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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Complete integration of carbene-transfer chemistry into biosynthesis

Biosynthesis is an environmentally benign and renewable approach that can be used to produce a broad range of natural and, in some cases, new-to-nature products. However, biology lacks many of the reactions that are available to synthetic chemists, resulting in a narrower scope of accessible products when using biosynthesis rather than synthetic chemistry. A prime example of such chemistry is carbene-transfer reactions. Although it was recently shown that carbene-transfer reactions can be performed in a cell and used for biosynthesis, carbene donors and unnatural cofactors needed to be added exogenously and transported into cells to effect the desired reactions, precluding cost-effective scale-up of the biosynthesis process with these reactions. Here, in this paper, we report the access to a diazo ester carbene precursor by cellular metabolism and a microbial platform for introducing unnatural carbene-transfer reactions into biosynthesis. The α-diazoester azaserine was produced by expressing a biosynthetic gene cluster in Streptomyces albus. The intracellularly produced azaserine was used as a carbene donor to cyclopropanate another intracellularly produced molecule—styrene. The reaction was catalysed by engineered P450 mutants containing a native cofactor with excellent diastereoselectivity and a moderate yield. Our study establishes a scalable, microbial platform for conducting intracellular abiological carbene-transfer reactions to functionalize a range of natural and new-to-nature products and expands the scope of organic products that can be produced by cellular metabolism.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Continued Testing and Modeling of the AirSquared All-Metal Tritium Scroll Pump

The implementation of fusion energy requires the processing of the deuterium-tritium mixture used to fuel the reaction. Many gas processing operations require either a gas-motive force or a pressure gradient across a system; both are achieved using vacuum pumps. However, because of the material challenges of working with tritium, specialized pumps are required that use only metal on wetted surfaces. This prevents tritium retention and degradation of materials such as oils and polymers and reduces the generation of tritiated waste. Typical gas handling systems for tritium operations involve metal bellows pumps, all-metal scroll pumps, and metal turbomolecular pumps, depending on the pressure requirements. With the industry standard Normetex Type 15 m 3 /h (typically referred to as the Normetex 15) pump no longer available, the fusion market requires viable alternatives. In this study, we test an American-made pump, the AirSquared V16H034A-C01, and compare its performance to the Normetex. A performance model of the AirSquared pump is also produced, which can be applied to general process models to generate an accurate description of pressures and flows through various unit operations.

08 HYDROGEN↗
DOE OSTI2023

Transfer reactions in 206 $\mathrm{Pb}$ + 118 $\mathrm{Sn}$: From quasielastic to deep-inelastic processes

Here, we measured multinucleon transfer reactions for the 206 Pb+ 118 Sn system at E lab =1200 MeV by employing the large solid angle magnetic spectrometer PRISMA. Differential and total cross sections and Q-value distributions have been obtained for a variety of neutron and proton pick-up and stripping channels. The Q-value distributions show how the quasi-elastic and deep inelastic processes depend on the mass and charge of the transfer products. The corresponding cross sections have been compared with calculations performed with the GRAZING code. An overall good agreement is found for most of the few nucleon transfer channels. The underestimation of the data for channels involving a large number of transferred nucleons indicates that more complicated processes populate the given isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Cross sections of the 83 Rb⁢(p,γ)⁢ 84 Sr and 84 Kr⁢(p,γ)⁢ 85 Rb reactions at energies characteristic of the astrophysical γ process

We have measured the cross section of the Rb 83 ( p , γ ) Sr 84 radiative capture reaction in inverse kinematics using a radioactive beam of Rb 83 at incident energies of 2.4 and 2.7 A MeV. Prior to the radioactive beam measurement, the Kr 84 ( p , γ ) Rb 85 radiative capture reaction was measured in inverse kinematics using a stable beam of Kr 84 at an incident energy of 2.7 A MeV. The effective relative kinetic energies of these measurements lie within the relevant energy window for the γ process in supernovae. The central values of the measured partial cross sections of both reactions were found to be 0.17 – 0.42 times the predictions of statistical model calculations. Assuming the predicted cross section at other energies is reduced by the same factor leads to a slightly higher calculated abundance of the p nucleus Sr 84 , caused by the reduced rate of the Sr 84 ( γ , p ) Rb 83 reaction derived from the present measurement.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Quantifying electron transport in aggregated colloidal suspensions in the strong flow regime

Electron transport in complex fluids, biology, and soft matter is a valuable characteristic in processes ranging from redox reactions to electrochemical energy storage. These processes often employ conductor–insulator composites in which electron transport properties are fundamentally linked to the microstructure and dynamics of the conductive phase. While microstructure and dynamics are well recognized as key determinants of the electrical properties, a unified description of their effect has yet to be determined, especially under flowing conditions. In this work, the conductivity and shear viscosity are measured for conductive colloidal suspensions to build a unified description by exploiting both recent quantification of the effect of flow-induced dynamics on electron transport and well-established relationships between electrical properties, microstructure, and flow. These model suspensions consist of conductive carbon black (CB) particles dispersed in fluids of varying viscosities and dielectric constants. In a stable, well-characterized shear rate regime where all suspensions undergo self-similar agglomerate breakup, competing relationships between conductivity and shear rate were observed. To account for the role of variable agglomerate size, equivalent microstructural states were identified using a dimensionless fluid Mason number, Mn f , which allowed for isolation of the role of dynamics on the flow-induced electron transport rate. At equivalent microstructural states, shear-enhanced particle–particle collisions are found to dominate the electron transport rate. This work rationalizes seemingly contradictory experimental observations in literature concerning the shear-dependent electrical properties of CB suspensions and can be extended to other flowing composite systems.

Science & Technology - Other Topics↗
DOE OSTI2021

Following nuclei through nucleosynthesis: A novel tracing technique

Astrophysical nucleosynthesis is a family of diverse processes by which atomic nuclei undergo nuclear reactions and decay to form new nuclei. The complex nature of nucleosynthesis, which can involve as many as tens of thousands of interactions between thousands of nuclei, makes it difficult to study any one of these interactions in isolation using standard approaches. In this work, we present a new technique, nucleosynthesis tracing, that we use to quantify the relative fraction of nuclear abundances that pass through individual nuclear reaction, decay, and fission processes at any point during nucleosynthesis. Here, we apply this technique to study fission and β – decay as they occur in the rapid neutron capture (r) process of nucleosynthesis.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

No ball milling needed: Alternative ODS steel manufacturing with gas atomization reaction synthesis (GARS) and friction-based processing

Oxide dispersion strengthened (ODS) steels are promising structural materials for future fusion reactors. The high-density (~10 23 /m 3 ) of highly stable Y-(Ti)-O nano-oxides provide high sink strength for radiation resistance and high-temperature (> 650 °C) creep strength. Concomitantly, helium management is enabled by trapping high density (~10 23 /m 3 ) of small (< 3 nm) helium bubbles in the vicinity of nano-oxides. However, conventional route of making ODS steels involves prolonged ball milling, canning, degassing, and laborious thermo-mechanical processing (TMP). Such route, especially the batch-by-batch ball milling step, faces persistent challenge with scalability and high costs. Gas atomization reaction synthesis (GARS) method has demonstrated the potential of making precursor ODS steel powders without ball milling, but the nano-oxide density was around 10 21 /m 3 in the final consolidated form by conventional TMP. Taking advantage of GARS precursor powder, we use friction-based processing, including friction consolidation and extrusion, to manufacture ODS steel with further improved nano-oxide characteristics. Here, preliminary results showed that Y/Ti/O species were intimately mixed and rapidly reacted to form nano-oxides with a number density of ~10 22 /m 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2023

The s process in massive stars, a benchmark for neutron capture reaction rates

A clear definition of the contribution from the slow neutron-capture process (s process) to the solar abundances between Fe and the Sr-Zr region is a crucial challenge for nuclear astrophysics. Robust s-process predictions are necessary to disentangle the contribution from other stellar processes producing elements in the same mass region. Nuclear uncertainties are affecting s-process calculations, but most of the needed nuclear input are accessible to present nuclear experiments or they will be in the near future. Neutron-capture rates have a great impact on the s process in massive stars, which is a fundamental source for the solar abundances of the lighter s-process elements heavier than Fe (weak s-process component). In this work we present a new nuclear sensitivity study to explore the impact on the s process in massive stars of 86 neutron-capture rates, including all the reactions between C and Si and between Fe and Zr. We derive the impact of the rates at the end of the He-burning core and at the end of the C-burning shell, where the 22 Ne(α,n) 25 Mg reaction is is the main neutron source. We confirm the relevance of the light isotopes capturing neutrons in competition with the Fe seeds as a crucial feature of the s process in massive stars. For heavy isotopes we study the propagation of the neutron-capture uncertainties, finding a clear difference of the impact of Fe and Co isotope rates with respect to the rates of heavier stable isotopes. The local uncertainty propagation due to the neutron-capture rates at the s-process branching points is also considered, discussing the example of 85 Kr. The complete results of our study for all the 86 neutron-capture rates are available online. Finally, we present the impact on the weak s process of the neutron-capture rates included in the new ASTRAL library (v0.2).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

( 6 Li, d) and ( 6 Li, t) reactions on 22 Ne and implications for s-process nucleosynthesis

We studied α cluster states in 26 Mg via the 22 Ne( 6 Li,dγ) 26 Mg reaction in inverse kinematics at an energy of 7 MeV/nucleon. States between E x = 4–14 MeV in 26 Mg were populated and relative α spectroscopic factors were determined. Some of these states correspond to resonances in the Gamow window of the 22 Ne(α,n) 25 Mg reaction, which is one of the main neutron sources in the astrophysical s-process. Using our new 22 Ne(α,n) 25 Mg and 22Ne(α,γ) 26 Mg reaction rates, we performed new s-process calculations for massive stars and asymptotic giant branch stars and compared the resulting abundances with the abundances obtained using other 22 Ne+α rates from the literature. We observe an impact on the s-process abundances up to a factor of three for intermediate-mass AGB stars and up to a factor of ten for massive stars. Additionally, states in 25 Mg at E x < 7.5 MeV are identified via the 22 Ne( 6 Li,t) 25 Mg reaction for the first time. We present the ( 6 Li, t) spectroscopic factors of these states and note similarities to the (d,p) reaction in terms of reaction selectivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Nuclear Computational Low Energy Initiative (NUCLEI)

The NUCLEI project, as defined by the scope of work, developed, implemented and run codes for large-scale computations of many topics in low-energy nuclear physics. Physics studied include the properties of nuclei and nuclear decays, nuclear structure and reactions, and the properties of nuclear matter. The computational techniques used include Quantum Monte Carlo, Configuration Interaction, Coupled Cluster, and Density Functional methods. The research program emphasized areas of high interest to current and possible future DOE nuclear physics facilities, including ATLAS and FRIB (nuclear structure and reactions, and nuclear astrophysics), TJNAF (neutron distributions in nuclei, few body systems, and electroweak processes), NIF (thermonuclear reactions), MAJORANA and FNPB (neutrinoless double-beta decay and physics beyond the Standard Model), and LANSCE (fission studies).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Optical control of ultrafast structural dynamics in a fluorescent protein

The photoisomerization reaction of a fluorescent protein chromophore occurs on the ultrafast timescale. The structural dynamics that result from femtosecond optical excitation have contributions from vibrational and electronic processes and from reaction dynamics that involve the crossing through a conical intersection. The creation and progression of the ultrafast structural dynamics strongly depends on optical and molecular parameters. When using X-ray crystallography as a probe of ultrafast dynamics, the origin of the observed nuclear motions is not known. Now, high-resolution pump–probe X-ray crystallography reveals complex sub-ångström, ultrafast motions and hydrogen-bonding rearrangements in the active site of a fluorescent protein. However, we demonstrate that the measured motions are not part of the photoisomerization reaction but instead arise from impulsively driven coherent vibrational processes in the electronic ground state. A coherent-control experiment using a two-colour and two-pulse optical excitation strongly amplifies the X-ray crystallographic difference density, while it fully depletes the photoisomerization process. A coherent control mechanism was tested and confirmed the wave packets assignment.

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

Energetics of oxidation and formation of uranium mononitride

Uranium mononitride (UN) is an advanced nuclear fuel currently being considered for use in several generation IV fast and thermal neutron spectrum core designs, with additional applications to thermal and electric nuclear propulsion reactors. Here, to better understand the thermal behavior and thermodynamic stability of UN, we investigated the bulk thermal oxidation process and thermochemical reactions, including the enthalpy of oxidation and standard enthalpy of formation, by conducting thermalgravimetric analysis – differential scanning calorimetry coupled with mass spectrometry (TGA-DSC-MS), and high temperature transposed temperature drop and oxide melt drop solution calorimetry. The bulk oxidation of UN (containing a small amount of α-UN 1.5+x ) in air was found to follow a step-wise process characterized by consecutive oxidative reactions UN-UN 1.5+x -UO 2 → UO 2 -UO 3 —N k → UO 3 —N k → UO 3 → U 3 O 8 . TGA results support that the UO 2 – U 2 N 3+x passivating layer delays the onset of rapid bulk oxidation of UN in air up to 662 K. Synchrotron X-ray diffraction (XRD) and extended X-ray absorption fine structure (EXAFS) analyses were performed to characterize UN and its final oxidized product. The standard enthalpy of formation (ΔH° f ) of UN was determined to be –144.4 ± 5.9 kJ/mol·atom, in good agreement with previously determined values from Pt encapsulation and bomb calorimetric experiments. Lastly, a negative linear correlation between ΔH° f and the N/U molar ratio was established based on the thermochemical data obtained in this work and previously reported enthalpies of formations of β-UN 1.5-x and α-UN 1.5+x .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Interplay of Mechanochemistry and Material Processes in the Graphite to Diamond Phase Transformation

The manifestation of intramolecular strains in covalent systems is widely known to accelerate chemical reactions and open alternative reaction paths. This process is moderately well understood for isolated molecules and unimolecular processes. However, in condensed matter processes such as phase transformations, material properties and structure may influence typical mechanochemical effects. Therefore, we utilize steered molecular dynamics to induce out of plane strains in graphite and compress the system under a constant strain rate to induce phase transformation. We show that the out of plane strain allows phase transformations to initiate at small amounts of compressive strain. Yet, in contrast to typical mechanochemical results, the sum of compressive and out of plane work needed to form a diamond has a local minimum due to altered defect formation processes during phase transformation. Additionally, these altered processes slow the kinetics of the phase transformation, taking longer from initiation to total material transformation.

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

Bond Energies of UO + and UC + : Guided Ion Beam and Quantum Chemical Studies of the Reactions of Uranium Cation with O 2 and CO

Here, guided ion beam tandem mass spectrometry was used to examine the kinetic energy dependent reactions of U + with O 2 and CO. In the reaction of U + with O 2 , the UO + product is formed in a barrierless and exothermic process with a reaction efficiency at low energies of k/k col =1.1±0.2, but increases at higher collision energies. Formation of both UO + and UC + in the reaction of U + with CO is endothermic. 0 K bond dissociation energies (BDEs) of D 0 (U + -O)=7.88±0.09 eV and D 0 (U + -C)=4.03±0.13 eV were determined by analyzing the kinetic energy dependent cross sections in the latter endothermic reactions. These values are within experimental uncertainty of previously reported experimental values. Additionally, the electronic states of UO + and UC + and the potential energy surfaces for the reactions were explored by quantum chemical calculations. The former include a full Feller-Peterson-Dixon composite approach with correlation contributions up to CCSDT(Q) for UO and UO + , yielding D 0 (U-O)=7.82 eV and D 0 (U + -O)=7.99 eV, as well as more approximate CCSD(T) calculations where a semi-empirical model was used to estimate spin-orbit energy contributions, which are generally found to improve the agreement with experiment. Both experimental BDEs are observed to be close to those of their transition metal congeners, ScL + , YL + , and GdL + (L=O and C).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Equilibrium-gated pattern formation: How molecular dissociation thermodynamics drive emergent behavior in dissipative polymeric systems

Emergent patterns in biological systems arise through dissipative processes that balance reaction and transport phenomena, producing highly functional properties from self-regulating mechanisms. Synthetic fabrication, by contrast, often relies on user-controlled, multistep methods that lack the self-organizing capabilities of natural systems. Inspired by nature, we sought chemical systems that integrate strongly coupled reaction and transport phenomena, identifying frontal ring-opening metathesis polymerization (FROMP) as a method capable of creating diverse forms and functions through reactive processing. By employing discrete molecular initiators, FROMP allows precise control of key reaction steps—inhibition, initiation, and propagation. Using an integrated computational and experimental framework, we uncover how near-equilibrium inhibition dynamics, coupled with far-from-equilibrium reaction kinetics, drive pattern formation in frontally polymerized synthetic materials. We propose the concept of equilibrium-gated pattern formation, demonstrating how initiator chemistry can be tuned to achieve programmable macroscale properties. Our study reveals a surprising insight: Emergent behavior in FROMP systems arises from the inhibition-dominated regime of resin composition, expanding prior observations that such behavior is confined to a narrow compositional space near the boundary between front quenching and uniform front propagation. We identify a broader compositional window, far from the quenching regime, where emergent behavior reliably manifests. This expanded design space significantly enhances the operational flexibility of reactive systems and their capacity for self-organization. Furthermore, these insights provide a roadmap for designing bioinspired materials with self-organizing capabilities, unlocking possibilities in synthetic manufacturing.

Architected Polymers↗
DOE OSTI2021

A New Modeling Framework for Multi-Scale Simulation of Hydraulic Fracturing and Production from Unconventional Reservoirs

This paper describes a new modeling framework for microscopic to reservoir-scale simulations of hydraulic fracturing and production. The approach builds upon a fusion of two existing high-performance simulators for reservoir-scale behavior: the GEOS code for hydromechanical evolution during stimulation and the TOUGH+ code for multi-phase flow during production. The reservoir-scale simulations are informed by experimental and modeling studies at the laboratory scale to incorporate important micro-scale mechanical processes and chemical reactions occurring within the fractures, the shale matrix, and at the fracture-fluid interfaces. These processes include, among others, changes in stimulated fracture permeability as a result of proppant behavior rearrangement or embedment, or mineral scale precipitation within pores and microfractures, at µm to cm scales. In our new modeling framework, such micro-scale testing and modeling provides upscaled hydromechanical parameters for the reservoir scale models. We are currently testing the new modeling framework using field data and core samples from the Hydraulic Fracturing Field Test (HFTS), a recent field-based joint research experiment with intense monitoring of hydraulic fracturing and shale production in the Wolfcamp Formation in the Permian Basin (USA). Below, we present our approach coupling the reservoir simulators GEOS and TOUGH+ informed by upscaled parameters from micro-scale experiments and modeling. We provide a brief overview of the HFTS and the available field data, and then discuss the ongoing application of our new workflow to the HFTS data set.

58 GEOSCIENCES↗
DOE OSTI2025

Accelerating Instanton Theory with the Line Integral Nudged Elastic Band Method and Gaussian Process Regression

Quantum tunneling plays a fundamental role in many chemical reactions, particularly proton transfer processes. Ring polymer instanton theory offers a practical framework for computing tunneling rates in complex molecular systems. However, applying the ring polymer instanton method with a potential energy surface generated on-the-fly using electronic structure calculations can be computationally demanding. Here, in this work, we present a new efficient implementation of the ring polymer instanton method by combining the Line Integral Nudged Elastic Band (LI-NEB) approach with Gaussian Process Regression (GPR). We benchmarked this method on prototypical ground-state proton transfer systems, including the benchmark gas-phase hydrogen abstraction reaction H + CH 4 → H 2 + CH 3 , malonaldehyde, and Z-3-amino-propenal (aminopropenal). Our results show that this approach is an order of magnitude faster than traditional instanton algorithms while maintaining excellent agreement with their tunneling rates. This development opens the door to studying proton transfer in larger systems with improved efficiency.

chemical physics↗