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DOE OSTI2024

Remote-Contact Catalysis for Target-Diameter Semiconducting Carbon Nanotube Arrays

Electrostatic catalysis has been an exciting development in chemical synthesis (beyond enzymes catalysis1 ) in recent years, boosting reaction rates and selectively producing certain reaction products2 . Most of the studies to date have been focused on using external electric field (EEF) to rearrange the charge distribution in small molecule reactions such as Diels-Alder addition3 , carbene reaction4 , etc. However, in order for these EEFs to be effective, a field on the order of 1 V/nm (10 MV/cm) is required, and the direction of the EEF has to be aligned with the reaction axis5 . Such a large and oriented EEF will be challenging for large-scale implementation, or materials growth with multiple reaction axis or steps. Here, we demonstrate that the energy band at the tip of an individual single-walled carbon nanotube6 (SWCNT) can be spontaneously shifted in a high-permittivity growth environment, with its other end in contact with a low-work function electrode (e.g., hafnium carbide or titanium carbide7 ). By adjusting the Fermi level at a point where there is a substantial disparity in the density of states (DOS) between semiconducting (s-) and metallic (m-) SWCNTs8 , we achieve effective electrostatic catalysis for s-SWCNT growth assisted by a weak EEF perturbation (200V/cm). This approach enables the production of high-purity (99.92%) s-SWCNT horizontal arrays with narrow diameter distribution (0.95±0.04 nm), targeting the requirement of advanced SWCNT-based electronics for future computing9-11. These findings highlight the potential of electrostatic catalysis in precise materials growth, especially for s-SWCNTs, and pave the way for the development of advanced SWCNT-based electronics12.

Wang, Jiangtao [Department of Electrical Engineeri↗

DOE OSTI2025

Maximizing Free Energy Gain

Maximizing the amount of work harvested from an environment is important for a wide variety of biological and technological processes, from energy-harvesting processes such as photosynthesis to energy storage systems such as fuels and batteries. Here, we consider the maximization of free energy—and by extension, the maximum extractable work—that can be gained by a classical or quantum system that undergoes driving by its environment. We consider how the free energy gain depends on the initial state of the system while also accounting for the cost of preparing the system. We provide simple necessary and sufficient conditions for increasing the gain of free energy by varying the initial state. We also derive simple formulae that relate the free energy gained using the optimal initial state rather than another suboptimal initial state. Finally, we demonstrate that the problem of finding the optimal initial state may have two distinct regimes, one easy and one difficult, depending on the temperatures used for preparation and work extraction. We illustrate our results on a simple model of an information engine.

Physics↗

DOE OSTI2025

Electron Inversion and Tunneling at Silicon Thermal Oxide Interfaces for Solar-Driven Molecular Catalysis to Syngas

Semiconductor photoelectrodes are regularly coupled to solid-state heterogeneous catalysts to perform solar-driven reduction of CO 2 . Less frequently, molecular catalysts are employed to better control the reactivity toward desired products, yet the development of robust semiconductor/molecule interfaces has proven challenging. Here, we demonstrate that a 2–3 nm thermal oxide layer on Si exhibits stability in aqueous solution, high photovoltage, and a photocurrent density of ∼10 mA/cm 2 for the solar-driven photoelectrochemical reduction of a homogeneous molecular catalyst, producing syngas with an ∼2:1 H 2 to CO ratio. Because of a low defect density, the oxide interface forms an electron inversion layer with metal-like electron density at cathodic potentials. This inversion layer facilitates electron transfer to redox-active molecules via tunneling even if the molecule’s reduction potential is beyond the semiconductor’s conduction band edge. Using an electrolyte solution composed of a homogeneous cobalt bis(terpyridine) catalyst in a water/organic solvent mixture, stable photoelectrochemistry was observed under 1-sun illumination, exhibiting an ∼30% Faradaic efficiency for CO that was similar to a glassy carbon electrode under comparable conditions. Furthermore, the results demonstrate that an ultrathin thermal oxide interface is a robust platform for development of aqueous-stable, molecule-driven photoelectrocatalysis.

Catalysts↗

DOE OSTI2024

Enhanced Hydrogen Evolution Catalysis of Pentlandite due to the Increases in Coordination Number and Sulfur Vacancy during Cubic‐Hexagonal Phase Transition

Abstract The search for new phases is an important direction in materials science. The phase transition of sulfides results in significant changes in catalytic performance, such as MoS 2 and WS 2 . Cubic pentlandite [cPn, (Fe, Ni) 9 S 8 ] can be a functional material in batteries, solar cells, and catalytic fields. However, no report about the material properties of other phases of pentlandite exists. In this study, the unit‐cell parameters of a new phase of pentlandite, sulfur‐vacancy enriched hexagonal pentlandite (hPn), and the phase boundary between cPn and hPn are determined for the first time. Compared to cPn, the hPn shows a high coordination number, more sulfur vacancies, and high conductivity, which result in significantly higher hydrogen evolution performance of hPn than that of cPn and make the non‐nano rock catalyst hPn superior to other most known nanosulfide catalysts. The increase of sulfur vacancies during phase transition provides a new approach to designing functional materials.

Chemistry↗

DOE OSTI2026

Identifying Suitable Front Contacts for High‐Efficiency Cd(Se,Te) Solar Cells on Space‐Qualified Cover Glass

Deployment of photovoltaics in space requires devices that combine high-efficiency, low areal mass, and resilience to harsh environments. Historically, high-efficiency multijunction III–V materials have dominated space power systems; however, their high cost and limited manufacturing throughput motivate the exploration of scalable alternatives. While CdTe-based thin-film photovoltaics offer an attractive option, their performance on non-conventional substrates can suffer from front contact instability under higher-temperature processing. Here, the role of front contact chemistry in limiting cell performance is investigated using CdTe-based devices fabricated on 150 μm thick Ceria-doped space-qualified 0214 Corning glass. A matrix of four transparent conducting oxides (TCOs: CTO, AZO, ITO, IZO) combined with two n-type emitters (MZO, IGO) reveals chemical stability at the front interface—rather than absorber composition alone—governs recombination losses, voltage deficits, and device reproducibility. Chemically stable front contact combinations suppress elemental diffusion and interfacial degradation, resulting in significantly improved carrier lifetimes and junction quality. These insights are validated through record-certified Cd(Se,Te) cell efficiencies of 18.4% under AM1.5G and 16.2% under AM0 illumination on ultra-thin glass. Beyond CdTe, this work provides a general framework for the rational selection of TCO/emitter interfaces in superstrate thin-film photovoltaics, including emerging technologies like metal halide perovskites, while enabling high-efficiency, lightweight photovoltaics for space applications.

14 SOLAR ENERGY↗

DOE OSTI2025

Development of Hydrogen Burner for FT4000® Aeroderivative Engine - Final Report

This report details an effort to develop a retrofittable fuel/air injector for the FT4000® aeroderivative gas turbine that enables use of hydrogen as a carbon-free fuel for efficient power generation. The FT4000 engine’s low-NOx combustor was developed by Pratt & Whitney and RTX Technology Research Center with core technology from the Pratt & Whitney PW4000 turbofan aircraft engine. The current FT4000 production engine operates on either natural gas or No. 2 fuel oil with water injection to achieve high thermal efficiency and low emissions. This engine is fielded by Mitsubishi Power Aero and delivers 70 MW of power with a simple-cycle efficiency of over 41% when operating with wet compression. The work reported here advances the technology readiness level of the FT4000 combustor for operation with hydrogen, starting with an experimental assessment of the current production hardware with increasing hydrogen content mixed with natural gas and ending with improved nozzle concepts for fully robust operation with 100% hydrogen. High-pressure single-sector combustor rig tests have been completed, demonstrating the ability for the dual fuel nozzle to operate an FT4000 combustor on 100% hydrogen with low nitrogen oxide (NOx) emissions. Metal temperature measurements and video images of the flame structure from zero to 100% hydrogen highlight opportunities to improve the fuel nozzle robustness for high hydrogen conditions. The design of new fuel/air mixer concepts to improve durability and operability with high hydrogen levels was also completed. A total of eleven new concepts were developed and analyzed, ranging from modifications to the bill-of-materials nozzle to fully clean sheet designs. The concepts were evaluated with non-reacting and reacting flow evaluations to assess the performance of the new hardware designs. Non-reacting tests included Phase Doppler Particle Analysis (PDPA) for droplet size and velocity, mechanical patternation for liquid water flux, and planar laser induced fluorescence (PLIF) with acetone-seeding for gaseous fuel/air mixing characterization. Five scaled candidate fuel nozzle designs, in addition to a scaled bill-of-materials nozzle, were then successfully evaluated in an atmospheric pressure burner rig. The nozzles were evaluated for performance with natural gas, hydrogen/natural gas blends, and pure hydrogen. For 100% hydrogen, the nozzles were evaluated with and without water injection. Optical and infrared imaging of the flame and fuel nozzle was captured. NOx emissions were sampled from fixed emissions probes. The results show measurable differences between the various designs, and the data was used to down-select the two most promising designs to advance to future full pressure rig testing. Results from this study have cleared the current production FT4000 engines with dual fuel nozzles to operate at baseload power on blends of hydrogen mixed with natural gas and water. Two promising nozzle designs have been developed to enable fully robust operation with up to 100% hydrogen. These nozzles require validation at full baseload operating conditions before they can be introduced to the field.

03 NATURAL GAS↗

DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗

DOE OSTI2025

Synthesis‐Related Nanoscale Defects in Mo‐Based Janus Monolayers Revealed by Cross‐Correlated AFM and TERS Imaging

2D Janus transition metal dichalcogenides (TMDs) are promising candidates for various applications including non-linear optics, energy harvesting, and catalysis. These materials are usually synthesized via chemical conversion of pristine TMDs. Nanometer-scale characterization of the obtained Janus materials’ morphology and local composition is crucial for both the synthesis optimization and the future device applications. In this work, we present the results of cross-correlated atomic force microscopy (AFM) and tip-enhanced Raman spectroscopy (TERS) study of Janus monolayers synthesized by the hydrogen plasma-assisted chemical conversion of MoSe 2 and MoS 2 . We demonstrate that the choice of both the growth substrate and the starting TMD influences the residual strain, thereby shaping the nanoscale morphology of the resulting Janus material. Furthermore, by employing TERS imaging, we show the presence of nanoscale islands (≈20 nm across) of MoSe 2 - ${\mathrm{Mo}}_{{\mathrm{Se}}}^{\mathrm{S}}$ (MoS 2 -${\mathrm{Mo}}_{\mathrm{S}}^{{\mathrm{Se}}}$) vertical heterostructures originating from the bilayer nanoislands in the precursor monolayer crystals. The understanding of the origins of nanoscale defects in Janus TMDs revealed in this study can help with further optimization of the Janus conversion process towards uniform and wrinkle-/crack-free Janus materials. Moreover, this work shows that cross-correlated AFM and TERS imaging is a powerful and accessible method for studying nanoscale composition and defects in Janus TMD monolayers.

2D materials↗

DOE OSTI2023

Optimizing Renewable Ammonia Production for a Sustainable Fertilizer Supply Chain Transition

Local renewable ammonia production using electrolytic hydrogen is an emerging approach to alleviate emissions attributed to synthetic nitrogen fertilizer production while also insulating against fluctuations in fertilizer prices and mitigating transportation costs and emissions. However, replacing ammonia currently produced using fossil fuels will not be immediate. To this end, we develop a supply chain transition model, which first optimizes the design and hourly operation of new renewable ammonia facilities to minimize production costs and then optimizes the annual installation timing, production scale, and location of these new renewable facilities along with ammonia transportation to meet county resolution demands. The objective is to augment and eventually replace conventional ammonia market imports in an economically competitive manner. We performed a case study for Minnesota's ammonia supply chain and found that a full transition to in-state renewable production by 2032 is optimal. This is incentivized by the U.S. federal government's clean hydrogen production credits. This transition results in 99 % reduction in carbon intensity along with stable supply costs below $475 per metric tonne. New renewable production facilities are an order of magnitude smaller than existing conventional plants. They use both wind and solar resources and operate dynamically to minimize expensive battery and hydrogen storage capacities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Secondary-Side Active Rectifier Synchronization and Control in LCC-LC Compensated Inductive Power Transfer Systems

This paper proposes a communication-less synchronization and output power control strategy for LCC-LC compensated inductive power transfer systems with a secondaryside active rectifier. By replacing the passive rectifier with an active bridge, the proposed architecture eliminates the need for a separate secondary-side DC-DC converter and enables direct regulation of battery power. The key challenge in such a system is achieving robust synchronization of the secondary active bridge with the primary inverter without access to primary-side signals. To address this issue, the secondary-side variables are analyzed and the current through the secondary series inductor is identified as a load-independent synchronization variable with a fixed phase relationship to the primary excitation. A fixed-frequency second order generalized (SOGI)-based phase locked loop (PLL) is used to estimate the switching phase and frequency, and a phase-shift-based output power controller is developed using a phasor-transformer model of the active bridges. A modified control formulation is further introduced to remove phase-dependent loop-gain variation and simplify controller design. Simulation results validate the proposed method under both fixed and varying switching-frequency conditions, demonstrating successful frequency tracking from 82 kHz to 88 kHz and accurate output power regulation over a wide operating range. The proposed method offers a compact and effective solution for high-power IPT systems by enabling secondary-side synchronization and control without wireless communication or an additional DC-DC conversion stage.

Fernandes, Arnold Anthony [ORNL] (ORCID:0009000631↗

DOE OSTI2024

Fluorophilic Sigma(σ)‐Lock Self‐Healable Copolymers

Although F-Containing molecules and macromolecules are often used in molecular biology to increase the binding with Lewis acidic groups by introducing favorable C−F dipoles, there is virtually no experimental evidence and limited understanding of the nature of these interactions, especially their role in synthetic polymeric materials. These studies elucidate the molecular origin of inter- and intra-Chain interactions responsible for self-healing of F-Containing copolymers composed of pentafluorostyrene and n-butyl acrylate units (p(PFS/nBA). Guided by dynamic surface oscillating force (SOF) and spectroscopic measurements supported by molecular dynamics (MD) simulations, these studies show that the reformation of σ-σ orbitals in −C−F of PFS and CH 3 CH 2 − of nBA units enables the recovery of entropic energy via fluorophilic-σ-lock van der Waals forces when PFS/nBA molar ratios are ~50/50. The strength of these interactions determined experimentally for self-healable PFS/nBA compositions is in the order ~0.3 kcal/mol which primarily comes from fluorophilic-σ-lock (~70 %) contributions. These interactions are significantly diminished for non-self-healable counterparts. Strongly polarized −C−F σ orbitals create lateral dipolar forces enhancing the affinity towards −C−H orbitals, facilitating energetically favorable interactions. Entropic recovery driven by non-Covalent bonding offers a valuable tool in designing materials with unique functionalities, particularly self-healable batteries and energy storage devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRSDate not supplied

A Simplified Model of VIPER Thermal Management System. Part II: Integrated Vehicle

NASA’s Volatiles Investigating Polar Exploration Rover (VIPER) thermal management system (TMS) relies on four loop heat pipes (LHPs) to transport electronic waste heat to the vehicle cooling radiative surface and avoid overheating. The TMS has also ten constant conductance heat pipes (CCHPs) dedicated to balance the thermal load within the internal environment where the avionics boxes are mounted, also called warm electronic box (WEB), and to transport the heat from two of the science payload instruments. The TMS also uses two thermal straps to thermally link the batteries to the WEB. These thermal components, in addition to heaters, thermostat, multi-layer insulation (MLIs), and isolators forms the core of the VIPER TMS. The complex heat transport balance managed by the TMS is challenging to characterize and model. The more fidelity and granularity of a model, the more costly the computational resources needed and the longer the simulation and modeling time. When the priority is to provide quick but reliable assessments of the thermal performance or real time thermal feedback for training of console operators, simplified modeling tools are needed. To satisfy that need, this paper describes the effort to develop and correlate a model of VIPER TMS based on control volume approach. The correlation effort in particular focuses on hibernation, cold thermal balance, and hot thermal balance data from the integrated vehicle thermal vacuum (TVAC) test. Thus, the correlated model captures the heat leaks during hibernations and the performance at two extremes, bounding, operating scenarios.

Loop Heat Pipe↗

NASA NTRSDate not supplied

A Simplified Model of VIPER Thermal Management System. Part II: Integrated Vehicle

Thermal Modeling↗

NASA NTRSDate not supplied

Predicting Team Functioning in Long Term Space Missions Using Acoustic and Linguistic Measures

Maintaining optimal team functioning is critical for long-duration space exploration missions, yet traditional monitoring methods, such as self-reports and wearable sensors, often impose operational burdens or suffer from bias. This paper investigates a non-intrusive speech-based artificial intelligence (AI) framework to predict degradations in team functioning using data from the Human Exploration Research Analog (HERA) of the U.S. National Aeronautics and Space Administration (NASA). Using acoustic features, linguistic descriptors, and semantic embeddings, we evaluate static non-linear and temporal machine learning models to predict both objective (task accuracy) and subjective (self-reported efficacy and cohesion) team functioning outcomes. Results indicate that temporal models outperform static approaches, with prediction of objective task accuracy in Team Interaction Battery (TIB) improving from near chance to 71%. Self-reported outcomes, including team efficacy and cohesion, are predicted more reliably than task performance, achieving balanced accuracies of up to 85.56% and 78.12%, respectively, and are found to be most strongly associated with acoustic features. In a second interdependent task, the MMSEV–EVA, accuracies of up to 78% are achieved using temporal models with acoustic features. Furthermore, incorporating just 1–2 days of team-specific historical data systematically improved performance, and acoustic markers from informal pre-task interactions provided modest predictive gains. Finally, while automated preprocessing yielded viable accuracy, humancorrected data provided moderate performance gains, though transcription error rates did not significantly correlate with model performance. These findings highlight the potential of speech as a passive, high-fidelity monitoring tool for autonomous habitats.

Temporal modeling↗

NASA NTRSDate not supplied

Engineering the Interface: Advanced Surface Technologies for Lunar Dust Management and Equipment Longevity

Through the Artemis program, NASA intends to develop a sustainable human foothold on the Moon, ultimately paving the way for crewed exploration of Mars. The Moon's hostile environment poses numerous obstacles, including exposure to radiation, temperature extremes, micrometeoroid threats, and particularly the persistent problem of lunar dust. Lunar dust impacts nearly every aspect of surface operations through adhesion and abrasion mechanisms, with contamination from anthropogenic activities (landing, rovers) far outweighing natural phenomena. Multiple adhesion pathways contribute to surface contamination in the lunar environment, including van der Waals forces, electrostatic forces, chemical reaction, and magnetic forces from elemental iron deposits. Sharp asperities from micrometeoroid bombardment and atmospheric absence increase interaction potential and enable mechanical interlocking. Low cohesion between dust particles exacerbates these challenges, as minimal interaction potential between dust and nearby surfaces overcomes particle cohesion, causing contamination. Lunar dust adhesion mitigation technologies can be categorized as either active, requiring external energy, or passive, relying on intrinsic material properties. Ultrasonic and electrodynamic technologies have been developed to the highest technology readiness level for active approaches. Passive strategies primarily focus on surface chemistry and topography modifications. At NASA Langley Research Center, approaches include surface migration agents to reduce surface energy, topographical modification using laser ablation patterning, and tailored surface conductivity to reduce intrinsic adhesion force. Performance has been evaluated using custom-built ultrasonic and centrifuge instruments. Plume-surface interactions from lunar landers can propel micrometer-sized particles at velocities up to 1000 m s-1.8 These particles pose risks to landers, habitats and infrastructure, leading to erosion, degradation, and reduced component lifespan. A panel recovered from Surveyor III was determined to have been severely abraded because of lunar dust displaced from the Apollo 12 lunar module that landed 160 m away. The performance of metallic surfaces has been evaluated via high velocity single particle impact using the laser-induced project impact test (LIPIT) facility at the University of Utah. Peridynamics modeling, a form of continuum mechanics that uses a nonlocal approach enabling greater simulation capabilities of crack initiation and fracture, has also been utilized to gain greater insight into material response during impact events. Lunar dust contamination challenges extend to power generation systems and moving equipment. Cables, rotation stages, and other mechanisms may experience limited range of motion and reduced lifetime due to dust infiltration. NASA Langley Research Center has evaluated traditional aerospace alloys, softgoods, wear resistant ceramics, and several polymer and polymer composite materials. Test methods have included traditional techniques like Taber abrasion testing, as well as designed test configurations developed in the DUSTE (dust, ultraviolet radiation, and space thermal environmental) chamber that reproduce mechanism functions in operational environment. Beyond laboratory experiments, several flight experiments have been conducted. Materials were exposed to the low Earth orbit environment on the Materials International Space Station Experiment (MISSE) and to the lunar surface environment through the Aegis Aerospace Regolith Adherence Characterization (RAC) payload and the Honeybee Robotics PlanetVac payload. Determining lunar dust's impact on surface exploration and habitation requires comprehensive experimental and computational capabilities combined with lessons learned from initial lunar activities. Identifying the greatest environmental challenges and developing mitigation technologies provides the clearest path toward successfully, expeditiously, and efficaciously completing NASA's mission. This presentation will discuss ongoing efforts at NASA Langley Research Center and collaborator contributions to these critical objectives.

Surface Engineering↗

DOE OSTI2025

Semiconducting Electrides Derived from Sodalite: A First-Principles Study

Electrides are ionic crystals, with electrons acting as anions occupying well-defined lattice sites. These exotic materials have attracted considerable attention in recent years for potential applications in catalysis, rechargeable batteries, and display technology. Among this class of materials, electride semiconductors can further expand the horizon of potential applications due to the presence of a band gap. However, there are only limited reports on semiconducting electrides, hindering the understanding of their physical and chemical properties. In recent work, we initiated an approach to derive potential electrides via selective removal of symmetric Wyckoff sites of anions from existing complex minerals. Herein, we present a follow-up effort to design semiconducting electrides from parental complex sodalites. Among four candidate compounds, we found that a cubic Ca 4 Al 6 O 12 structure with the I-43m space group symmetry exhibits perfect electron localization at the sodalite cages, with a narrow electronic band gap of 1.8 eV, making it suitable for use in photocatalysis. Analysis of the electronic structures reveals that a lower electronegativity of the surrounding cations drives greater electron localization and promotes the formation of an electride band near the Fermi level. Our work proposes an alternative approach for designing new semiconducting electrides under ambient conditions and offers guidelines for further experimental exploration.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Machine learning the electric field response of condensed phase systems using perturbed neural network potentials

Abstract The interaction of condensed phase systems with external electric fields is of major importance in a myriad of processes in nature and technology, ranging from the field-directed motion of cells (galvanotaxis), to geochemistry and the formation of ice phases on planets, to field-directed chemical catalysis and energy storage and conversion systems including supercapacitors, batteries and solar cells. Molecular simulation in the presence of electric fields would give important atomistic insight into these processes but applications of the most accurate methods such as ab-initio molecular dynamics (AIMD) are limited in scope by their computational expense. Here we introduce Perturbed Neural Network Potential Molecular Dynamics (PNNP MD) to push back the accessible time and length scales of such simulations. We demonstrate that important dielectric properties of liquid water including the field-induced relaxation dynamics, the dielectric constant and the field-dependent IR spectrum can be machine learned up to surprisingly high field strengths of about 0.2 V Å −1 without loss in accuracy when compared to ab-initio molecular dynamics. This is remarkable because, in contrast to most previous approaches, the two neural networks on which PNNP MD is based are exclusively trained on molecular configurations sampled from zero-field MD simulations, demonstrating that the networks not only interpolate but also reliably extrapolate the field response. PNNP MD is based on rigorous theory yet it is simple, general, modular, and systematically improvable allowing us to obtain atomistic insight into the interaction of a wide range of condensed phase systems with external electric fields.

Science & Technology - Other Topics↗

NASA NTRS2026

The Operational NASA Anomaly Gas Analyzer and Exploration Follow-Ons

The NASA Anomaly Gas Analyzer (AGA) is the culmination of nearly ten years of advancement of core technology originally developed by Vista Photonics through the Small Business Innovation Research (SBIR) program and expanded using NASA program funding. The AGA is a portable, battery operated, optical gas detection instrument for continuous monitoring of H 2 O, CO 2 , O 2 , CO, NH 3 , HCN, HF, HCl in the spacecraft environment. Real time, in-situ monitored, gas concentrations are communicated at 1 Hz through a built-in display on-orbit and additionally through a serial interface on the ground. The instruments function over the typical range of temperatures and pressures required for the spacecraft environment. A ten-year operational life is targeted. Seven AGA instruments are currently deployed on the International Space Station and two Orion-specific units are manifested for Artemis 2. A variation of the operational AGA is under development for lunar Human Landing Systems. A wider calibrated operating pressure envelope is required in this application. Otherwise, the instruments straightforwardly address lessons learned from the original AGA by improving aspects of thermal control, ruggedness, and ease-of-use. A subset of AGA-developed sensed gases (H 2 O, CO 2 , O 2 ) is the subject of the Primary Constituent Monitor (PCM) development for the Habitation and Logistics Outpost (HALO) destined for lunar orbit. Two PCMs will be installed in HALO as part of the environmental control loop where they will interface with vehicle power and communications. While the basic sensor techniques are unchanged from the AGA, these instruments have been radiation hardened to survive for many years in the harsh target environment. Current development status for these instruments will be presented along with recent developments of a naval submarine variant.

ECLSS↗