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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 415 records · Page 23
All sourcesNASA NTRSDOE OSTI
NASA NTRS2012

Design of a High Temperature Radiator for the Variable Specific Impulse Magnetoplasma Rocket

The Variable Specific Impulse Magnetoplasma Rocket (VASIMR), currently under development by Ad Astra Rocket Company (Webster, TX), is a unique propulsion system that could change the way space propulsion is performed. VASIMR's efficiency, when compared to that of a conventional chemical rocket, reduces the propellant needed for exploration missions by a factor of 10. Currently plans include flight tests of a 200 kW VASIMR system, titled VF-200, on the International Space Station (ISS). The VF-200 will consist of two 100 kW thruster units packaged together in one engine bus. Each thruster core generates 27 kW of waste heat during its 15 minute firing time. The rocket core will be maintained between 283 and 573 K by a pumped thermal control loop. The design of a high temperature radiator is a unique challenge for the vehicle design. This paper will discuss the path taken to develop a steady state and transient-based radiator design. The paper will describe the radiator design option selected for the VASIMR thermal control system for use on ISS, and how the system relates to future exploration vehicles.

Sheth, Rubik B.↗
DOE OSTI2025

Crystal structures of Salmonella enterica FraB deglycase reveal a conformational heterodimer with remarkable structural plasticity at the active site

Abstract Thefralocus ofSalmonella entericaencodes five genes for metabolism of fructose‐asparagine, an Amadori product formed by condensation of asparagine with glucose. In the last step of this pathway, the FraB deglycase cleaves 6‐phospho‐fructose‐aspartate into glucose‐6‐phosphate and aspartate. In homology models, FraB forms a homodimer with two equivalent active sites located at the dimer interface. E214 and H230, two invariant residues essential for catalysis, project into each active site cleft from opposing subunits of the dimer. Here, we have determined six crystal structures of FraB, three of a variant containing an N‐terminal His 6 tag and two mutations needed for crystallization (hereafter referred to as WT′), two with additional mutations to active site residues (E214A and P232A), and one of a variant with C‐terminal residues 313–325 deleted. Surprisingly, in the WT′ FraB structure, the two catalytic residues, E214 (general base) and H230 (general acid), are positioned ~22 Å apart. In the E214A and C‐terminus‐truncated FraB variants, however, a conformational change in the E214‐residing helix brings E214 and H230* to ~7 Å (* indicates residue from the second protomer that creates the inter‐subunit catalytic center). The loop bearing H230 also exhibits significant variation, ranging from being completely disordered to adopting open or closed states, with the nearby P232* residue being eithercisortrans. The C‐terminal residues 313–325 form a flexible “C‐tail” that can be fully disordered, bind in the active site to block access of substrate, or angle across the active site to wrap across the other subunit of the dimer and potentially close over substrate. Collectively, these structures reveal that FraB is a conformational heterodimer with two chemically identical subunits that are constrained to adopt different structures as they come together for catalysis. This plasticity likely involves correlated opening and closure of the two active sites for their respective binding and release of substrates and ligands.

Biochemistry & Molecular Biology↗
DOE OSTI2021

NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Automation and optimization of chemical systems require well-informed decisions on what experiments to run to reduce time, materials, and/or computations. Data-driven active learning algorithms have emerged as valuable tools to solve such tasks. Bayesian optimization, a sequential global optimization approach, is a popular active-learning framework. Past studies have demonstrated its efficiency in solving chemistry and engineering problems. Here we introduce NEXTorch, a library in Python/PyTorch, to facilitate laboratory or computational design using Bayesian optimization. NEXTorch offers fast predictive modeling, flexible optimization loops, visualization capabilities, easy interfacing with legacy software, and multiple types of parameters and data type conversions. It provides GPU acceleration, parallelization, and state-of-the-art Bayesian optimization algorithms and supports both automated an d human-in-the-loop optimization. The comprehensive online documentation introduces Bayesian optimization theory and several examples from catalyst synthesis, reaction condition optimization, parameter estimation, and reactor geometry optimization. NEXTorch is open-source and available on GitHub

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Review of low-cost self-driving laboratories in chemistry and materials science: the “frugal twin” concept

This review proposes the concept of a “frugal twin,” similar to a digital twin, but for physical experiments. Frugal twins range from simple toy examples to low-cost surrogates of high-cost research systems. For example, a color-mixing self-driving laboratory (SDL) can serve as a low-cost version of a costly multi-step chemical discovery SDL. Frugal twins already provide hands-on experience for SDLs with low costs and low risks. They can also offer as test beds for software prototyping (e.g., optimization, data infrastructure), and a low barrier to entry for democratizing SDLs. However, there is room for improvement. The true value of frugal twins can be realized in three core areas. Firstly, hardware and software modularity; secondly, purpose-built design (human-inspired vs. hardware-centric vs. human-in-the-loop); and thirdly state-of-the-art (SOTA) software (e.g., multi-fidelity optimization). We also describe the ethical benefits and risks that come with the democratization of science through frugal twins. For future work, we suggest ideas for new frugal twins, SDL educational course outcomes, and a classification scheme for autonomy levels.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Design Overview of a High-Pressure Helium Flow Visualization Apparatus for Blanket Cooling Studies

Cooling of the fusion blanket first wall remains a significant challenge given the adverse conditions of heat and particle flux encountered near the plasma. Helium emerges as an attractive cooling candidate because of its chemical and neutronic inertness and separability from hydrogenic species (e.g. tritium). Because of the low thermal mass of helium, optimization of these coolant channels is warranted to provide high heat transfer performance at low pumping costs. Increasingly, computational fluid dynamics (CFD) simulations are employed to model and optimize these flow channels, and accompanying experimental data are needed to validate the predictions of these models. To provide the aforementioned experimental data, a high-pressure helium flow visualization upgrade has been designed for the Helium Flow Loop Experiment facility. This apparatus was built to American Society of Mechanical Engineers boiler and pressure vessel standards to withstand operating pressure of 4 MPa and mated to high-pressure glass windows. Seedless flow visualization is performed via high-speed background oriented schlieren (BOS), with image correlation used for time-resolved two-dimensional velocimetry at frequencies in excess of 60 kHz. Rectangular flow channel test articles are additively manufactured via laser powder bed fusion and installed into this visualization apparatus, with one-sided heating supplied by resistive heaters. In conclusion, the chosen test geometries were informed by prior CFD simulations, and the helium flow structures observed via BOS (detachment, recirculation, etc.) will be used for the validation of these accompanying models, in support of the design and optimization of blanket cooling channel configurations.

Helium flow↗
DOE OSTI2026

Modeling the Effects of Trimethylsilanol on Syngas Combustion Kinetics

A perturbation analysis modeling approach based on a genetic algorithm was used to identify possible reaction pathways to explain previous experimental observations of the strong acceleration of syngas auto-ignition by trimethylsilanol (TMSO). Organosilicon reactions were taken from an existing chemical kinetic mechanism for tetramethylsilane pyrolysis which also contained TMSO reactions. The experimental targets for optimization were ignition delay times and peak OH radical concentrations in the range 1010–1070 K, 5 atm with dilute (4%) ϕ = 0.1 syngas mixtures in N 2 /Ar containing 0, 200, and 1000 ppm TMSO. Hundreds of thousands of trials resulted in three models which accurately predicted the experimental auto-ignition times and peak OH concentrations. Rate of production analyses indicated that TMSO forms dimethylsilanediol, which then reacts creating two “catalytic loops.” The net effect of the loops is to accelerate the reaction H 2 + O = OH + H at a faster effective rate than H 2 /O 2 kinetics alone, thus enhancing the reactivity of syngas. The formation of the loops may be attributable to the high Si–C bond energies in siloxanols, reducing rates of thermal decomposition and allowing dimethylsilanediol to react with H 2 for a longer duration compared with its alkane analog. Here, the results of the current work provide valuable direction for fundamental studies of these new hypothesized reaction pathways.

Mansfield, Andrew B. [Eastern Michigan University,↗
DOE OSTI2020

Role of the Terrestrial Biosphere in Atmospheric Chemistry and Climate

The terrestrial biosphere–atmosphere interface provides a key chemical, biological, and physical lower boundary for the atmosphere. The presence of vegetation itself modifies the physical boundary, or the biogeophysical aspects of the system, by controlling important climate drivers such as soil moisture, light environment, and temperature. The leaf surface area of the terrestrial biosphere provides additional surface area for emissions, and it can be up to 55% of the total Earth’s surface area during the boreal summer. Vegetation also influences the biogeochemical aspects of the system by emitting a broad suite of reactive trace gases such as biogenic volatile organic compound (BVOC) emissions and climate-relevant primary biological aerosol particles (PBAP). Many of these emissions are a function of meteorological and climatological conditions at the surface, including temperature, light environment, soil moisture, and winds. Once emitted, they can be processed in the troposphere through a suite of chemical reactions. BVOC can contribute to the formation of ozone and secondary organic aerosols (SOA), and PBAP can rupture to form smaller particles with climatic relevance. These emissions and subsequent aerosol products can influence atmospheric processes that affect the surface climate, such as the attenuation of radiation, the formation of greenhouse gases such as ozone that can feedback to surface air temperature, and the alteration of clouds and subsequent precipitation. These atmospheric changes can then feedback to the land surface and emissions themselves, creating positive or negative feedback loops that can dampen or amplify the emission response. For the dominant BVOC isoprene, the feedback response to temperature can be positive or negative depending on ambient temperatures that drive isoprene emissions. The feedback response to soil moisture and precipitation can be positive, negative, or uncoupled depending on the moisture content of the soil and the total atmospheric aerosol loading. For light, the isoprene response can be positive or negative depending on the role of diffuse light. Overall, these feedbacks highlight the dynamical response of the biosphere to changing atmospheric conditions across a range of time scales, from minutes for trace gases and aerosols, to months for phenological changes, to years for land cover and land use change. Here, the dynamic aspect of this system requires us to understand, simulate, and predict the complex feedbacks between the biosphere and atmosphere and understand their role in the simulation and understanding of climate and global change. From the observational perspective, these feedbacks are challenging to identify in observations, and predictive modeling tools provide a crucial link for understanding how these feedbacks will change under warming climate scenarios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2007

Continuously Regenerable Freeze-Out CO2 Control Technology

Carbon dioxide (CO2) removal technology development for portable life support systems (PLSS) has traditionally concentrated in the areas of solid and liquid chemical sorbents and semi-permeable membranes. Most of these systems are too heavy in gravity environments, require prohibitive amounts of consumables for operation on long term planetary missions, or are inoperable on the surface of Mars due to the presence of a CO2 atmosphere. This paper describes the effort performed to mature an innovative CO2 removal technology that meets NASA s planetary mission needs while adhering to the important guiding principles of simplicity, reliability, and operability. A breadboard cryogenic carbon dioxide scrubber (Cryo Scrubber) for a closed loop cryogenic PLSS was developed, designed, and tested, and a conceptual design suitable for a PLSS was developed based on the results of the breadboard testing. The Cryo Scrubber freezes CO2 and other trace contaminants out of expired vent loop gas using cooling available from a liquid oxygen (LOX) based PLSS. The device is continuously regenerable, with solid CO2 being removed from the cold freeze-out surfaces, sublimated, and vented overboard. Duration is limited only by the supply of LOX stored in the PLSS. Simplicity, reliability, and operability are universally important criteria for critical hardware on long duration Lunar or Mars missions. The Cryo Scrubber has no moving parts, requires no additional consumables, and uses no electrical power, contributing to its simplicity and reliability. It is easy to use; no operator action is required to prepare, use, or shut down the Cryo Scrubber, and it does not require charging or regeneration. The versatility of the concept allows for operation on earth, the moon, and Mars, and in microgravity.

Fricker, John↗
NASA NTRS2014

Conventional and Bimodal Nuclear Thermal Rocket (NTR) Artificial Gravity Mars Transfer Vehicle Concepts

A variety of countermeasures have been developed to address the debilitating physiological effects of "zero-gravity" (0-g) experienced by cosmonauts and astronauts during their approximately 0.5-1.2 year long stays in LEO (Low Earth Orbit). Longer interplanetary flights, combined with possible prolonged stays in Mars orbit, could subject crewmembers to up to approximately 2.5 years of weightlessness. In view of known and recently diagnosed problems associated with 0-g, an artificial gravity spacecraft offers many advantages and may indeed be an enabling technology for human flights to Mars. A number of important human factors must be taken into account in selecting the rotation radius, rotation rate, and orientation of the habitation module or modules. These factors include the gravity gradient effect, radial and tangential Coriolis forces, along with cross-coupled acceleration effects. Artificial gravity (AG) Mars transfer vehicle (MTV) concepts are presented that utilize both conventional NTR, as well as, enhanced "bimodal" nuclear thermal rocket (BNTR) propulsion. The NTR is a proven technology that generates high thrust and has a specific impulse (I (sub sp)) capability of approximately 900 s - twice that of today's best chemical rockets. The AG/MTV concepts using conventional NTP carry twin cylindrical "ISS-type" habitation modules with their long axes oriented either perpendicular or parallel to the longitudinal spin axis of the MTV and utilize photovoltaic arrays (PVAs) for spacecraft power. The twin habitat modules are connected to a central operations hub located at the front of the MTV via two pressurized tunnels that provide the rotation radius for the habitat modules. For the BNTR AG/MTV option, each engine has its own "closed" secondary helium-xenon gas loop and Brayton rotating unit that can generate tens of kilowatts (kW (sub e)) of spacecraft electrical power during the mission coast phase eliminating the need for large PVAs. A single inflatable "TransHab-type" habitation module is also used with multiple vertical floors oriented radial to the MTV spin axis. The BNTR MTV's geometry - long and linear - is naturally compatible with AG operation. By rotating the vehicle about its center-of-mass and perpendicular to its flight vector at approximately 3.0 - 5.2 rpm, a centrifugal force and AG environment corresponding to approximately 0.38 - 1.0 g can be established to help maintain crew fitness out to Mars and back. Vehicles using NTP/BNTP can more readily accommodate the heavier payload mass and increased RCS propellant loading associated with AG operation, and can travel faster to and from Mars thereby reducing the crew's exposure to galactic cosmic radiation and solar flares. Mission scenario descriptions, key vehicle features and operational characteristics for each propulsion options are presented using the lift capability and payload volumes estimated for the SLS-1A and HLV.

Nuclear Propulsion↗
NASA NTRS2008

Portable Nanomesh Creates Safer Drinking Water

Providing astronauts with clean water is essential to space exploration to ensure the health and well-being of crewmembers away from Earth. For the sake of efficient and safe long-term space travel, NASA constantly seeks to improve the process of filtering and re-using wastewater in closed-loop systems. Because it would be impractical for astronauts to bring months (or years) worth of water with them, reducing the weight and space taken by water storage through recycling and filtering as much water as possible is crucial. Closed-loop systems using nanotechnology allow wastewater to be cleaned and reused while keeping to a minimum the amount of drinking water carried on missions. Current high-speed filtration methods usually require electricity, and methods without electricity usually prove impractical or slow. Known for their superior strength and electrical conductivity, carbon nanotubes measure only a few nanometers in diameter; a nanometer is one billionth of a meter, or roughly one hundred-thousandth the width of a human hair. Nanotubes have improved water filtration by eliminating the need for chemical treatments, significant pressure, and heavy water tanks, which makes the new technology especially appealing for applications where small, efficient, lightweight materials are required, whether on Earth or in space. "NASA will need small volume, effective water purification systems for future long-duration space flight," said Johnson Space Center s Karen Pickering. NASA advances in water filtration with nanotechnology are now also protecting human health in the most remote areas of Earth.

Source record↗
NASA NTRS2011

Design Analysis of a High Temperature Radiator for the Variable Specific Impulse Magnetoplasma Rocket (VASIMR)

The Variable Specific Impulse Magnetoplasma Rocket (VASIMR), currently under development by Ad Astra Rocket Company, is a unique propulsion system that can potentially change the way space propulsion is performed. VASIMR's efficiency, when compared to that of a conventional chemical rocket, reduce propellant needed for exploration missions by a factor of 10. Currently plans include flight tests of a 200 kW VASIMR system, titled VF-200, on the International Space Station. The VF-200 will consist of two 100 kW thruster units packaged together in one engine bus. Each thruster unit has a unique heat rejection requirement of about 27 kW over a firing time of 15 minutes. In order to control rocket core temperatures, peak operating temperatures of about 300 C are expected within the thermal control loop. Design of a high temperature radiator is a unique challenge for the vehicle design. This paper will discuss the path taken to develop a steady state and transient based radiator design. The paper will describe radiator design options for the VASIMR thermal control system for use on ISS as well as future exploration vehicles.

Sheth, Rubik B.↗
NASA NTRS2014

Investigation of Bio-Regenerative Life Support and Trash-to-Gas Experiment on a 4-Month Mars Simulation Mission

Future crewed missions to other planets or deep space locations will require regenerative Life Support Systems (LSS) as well as recycling processes for mission waste. Constant resupply of many commodity materials will not be a sustainable option for deep space missions, nor will stowing trash on board a vehicle or at a lunar or Martian outpost. The habitable volume will decline as the volume of waste increases. A complete regenerative environmentally controlled life support system (ECLSS) on an extra-terrestrial outpost will likely include physico-chemical and biological technologies, such as bioreactors and greenhouse modules. Physico-chemical LSS do not enable food production and bio-regenerative LSS are not stable enough to be used alone in space. Mission waste that cannot be recycled into the bio-regenerative ECLSS can include excess food, food packaging, clothing, tape, urine and fecal waste. This waste will be sent to a system for converting the trash into high value products. Two crew members on a 120 day Mars analog simulation, in collaboration with Kennedy Space Centers (KSC) Trash to Gas (TtG) project investigated a semi-closed loop system that treated non-edible biomass and other logistical waste for volume reduction and conversion into useful commodities. The purpose of this study is to show how plant growth affects the amount of resources required by the habitat and how spent plant material can be recycled. Real-time data was sent to the reactor at KSC in Florida for replicating the analog mission waste for laboratory operation. This paper discusses the 120 day mission plant growth activity, logistical and plant waste management, power and water consumption effects of the plant and logistical waste, and potential energy conversion techniques using KSCs TtG technology.

Trash-to-Gas↗
DOE OSTI2022

Chemical control of polarization in thin strained films of a multiaxial ferroelectric: Phase diagrams and polarization rotation

The emergent behaviors in thin films of a multiaxial ferroelectric (FE) due to electrochemical coupling between the rotating polarization and surface ions are explored within the framework of the 2–4 Landau-Ginzburg-Devonshire (LGD) thermodynamic potential combined with the Stephenson-Highland (SH) approach. The combined LGD-SH approach allows us to describe the electrochemical switching and rotation of a polarization vector in a multiaxial ferroelectric film covered by surface ions with a charge density defined by the oxygen pressure. In this work, we calculate phase diagrams, analyze the dependence of polarization components on the applied voltage, and discuss the peculiarities of quasistatic ferroelectric, dielectric, and piezoelectric hysteresis loops in thin strained multiaxial ferroelectric films. The nonlinear surface screening by oxygen ions makes the diagrams very different from the known diagrams of, e.g., strained BaTiO 3 films. Quite unexpectedly, we predict the appearance of ferroelectric reentrant phases. The obtained results point to the possibility to control the appearance and features of ferroelectric, dielectric, and piezoelectric hysteresis in multiaxial FE films covered with surface ions by varying their concentration via the partial oxygen pressure. The LGD-SH description of a multiaxial FE film can be further implemented within the Bayesian optimization framework, paving the way toward predictive materials optimization.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

RxnRover/amlro

AMLRO (Active Machine Learning Reaction Optimizer) is an open-source framework designed to accelerate chemical reaction optimization using active learning with classical machine learning regression models. AMLRO integrates space-filling sampling strategies (e.g., Sobol and Latin Hypercube sampling) with iterative model training, prediction, and experiment selection to efficiently navigate complex reaction spaces. The platform supports multiple regression models, flexible multi-objective definitions, and user-defined parameter bounds, enabling data-efficient optimization from small initial datasets. AMLRO is designed for ease of use by experimentalists and can operate as a standalone decision-support tool or be integrated into closed-loop automated experimentation workflows.

Kulathunga, Dulitha Prasanna [Iowa State Universit↗
NASA NTRS2006

An Environmental Impact Assessment of Perfluorocarbon Thermal Working Fluid Use On Board Crewed Spacecraft

The design and operation of crewed spacecraft requires identifying and evaluating chemical compounds that may present reactivity and compatibility risks with the environmental control and life support (ECLS) system. Such risks must be understood so that appropriate design and operational controls, including specifying containment levels, can be instituted or an appropriate substitute material selected. Operational experience acquired during the International Space Station (ISS) program has found that understanding ECLS system and environmental impact presented by thermal control system working fluids is imperative to safely operating any crewed space exploration vehicle. Perfluorocarbon fluids are used as working fluids in thermal control fluid loops on board the ISS. Also, payload hardware developers have identified perfluorocarbon fluids as preferred thermal control working fluids. Interest in using perfluorocarbon fluids as thermal control system working fluids for future crewed space vehicles and outposts is high. Potential hazards associated with perfluorocarbon fluids are discussed with specific attention given to engineering assessment of ECLS system compatibility, compatibility testing results, and spacecraft environmental impact. Considerations for perfluorocarbon fluid use on crewed spacecraft and outposts are summarized.

Perry, Jay L.↗
NASA NTRS2014

Investigation of Bio-Regenerative Life Support and Trash-To-Gas Experiment on a 4 Month Mars Simulation Mission

Future crewed missions to other planets or deep space locations will require regenerative Life Support Systems (LSS) as well as recycling processes for mission waste. Constant resupply of many commodity materials will not be a sustainable option for deep space missions, nor will storing trash on board a vehicle or at a lunar or Martian outpost. The habitable volume will decline as the volume of waste increases. A complete regenerative environmentally controlled life support system (ECLSS) on an extra-terrestrial outpost will likely include physico-chemical and biological technologies, such as bioreactors and greenhouse modules. Physico-chemical LSS do not enable food production and bio-regenerative LSS are not stable enough to be used alone in space. Mission waste that cannot be recycled into the bio-regenerative ECLSS can include excess food, food packaging, clothing, tape, urine and fecal waste. This waste will be sent to a system for converting the trash into the high value products. Two crew members on a 120 day Mars analog simulation, in collaboration with Kennedy Space Centers (KSC) Trash to Gas (TtG) project investigated a semi-closed loop system that treated non-edible biomass and other logistical waste for volume reduction and conversion into useful commodities. The purposes of this study are to show the how plant growth affects the amount of resources required by the habitat and how spent plant material can be recycled. Real-time data was sent to the reactor at KSC in Florida for replicating the analog mission waste for laboratory operation. This paper discusses the 120 day mission plant growth activity, logistical and plant waste management, power and water consumption effects of the plant and logistical waste, and potential energy conversion techniques using KSCs TtG reactor technology.

trash to gas↗
DOE OSTI2022

Light–ferroelectric interaction in two-dimensional lead iodide perovskites

The unique physical properties of two-dimensional (2D) metal halide perovskites (MHPs) such as nonlinear optics, anisotropic charge transport, and ferroelectricity have made these materials promising candidates for multifunctional applications. Recently, fluorine derivatives such as 4,4-difluoropiperidinium lead iodide perovskite or (4,4-DFPD, C 5 H 10 F 2 N) 2 PbI 4 have shown strong ferroelectricity as compared to other 2D MHPs. Although it was previously addressed that the ferroelectricity in MHPs can be affected by illumination, the underlying physical mechanisms of light–ferroelectricity interaction in 2D MHPs are still lacking. Here, we explore the electromechanical responses in 4,4-(DFPD) 2 PbI 4 thin films using advanced scanning probe microscopy techniques revealing ferroelectric domain structures. In this work, hysteretic ferroelectric loops measured by contact-Kelvin probe force microscopy are dependent on domain structures under dark conditions, while ferroelectricity weakens under illumination. The X-ray diffraction patterns exhibit significant changes in preferential orientation of individual lattice planes under illumination. Particularly, the reduced intensity of the (1 1 1) lattice plane under illumination leads to transitioning from a ferroelectric to a paraelectric phase. The instability of positive ions, especially molecular organic cations, is observed under illumination by time-of-flight secondary ion mass spectrometry. The combination of crystallographic orientation and chemical changes under illumination clearly contributes to the origin of light–ferroelectricity interaction in 2D (4,4-DFPD, C 5 H 10 F 2 N) 2 PbI 4 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Structures and function of a tailoring oxidase in complex with a nonribosomal peptide synthetase module

Nonribosomal peptide synthetases (NRPSs) are large modular enzymes that synthesize secondary metabolites and natural product therapeutics. Most NRPS biosynthetic pathways include an NRPS and additional proteins that introduce chemical modifications before, during or after assembly-line synthesis. The bacillamide biosynthetic pathway is a common, three-protein system, with a decarboxylase that prepares an NRPS substrate, an NRPS, and an oxidase. Here, the pathway is reconstituted in vitro. The oxidase is shown to perform dehydrogenation of the thiazoline in the peptide intermediate while it is covalently attached to the NRPS, as the penultimate step in bacillamide D synthesis. Structural analysis of the oxidase reveals a dimeric, two-lobed architecture with a remnant RiPP recognition element and a dramatic wrapping loop. The oxidase forms a stable complex with the NRPS and dimerizes it. We visualized co-complexes of the oxidase bound to the elongation module of the NRPS using X-ray crystallography and cryo-EM. The three active sites (for adenylation, condensation/cyclization, and oxidation) form an elegant arc to facilitate substrate delivery. The structures enabled a proof-of-principle bioengineering experiment in which the BmdC oxidase domain is embedded into the NRPS.

59 BASIC BIOLOGICAL SCIENCES↗