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DOE OSTI2026

Concerted Proton–Electron Transfer Minimizes Substituent Effects on Adsorbed Phthalocyanine Electrocatalysis

Molecularly modified electrodes (MMEs) are potent electrocatalysts, but few principles exist for their rational design. Electrocatalysis by soluble molecules depends strongly on substituents that tune the catalyst redox potential (E 1/2 ), but it is unclear if this parameter similarly impacts MME catalysis. Herein, we employ the hydrogen evolution reaction (HER) as a test case for comparing carbon-adsorbed cobalt phthalocyanine (CoPc/C) and cobalt hexadecafluoro-phthalocyanine (CoFPc/C). By correlating HER activity and voltammetric data to total Co surface concentration across a wide range of catalyst loadings, we find that only 5–25% of adsorbed Co sites contribute to the Co(II/I) redox wave and that this subpopulation poorly correlates with catalytic activity. Instead, in the low-loading limit, catalytic activity correlates linearly with the majority Co(II/I)-silent Co population, revealing per-site turnover frequency (TOF) values for HER. Despite a 230 mV difference in Co(II/I) redox potentials, CoPc/C and CoFPc/C display TOF values differing by less than a factor of 3 when compared over a wide potential range. Mechanistic studies point to an inner-sphere concerted proton–electron transfer step as rate-determining, suggesting that the Co–H bond dissociation free energy (BDFE) rather than the Co(II/I) E 1/2 is thermodynamically relevant. Computational studies indicate that the fluoro-substituents lead to compensatory changes in Co(II/I) E 1/2 and Co(I) basicity, leaving the Co–H BDFE largely unchanged between CoPc and CoFPc and thereby manifesting in similar catalytic rates. Furthermore, these results highlight the limited effect of E 1/2 -tuning on MME catalytic activity and motivate the development of methods to directly alter active site–substrate BDFE.

Catalysts↗

DOE OSTI2026

Kinetic and modeling studies of the mechanism of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2

Since its discovery over 15 years ago, the reversible dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 has remained one of the more intriguing hydrogen-cycling systems. While the mechanism of this reaction has been the subject of a good deal of speculation and computational studies, prior to this work it had not been probed through kinetic studies. Previous reports of the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 have not included kinetic studies. The present studies have shown that the dehydrogenation of Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 is suppressed by hydrogen pressure indicating that the rate-limiting step in this process involves hydrogen elimination. Computational modeling of kinetic data obtained from monitoring the hydrogen elimination from Mg(BH 4 ) 2 to Mg(B 3 H 8 ) 2 under static vacuum over a range of temperatures supports that the dehydrogenation occurs through a reversible three-step process in which the elimination of hydrogen from the [B 3 H 10 ] − intermediate is rate limiting. A mechanism involving the low energy transfer of neighboring BH3 groups is proposed to account for the formation of [B 3 H 8 ] − at relatively low temperatures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

New High-Entropy Perovskite Oxides with Increased Reducibility and Stability for Thermochemical Hydrogen Generation

This project aims to design, synthesize, and test a transformative class of High-Entropy Perovskite Oxides (HEPOs) as redox oxides to enable thermochemical hydrogen generation with improved stability, kinetics, and efficiency. These developed HEPOs are expected to demonstrate improved kinetics with oxygen surface exchange coefficient ( k > 7.5×10 -4 cm/s) in Budget Period (BP) 1, retain its structural stability in a broad range of oxygen non-stoichiometry (Δδ > 0.15) at a low operating reduction temperature of T red < 1400°C in BP 2, and deliver a H 2 yield of over 400 µmol per gram of oxide and high stability with less than 20% degradation after at least 50 cycles in BP 3. This project is feasible due to the unique thermodynamic properties (simultaneously increased reducibility and phase stability) and kinetic characters (stability against particle coarsening and potentially enhanced oxygen transport and surface reaction kinetics) of such HEPOs, and it is enabled by a unique active learning computational design approach. Computational studies have been conducted to investigate the oxygen vacancy formation in complex perovskite systems. * Accurate prediction of V O .. concentration with disordered A-site cations in Fe-based high-entropy perovskite oxides * Combined MC/DFT computation elucidates the mechanism of Co preference on the redox due to the strain introduced by local distortion. In this project, we explored a large number (~150) of perovskite compositions, which are listed in Tables 2 – 4). * All perovskite specimens have been synthesized through a high-throughput high-energy ball milling process, followed by the conventional sintering process. * XRD, SEM/EDS and TGA were performed to confirm the crystal structure, phase homogeneity and oxygen non-stoichiometry for compositionally complex perovskite oxides (CCPOs). * 110 compositions show single-phase from XRD * Unusual aliovalent doping effects in medium-entropy perovskite compositions. * V-shape relation between Δδ vs. x (La 1-x Sr x )(Mn 1/3 Fe 1/3 Ti 1/3 )O 3 * The highest reported hydrogen production for the CCPOs made in this project ( T re = 1350 ºC 30 min, T Ox = 1100 ºC 30 min) * B-site mixing (La 0.8 Sr 0.2 )(Mn 0.2 Fe 0.2 Co 0.4 Al 0.2 )O 3 : 89.97 ± 2.73 mmol H2 /mol oxide (395 ± 10 μmol/g oxide ) (i) No phase transformation during reactions when Co molar ratio is less than 61% (ii) Balance between intrinsic kinetics (oxygen surface exchange) and thermodynamics (oxygen non-stoichiometry) (iii) Preference of Co identified by in-situ XPS * A-site mixing (La 1/6 Pr 1/6 Nd 1/6 Gd 1/6 Ba 1/6 Sr1/6)MnO 3 : 98.48 mmol H2 /mol oxid e (~415 μmol/g oxide )

08 HYDROGEN↗

NASA NTRSDate not supplied

Streamline‐Traced, External‐Compression Supersonic Inlets for Mach 2

A computational study was performed to explore the aerodynamic design and performance of streamline-traced, external‐compression (STEX) inlets for Mach 2.0. The performance metrics included inlet flow rates, total pressure recovery, and total pressure distortion. The study explored the use of round and flattened capture cross‐sections and a bleed slot. The design of the inlet and generation of the inlet geometry was performed using the Supersonic Inlet Design and Analysis (SUPIN) Tool. Computational grids were generated, and methods of computational fluid dynamics (CFD) were applied to solve the three dimensional, turbulent flow through the inlets using the Wind‐US CFD flow solver. It was found that the use of a bleed slot with about 5% bleed resulted in an inlet total pressure recovery of 95% at Mach 2 with acceptable radial and circumferential total pressure distortion. It was also found that there was only a slight decrease in performance between a round and flattened capture cross‐section. This suggests that the use of streamline tracing offers flexibility in shaping the inlet capture cross‐section for a more favorable integration with an aircraft wing or fuselage. This flexibility and the good performance of the inlet provides a novel inlet design for future commercial supersonic aircraft.

Computational Fluid Dynamics↗

DOE OSTI2023

Deciphering the evolution of flavin-dependent monooxygenase stereoselectivity using ancestral sequence reconstruction

Controlling the selectivity of a reaction is critical for target-oriented synthesis. Accessing complementary selectivity profiles enables divergent synthetic strategies, but is challenging to achieve in biocatalytic reactions given enzymes’ innate preferences of a single selectivity. Thus, it is critical to understand the structural features that control selectivity in biocatalytic reactions to achieve tunable selectivity. Here, we investigate the structural features that control the stereoselectivity in an oxidative dearomatization reaction that is key to making azaphilone natural products. Crystal structures of enantiocomplementary biocatalysts guided the development of multiple hypotheses centered on the structural features that control the stereochemical outcome of the reaction; however, in many cases, direct substitutions of active site residues in natural proteins led to inactive enzymes. Ancestral sequence reconstruction (ASR) and resurrection were employed as an alternative strategy to probe the impact of each residue on the stereochemical outcome of the dearomatization reaction. These studies suggest that two mechanisms are active in controlling the stereochemical outcome of the oxidative dearomatization reaction: one involving multiple active site residues in AzaH and the other dominated by a single Phe to Tyr switch in TropB and AfoD. Moreover, this study suggests that the flavin-dependent monooxygenases (FDMOs) adopt simple and flexible strategies to control stereoselectivity, which has led to stereocomplementary azaphilone natural products produced by fungi. This paradigm of combining ASR and resurrection with mutational and computational studies showcases sets of tools for understanding enzyme mechanisms and provides a solid foundation for future protein engineering efforts.

Science & Technology - Other Topics↗

NASA NTRS1984

Accelerated convergence for incompressible flow calculations

Two improved algorithms which solve the steady-state Navier-Stokes equations, PISO and SIMPLER, are studied. Computations were carried out on progressively finer grids for the driven cavity and flow over a backward-facing step. The effects of relaxation factor, number of grid nodes and number of sweeps through the pressure equations are studied to evaluate the performance of the PISO and SIMPLER schemes. Results show that these improved schemes accelerate the convergence rate of the solution generally by a factor of two as compared to the SIMPLE method.

Neely, G. M.↗

NASA NTRS1985

Accelerated convergence for incompressible flow calculations

Neely, G. M.↗

NASA NTRSDate not supplied

Streamline-Traced, External-Compression Supersonic Inlets for Mach 2

A computational study was performed to explore the aerodynamic design and performance of streamline-traced, external-compression (STEX) inlets for Mach 2.0. The performance metrics included inlet flow rates, total pressure recovery, and total pressure distortion. The study explored the use of round and flattened capture cross-sections and a bleed slot. The design of the inlet and generation of the inlet geometry was performed using the Supersonic Inlet Design and Analysis(SUPIN) Tool. Computational grids were generated, and methods of computational fluid dynamics (CFD) were applied to solve the three-dimensional, turbulent flow through the inlets using the Wind-US CFD flow solver. It was found that the use of a bleed slot with about 5% bleed resulted in an inlet total pressure recovery of 95% at Mach 2 with acceptable radial and circumferential total pressure distortion. It was also found that there was only a slight decrease in performance between a round and flattened capture cross-section. This suggests that the use of streamline tracing offers flexibility in shaping the inlet capture cross-section for a more favorable integration with an aircraft wing or fuselage. This flexibility and the good performance of the inlet provides a novel inlet design for future commercial supersonic aircraft.

Computational Fluid Dynamics↗

NASA NTRS1972

A study of jet impingement on curved surfaces followed by oblique introduction into a freestream flow

An experimental investigation of the temperature and velocity fields generated by a two-dimensional transverse jet was conducted. An approximate analysis of a deflected radial plane jet was developed. An analytical model of aircraft ingestion was extended to include computation of the inlet flow field. An investigation of the use of flaps as thrust reversers was initiated. Analyses of the impingement of a round incompressible and a round compressible jet on a arbitrary axisymmetric surface were completed. A computer study of the effects on performance of thrust reverser geometry was completed and the results compared with existing data. An experimental investigation of three-dimensional jet impingement on nonplane surfaces was also initiated.

Tatom, J. W.↗

NASA NTRS1993

Flow interaction experiment. Volume 1: Aerothermal modeling, phase 2

An experimental and computational study is reported for the flow of a turbulent jet discharging into a rectangular enclosure. The experimental configurations consisting of primary jets only, annular jets only, and a combination of annular and primary jets are investigated to provide a better understanding of the flow field in an annular combustor. A laser Doppler velocimeter is used to measure mean velocity and Reynolds stress components. Major features of the flow field include recirculation, primary and annular jet interaction, and high turbulence. A significant result from this study is the effect the primary jets have on the flow field. The primary jets are seen to create statistically larger recirculation zones and higher turbulence levels. In addition, a technique called marker nephelometry is used to provide mean concentration values in the model combustor. Computations are performed using three levels of turbulence closures, namely k-epsilon model, algebraic second moment (ASM), and differential second moment (DSM) closure. Two different numerical schemes are applied. One is the lower-order power-law differencing scheme (PLDS) and the other is the higher-order flux-spline differencing scheme (FSDS). A comparison is made of the performance of these schemes. The numerical results are compared with experimental data. For the cases considered in this study, the FSDS is more accurate than the PLDS. For a prescribed accuracy, the flux-spline scheme requires a far fewer number of grid points. Thus, it has the potential for providing a numerical error-free solution, especially for three-dimensional flows, without requiring an excessively fine grid. Although qualitatively good comparison with data was obtained, the deficiencies regarding the modeled dissipation rate (epsilon) equation, pressure-strain correlation model, and the inlet epsilon profile and other critical closure issues need to be resolved before one can achieve the degree of accuracy required to analytically design combustion systems.

Nikjooy, M.↗

NASA NTRS1993

Flow interaction experiment. Volume 2: Aerothermal modeling, phase 2

Nikjooy, M.↗

NASA NTRS2022

Aerothermodynamic Measurements of Hypersonic Non-Equilibrium Flows

High enthalpy arc-jets are unique facilities particularly suited for producing complex flows in the aerospace field, such as the aerothermodynamics of a re-entry vehicle. Arc-jets are often used to evaluate important design factors that include heat shield materials and vehicle design. Characterization of these facilities is important, as studies often aim to match specific in-flight environments during experiments. Due to the complex environment produced by an arc-jet, with effects such as thermodynamic and chemical non-equilibrium occurring in the flow, characterization experiments are significantly more difficult than in conventional blow-down wind tunnels. The current work aims to characterize an arc-jet facility through spatially-resolved measurements of flow unsteadiness, temperature, and velocity. To achieve this goal, a non-intrusive imaging technique called “planar laser-induced fluorescence” was performed in the NASA Langley Hypersonic Materials Environmental Test System arc-jet facility. The experimental data was analysed to produce the quantitative measurements in multiple regions of the flow around a blunt body specimen. A three-temperature low fidelity numerical solver was created to simulate the flow in order to investigate thermal non-equilibrium effects occurring outside the imaging region in the arc-jet nozzle. Unsteadiness in the test section of the arc-jet was minimized by analyzing a subset of data assessing the gas injection configuration. Radial velocity, rotational temperature and translational temperature measurements are provided that can be used to validate future computational studies. The temperature measurements revealed rotational non-equilibrium occurring behind the bow-shock near the specimen surface. Computational results show the facility is capable of producing thermal non-equilibrium flow in the arc-jet nozzle. This work provides the first experimental and computational evidence of thermal trans-rotational non-equilibrium occurring in multiple regions of this arc-jet facility. Significant improvements to the methodology are also identified as recommendations for future arc-jet characterization studies.

Laser induced fluorescence↗

DOE OSTI2024

Polymer Layer-Accelerated CO 2 Absorption in Aqueous Amino Acid Solutions

Direct air capture (DAC) of CO 2 via solvent-based absorption is considered a promising negative-emission technology. However, the low concentration of CO 2 in the air and slow transport into the solvent make DAC notoriously challenging to implement without costly investments. In this study, we explore the fundamental role that the bulk and surface properties of CO 2 -permeable polymer membranes play in enhancing the efficiency of the solution sorption process in passive DAC of CO 2 . This work leverages various spectroscopic and computational studies to demonstrate that a hybrid system, comprising a reusable CO 2 -permeable polymer layer placed atop an aqueous amino acid (AA) solution, can outperform a pure aqueous AA system by 2-fold. Here we show how the enhanced solubility of CO 2 in the polymer layer can improve the transport of CO 2 into the aqueous phase, while the chemistry of the polymer can control the interfacial barrier for CO 2 permeation and the interfacial concentration of reactive AAs. The derived knowledge of the material properties achieved here can aid in the design of DAC systems with improved performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

Aerodynamic Influence of a Slat on a Flapped Wing

Three high-lift configurations were computationally studied to assess the aerodynamic influence of slats. A flapped wing was simulated with no slat, a full-span slat, and a three quarter-span slat at a chord based Reynolds number of 3.7 million. The flows were computed using a compressible Navier-Stokes solver on structured grids with the Spalart-Allmaras turbulence model. All cases were compared with experimental data to validate the approach. The slats not only increase the lift generated by the wing but alter the topology of the flowfield considerably. The changes in the flow give insight into the working of a slat and contribute to a better understanding of high-lift flows in general.

Mathias, Donovan L.↗

DOE OSTI2023

Analysis of Flow Area in the Axial Cross-Vessel Annular Duct Following a Breach of the Primary Helium Boundary of an HTGR

The lock-exchange flow phenomenon has been heavily studied for decades, including the lock-exchange phenomenon that takes place during an air ingress accident in a High-Temperature Gas-cooled Reactor (HTGR) during a break on the axial cross-vessel duct. The present study aims to characterize the gas dynamics in the cavity region of an HTGR, particularly the axial cross-vessel outer duct region. This study computes the velocity and flow area of the heavy and light currents when a break on the primary helium boundary occurs. This analysis is supported using experimental data from experiments conducted in a 1/20th length-scale HTGR. The following study summarizes the conditions of the experiment, the approach adopted to predict the flow area, and future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2014

Towards Co-evolution of Membrane Transport and Metabolism

Protocellular boundaries were inextricably connected to the metabolism they encapsulated: to be inheritable, early metabolism must have led to an increased rate of growth and division of vesicles and, similarly, transport through vesicle boundaries must have supported the evolution of metabolism. Even though explaining how this coupling emerged and evolved in the absence of the complex machinery of modern cells is one of the key issues in studies on the origin of life, little is known about the biochemical and biophysical processes that might have been involved. This gap in our knowledge is a major impediment in efforts to construct scenarios for the origin of life and laboratory models of protocells. A combination of experimental and computational studies carried out by us and our collaborators is aimed at helping to close this gap. Properties of membranes might have contributed to the selection of RNA as an early biopolymer. A kinetic mechanism was proposed (Sacerdote & Szostak, 2005) in which ribose was supplied more quickly than other aldopentoses to primordial cells for preferential incorporation of ribonucleotides into nucleic acids. This proposal is based on a finding that ribose permeates membranes an order of magnitude faster than its diastereomers, arabinose and xylose. Our computer simulations, which yield permeation rates in excellent agreement with experiment, and kinetic modeling explain this phenomenon in terms of inter- and intramolecular interactions involving exocyclic hydroxyl groups attached to carbon atoms of the pyranose ring (Wei and Pohorille, 2009). They also constrain scenarios for the formation of the earliest nucleic acids (Wei and Pohorille, 2013). In one scenario, sugars permeate protocellular walls and subsequently are used to synthesize nucleic acids inside protocells. As long as this process proceeds at the rate faster than 6x10(exp -3)/s, ribose derivatives will be available for synthesis easier than their diastereomers. If nucleosides or their activated derivatives are synthesized outside protocells and subsequently transported across protocellular membranes the kinetic mechanism does not apply because all diastereomers, which have their sugars in the furanose rather than pyranose form, permeate the membrane at approximately the same rate. Properties of membranes might have been also coupled to metabolism involving peptides. Recently, Adamala and Szostak (2013) have shown that a dipeptide inside fatty-acid vesicles catalyzes the formation of another dipeptide that binds to vesicle walls and, by doing so, promotes their growth at the expense of other vesicles. This coupling of metabolism, permeability of vesicles and their growth is the first demonstration of evolutionary advantage imparted by small, membrane-bound peptides. Building on this work we have calculated the rate at which different blocked amino acids are delivered to a protocell for synthesis of dipeptides. We have further shown that the dipeptides are located at the water-membrane interface rather than in the center of the bilayer. On these basis it is anticipated that other dipeptides containing aromatic, but not necessarily hydrophobic amino acids (e.g. tyrosine) could have the same catalytic effects. Insight from these studies allows for estimating the rate of vesicle growth and the rates of dipeptide synthesis required to keep the system in balance. These results, in combination with our earlier studies, lead to a general scenario for evolution from membrane-bound dipeptides to ion channels in the origin of life.

Metabolism↗

DOE OSTI2025

Shock tube simulations for the three-layer Richtmyer–Meshkov instability with single-mode and multimode perturbations

While the canonical two-component, single-mode Richtmyer–Meshkov instability (RMI) has been extensively studied, relatively less work has focused on the effects of an additional intermediate-density middle layer. This work investigates such three-material RMI configurations at two Atwood number scenarios using the ARES hydrodynamics code. After validation against previous experimental and computational studies, setups corresponding to recent three-layer shock tube experiments are simulated. Cases with both single-mode and multimode perturbations are studied to quantify mixing across the interface between the materials with highest and intermediate density. In particular, this work is able to comprehensibly examine differences between two- and three-dimensional setups for the single-mode and multimode problems. Observations from previous two-layer investigations still apply in the three-layer setup, but over the time horizons considered, there appears to be insufficient nonlinear mode coupling to create significant differences between two- and three-dimensional simulations following the first passage of a shock. Finally, additional reshock simulations have additional nonlinear growth that does result in expected differences between two- and three-dimensional cases in this three-layer setup, but significant differences do not manifest during the time horizon studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Multimetallic Metal-Organic Frameworks as Heterogeneous Catalysts for Gas Phase Hydroformylation and Hydrogenation Reactions

This project focused on the development bimetallic metal-organic frameworks (MOFs) as gas phase heterogeneous catalysts for hydrogenation and hydroformylation reactions. MOFs are a new class of hybrid inorganic/organic materials that are highly crystalline, with structures consisting of metal nodes of specific geometries connected by organic linkers. Although there have been a number of studies of catalysis at MOF nodes in solution, there is little experimental data in the literature for gas phase reactions despite the fact that industrial heterogeneous catalysis on MOFs is more economically viable than homogeneous catalysis. The use of MOFs as heterogeneous catalysts presents the unique opportunity to carefully control the composition, geometry and ensemble sizes of the active sites, which are all critical factors for the rational design of new catalysts. Specific objectives of the project are as follows: (1) to tailor the geometry, composition and ensemble size of the active sites; (2) to understand how the adsorption of molecules at metal sites can be modified by interactions with a neighboring metal site; (3) to determine how oxidation states of the metal change during reaction and how these states can be modified by metal-metal electronic interactions; and (4) to elucidate reaction mechanisms and intermediates. For these studies, we have chosen to investigate selective hydrogenation of hydrocarbons and hydroformylation, which are industrially relevant reactions. Our interdisciplinary team of Chen, Shustova and Vogiatzis/Henkelman provides critical expertise in novel MOF synthesis (Shustova), atomic-scale surface science and catalysis (Chen) and computational studies of reaction mechanisms (Vogiatzis/Henkelman) that are necessary for the development of these catalysts. We believe that this work will lead directly to the rational design of new catalysts that are versatile, highly active/selective and suitable for industrial processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗