human ACE2 receptor, making it a key target for many vaccines and therapies. Therefore, any mutations at this domain could affect the efficacy of these treatments as well as the viral-cell entry mechanism. We introduce ab initio DFT-based computational study that mainly focuses on two parts: (1) Mutations effects of both Delta and Omicron variants in the RBD-SD1 domain. (2) Impact of Omicron RBD mutations on the structure and properties of the RBD-ACE2 interface system. The in-depth analysis is based on the novel concept of amino acid-amino acid bond pair units (AABPU) that reveal the differences between the Delta and/or Omicron mutations and its corresponding wild-type strain in terms of the role played by non-local amino acid interactions, their 3D shapes and sizes, as well as contribution to hydrogen bonding and partial charge distributions. Our results also show that the interaction of Omicron RBD with ACE2 significantly increased its bonding between amino acids at the interface providing information on the implications of penetration of S-protein into ACE2, and thus offering a possible explanation for its high infectivity. Our findings enable us to present, in more conspicuous atomic level detail, the effect of specific mutations that may help in predicting and/or mitigating the next variant of concern.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

In-situ high energy X-ray diffraction study of deformation behavior in Nb nanoparticle-martensitic NiTi composite wire

Here, this study investigated the deformation behavior in Nb nanoparticle-martensitic NiTi composite wire during tensile loading by means of in-situ high-energy X-ray diffraction. Compared to Nb nanowires, the dispersedly distributed Nb nanoparticles have little effect on the transformation and deformation behaviors of NiTi matrix, causing the absence of R phase transformation and the occurrence of deformation twinning in NiTi matrix. Meanwhile, the occurrence of deformation twinning in NiTi matrix can reduce the shape strain to be coordinated by the unfavorable orientated martensite variants, and thus decreases the internal stress among NiTi martensite variants generated during martensite reorientation process. In addition, TEM result proved that Nb nanoparticles can achieve exceptionally large elastic strain in B19'-NiTi matrix (~4%), just as Nb nanowires. However, this large elastic strain (stress) will be released with the occurrence of NiTi deformation twinning.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Targeting the Spike Receptor Binding Domain Class V Cryptic Epitope by an Antibody with Pan-Sarbecovirus Activity

Novel therapeutic monoclonal antibodies (MAbs) must accommodate comprehensive breadth of activity against diverse sarbecoviruses and high neutralization potency to overcome emerging variants. Here, in this study, we report the crystal structure of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) receptor binding domain (RBD) in complex with MAb WRAIR-2063, a moderate-potency neutralizing antibody with exceptional sarbecovirus breadth, that targets the highly conserved cryptic class V epitope. This epitope overlaps substantially with the spike protein N-terminal domain (NTD) -interacting region and is exposed only when the spike is in the open conformation, with one or more RBDs accessible. WRAIR-2063 binds the RBD of SARS-CoV-2 WA-1, all variants of concern (VoCs), and clade 1 to 4 sarbecoviruses with high affinity, demonstrating the conservation of this epitope and potential resiliency against variation. We compare structural features of additional class V antibodies with their reported neutralization capacity to further explore the utility of the class V epitope as a pan-sarbecovirus vaccine and therapeutic target.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Swine-to-Ferret Transmission of Antigenically Drifted Contemporary Swine H3N2 Influenza A Virus Is an Indicator of Zoonotic Risk to Humans

Human-to-swine transmission of influenza A (H3N2) virus occurs repeatedly and plays a critical role in swine influenza A virus (IAV) evolution and diversity. Human seasonal H3 IAVs were introduced from human-to-swine in the 1990s in the United States and classified as 1990.1 and 1990.4 lineages; the 1990.4 lineage diversified into 1990.4.A–F clades. Additional introductions occurred in the 2010s, establishing the 2010.1 and 2010.2 lineages. Human zoonotic cases with swine IAV, known as variant viruses, have occurred from the 1990.4 and 2010.1 lineages, highlighting a public health concern. If a variant virus is antigenically drifted from current human seasonal vaccine (HuVac) strains, it may be chosen as a candidate virus vaccine (CVV) for pandemic preparedness purposes. We assessed the zoonotic risk of US swine H3N2 strains by performing phylogenetic analyses of recent swine H3 strains to identify the major contemporary circulating genetic clades. Representatives were tested in hemagglutination inhibition assays with ferret post-infection antisera raised against existing CVVs or HuVac viruses. The 1990.1, 1990.4.A, and 1990.4.B.2 clade viruses displayed significant loss in cross-reactivity to CVV and HuVac antisera, and interspecies transmission potential was subsequently investigated in a pig-to-ferret transmission study. Strains from the three lineages were transmitted from pigs to ferrets via respiratory droplets, but there were differential shedding profiles. These data suggest that existing CVVs may offer limited protection against swine H3N2 infection, and that contemporary 1990.4.A viruses represent a specific concern given their widespread circulation among swine in the United States and association with multiple zoonotic cases.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Identification of Novel, Replicable Genetic Risk Loci for Suicidal Thoughts and Behaviors Among US Military Veterans

Importance: Suicide is a leading cause of death; however, the molecular genetic basis of suicidal thoughts and behaviors (SITB) remains unknown. Objective: To identify novel, replicable genomic risk loci for SITB. Design, Setting, and Participants: This genome-wide association study included 633 778 US military veterans with and without SITB, as identified through electronic health records. GWAS was performed separately by ancestry, controlling for sex, age, and genetic substructure. Cross-ancestry risk loci were identified through meta-analysis. Study enrollment began in 2011 and is ongoing. Data were analyzed from November 2021 to August 2022. Main Outcome and Measures: SITB. Results: A total of 633 778 US military veterans were included in the analysis (57 152 [9%] female; 121 118 [19.1%] African ancestry, 8285 [1.3%] Asian ancestry, 452 767 [71.4%] European ancestry, and 51 608 [8.1%] Hispanic ancestry), including 121 211 individuals with SITB (19.1%). Meta-analysis identified more than 200 GWS (P < 5 × 10 -8 ) cross-ancestry risk single-nucleotide variants for SITB concentrated in 7 regions on chromosomes 2, 6, 9, 11, 14, 16, and 18. Top single-nucleotide variants were largely intronic in nature; 5 were independently replicated in ISGC, including rs6557168 in ESR1, rs12808482 in DRD2, rs77641763 in EXD3, rs10671545 in DCC, and rs36006172 in TRAF3. Associations for FBXL19 and AC018880.2 were not replicated. Gene-based analyses implicated 24 additional GWS cross-ancestry risk genes, including FURIN, TSNARE1, and the NCAM1-TTC12-ANKK1-DRD2 gene cluster. Cross-ancestry enrichment analyses revealed significant enrichment for expression in brain and pituitary tissue, synapse and ubiquitination processes, amphetamine addiction, parathyroid hormone synthesis, axon guidance, and dopaminergic pathways. Seven other unique European ancestry–specific GWS loci were identified, 2 of which (POM121L2 and METTL15/LINC02758) were replicated. Two additional GWS ancestry-specific loci were identified within the African ancestry (PET112/GATB) and Hispanic ancestry (intergenic locus on chromosome 4) subsets, both of which were replicated. Further, no GWS loci were identified within the Asian ancestry subset; however, significant enrichment was observed for axon guidance, cyclic adenosine monophosphate signaling, focal adhesion, glutamatergic synapse, and oxytocin signaling pathways across all ancestries. Within the European ancestry subset, genetic correlations (r > 0.75) were observed between the SITB phenotype and a suicide attempt-only phenotype, depression, and posttraumatic stress disorder. Additionally, polygenic risk score analyses revealed that the Million Veteran Program polygenic risk score had nominally significant main effects in 2 independent samples of veterans of European and African ancestry.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2026

Scan‐Path‐ and Initial‐State‐Dependent Superdomain Switching in (111)‐Oriented PZT

Polarization switching in ferroelectric materials arises from the collective evolution of complex domain hierarchies, yet deterministic control over these processes remains challenging. Here, we investigate scan-path- and initial-state-dependent switching in epitaxial (111)-oriented PbZr 0.2 Ti 0.8 O 3 thin films using automated AFM-based writing combined with quantitative 3D piezoresponse force microscopy. We show that the scan trajectory acts as an experimentally accessible control parameter for superdomain formation. Box-in-box raster scans reproducibly stabilize ordered stripe superdomains with a reduced subset of symmetry-allowed variants, whereas spiral trajectories generate frustrated mixed-variant states with a broader distribution of final microstructures. Automated pulsing experiments further show that the local superdomain configuration at the nucleation site strongly influences the final written morphology. Phase-field modeling qualitatively reproduces the contrast between representative initial-state geometries and supports the role of compatibility constraints among competing ferroelastic pathways. These findings establish scan-path and initial-state engineering as practical handles to program ferroic order in hierarchical ferroelectric domain structures.

Vasudevan, Rama K. [Oak Ridge National Laboratory ↗
DOE OSTI2020

Heterologous Expression and Engineering of the Nitrogenase Cofactor Biosynthesis Scaffold NifEN

Abstract NifEN plays a crucial role in the biosynthesis of nitrogenase, catalyzing the final step of cofactor maturation prior to delivering the cofactor to NifDK, the catalytic component of nitrogenase. The difficulty in expressing NifEN, a complex, heteromultimeric metalloprotein sharing structural/functional homology with NifDK, is a major challenge in the heterologous expression of nitrogenase. Herein, we report the expression and engineering of Azotobacter vinelandii NifEN in Escherichia coli . Biochemical and spectroscopic analyses demonstrate the integrity of the heterologously expressed NifEN in composition and functionality and, additionally, the ability of an engineered NifEN variant to mimic NifDK in retaining the matured cofactor at an analogous cofactor‐binding site. This is an important step toward piecing together a viable pathway for the heterologous expression of nitrogenase and identifying variants for the mechanistic investigation of this enzyme.

Solomon, Joseph B.↗
DOE OSTI2020

Heterologous Expression and Engineering of the Nitrogenase Cofactor Biosynthesis Scaffold NifEN

NifEN plays a crucial role in the biosynthesis of nitrogenase, catalyzing the final step of cofactor maturation prior to delivering the cofactor to NifDK, the catalytic component of nitrogenase. The difficulty in expressing NifEN, a complex, heteromultimeric metalloprotein sharing structural/functional homology with NifDK, is a major challenge in the heterologous expression of nitrogenase. Herein, we report the expression and engineering of Azotobacter vinelandii NifEN in Escherichia coli. Biochemical and spectroscopic analyses demonstrate the integrity of the heterologously expressed NifEN in composition and functionality and, additionally, the ability of an engineered NifEN variant to mimic NifDK in retaining the matured cofactor at an analogous cofactor-binding site. This is an important step toward piecing together a viable pathway for the heterologous expression of nitrogenase and identifying variants for the mechanistic investigation of this enzyme.

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

A Circular and Tacticity‐Independent Crystalline Mono‐Substituted Nylon‐6 Platform: Unexpected Large Positional Effects on Crystallizability and Performance

Seeking recyclable, more sustainable alternatives to nylon 6 has drawn much attention, but achieving its variants with both crystallinity and enhanced recyclability still remains a challenge. Here, by utilizing bio-derivable mono-substituted racemic lactam monomers, we reveal surprisingly large effects of methyl substitution positions on the nylon-6 backbone on crystallizability, thermomechanical performance, and recyclability of the resulting atactic nylon-6 variants. While γ-methyl substitution gives an amorphous nylon, all other four methyl-substitution positions (α, β, δ, and ε) afford, unexpectedly, crystalline nylons with melting temperatures ranging from 145°C to 200°C and tunable mechanical performance from being stiff and strong (α, ε) to ductile (β, δ). Investigations reveal that the crystallinity of atactic nylons arises independently of stereoregularity, which is driven by the amide backbone with robust hydrogen-bonding interactions and countered by the chain flexibility regulated by the substitution position. These nylons can be chemically recycled back to their parent monomers with high isolated yields up to 92%, enabling a circular, tacticity-independent crystalline nylon platform.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗