Search NASA⌕ Search

SEARCH · Search NASA

Results for “Chemical Engineering”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Nanosecond Structure of Radical Pair Intermediates from High-Frequency Quantum Oscillations: Insight into the Q A •– to Q B Electron Transfer Step in Purple Bacterial Photosynthesis

We demonstrate the validity of our approach to deduce, from the anisotropy of quantum oscillations, the geometry of short-lived radical pair intermediates in photosynthesis. A global fit of a two-dimensional W-band (94 GHz) electron paramagnetic resonance (EPR) experiment provides the same global minimum values for the geometry of the A-side radical pair P 700 •+ A 1A •− in photosystem I (PSI) as observed in a previous Q-band (34 GHz) EPR study, yet with a significantly increased convergence rate of 62%. This demonstrates that the global fit yields the correct radical pair geometry even at Q-band frequencies. With this information, we revisit our previous Q-band study of the cofactor arrangement of P 865 •+ Q A •− , the stabilized charge-separated state in purple bacterial reaction centers (RCs). Analysis of calculated two-dimensional data sets of P 865 •+ Q A •− reveals that the quantum oscillation technique is unaffected by a mirror ambiguity in disordered solids and thus can provide unambiguous solutions for all five Euler angles of the radical pair geometry. This enables us to elucidate the Q A •− to Q B electron transfer step in purple bacterial photosynthesis, the subject of controversial discussions for more than 25 years. Our results show that this electron transfer step involves a gating mechanism requiring a 60° rotation of the headgroup of Q A •− in its binding pocket.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2014

RL10 Engine Ability to Transition from Atlas to Shuttle/Centaur Program

A key launch vehicle design feature is the ability to take advantage of new technologies while minimizing expensive and time consuming development and test programs. With successful space launch experiences and the unique features of both the National Aeronautics and Space Administration (NASA) Space Transportation System (Space Shuttle) and Atlas/Centaur programs, it became attractive to leverage these capabilities. The Shuttle/Centaur Program was created to transition the existing Centaur vehicle to be launched from the Space Shuttle cargo bay. This provided the ability to launch heaver and larger payloads, and take advantage of new unique launch operational capabilities. A successful Shuttle/Centaur Program required the Centaur main propulsion system to quickly accommodate the new operating conditions for two new Shuttle/Centaur configurations and evolve to function in the human Space Shuttle environment. This paper describes the transition of the Atlas/Centaur RL10 engine to the Shuttle/Centaur configurations; shows the unique versatility and capability of the engine; and highlights the importance of ground testing. Propulsion testing outcomes emphasize the value added benefits of testing heritage hardware and the significant impact to existing and future programs.

Propulsion Testing↗
NASA NTRS1986

The effects of space radiation on a chemically modified graphite-epoxy composite material

The effects of the space environment on the engineering properties and chemistry of a chemically modified T300/934 graphite-epoxy composite system are characterized. The material was subjected to 1.0 x 10 to the 10th power rads of 1.0 MeV electron irradiation under vacuum to simulate 30 years in geosynchronous earth orbit. Monotonic tension tests were performed at room temperature (75 F/24 C) and elevated temperature (250 F/121 C) on 4-ply unidirectional laminates. From these tests, inplane engineering and strength properties (E sub 1, E sub 2, Nu sub 12, G sub 12, X sub T, Y sub T) were determined. Cyclic tests were also performed to characterize energy dissipation changes due to irradiation and elevated temperature. Large diameter graphite fibers were tested to determine the effects of radiation on their stiffness and strength. No significant changes were observed. Dynamic-mechanical analysis demonstrated that the glass transition temperature was reduced by 50 F(28 C) after irradiation. Thermomechanical analysis showed the occurrence of volatile products generated upon heating of the irradiated material. The chemical modification of the epoxy did not aid in producing a material which was more radiation resistant than the standard T300/934 graphite-epoxy system. Irradiation was found to cause crosslinking and chain scission in the polymer. The latter produced low molecular weight products which plasticize the material at elevated temperatures and cause apparent material stiffening at low stresses at room temperature.

Reed, S. M.↗
DOE OSTI2022

Engineered disorder in CO 2 photocatalysis

Light harvesting, separation of charge carriers, and surface reactions are three fundamental steps that are essential for an efficient photocatalyst. Here we show that these steps in the TiO 2 can be boosted simultaneously by disorder engineering. A solid-state reduction reaction between sodium and TiO 2 forms a core-shell c-TiO 2 @a-TiO 2-x (OH) y heterostructure, comprised of HO-Ti-[O]-Ti surface frustrated Lewis pairs (SFLPs) embedded in an amorphous shell surrounding a crystalline core, which enables a new genre of chemical reactivity. Specifically, these SFLPs heterolytically dissociate dihydrogen at room temperature to form charge-balancing protonated hydroxyl groups and hydrides at unsaturated titanium surface sites, which display high reactivity towards CO 2 reduction. This crystalline-amorphous heterostructure also boosts light absorption, charge carrier separation and transfer to SFLPs, while prolonged carrier lifetimes and photothermal heat generation further enhance reactivity. The collective results of this study motivate a general approach for catalytically generating sustainable chemicals and fuels through engineered disorder in heterogeneous CO 2 photocatalysts.

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

Data for Metabolic Engineering of β-Oxidation to Leverage Thioesterases for Production of 2-Heptanone, 2-Nonanone, and 2-Undecanone

Medium-chain length methyl ketones are potential blending fuels due to their cetane numbers and low melting temperatures. Biomanufacturing offers the potential to produce these molecules from renewable resources such as lignocellulosic biomass. In this work, we designed and tested metabolic pathways in Escherichia coli to specifically produce 2-heptanone, 2-nonanone and 2-undecanone. We achieved substantial production of each ketone by introducing chain-length specific acyl-ACP thioesterases, blocking the β-oxidation cycle at an advantageous reaction, and introducing active β-ketoacyl-CoA thioesterases. Using a bioprospecting approach, we identified 15 homologs of E. coli β-ketoacyl-CoA thioesterase (FadM) and evaluated the in vivo activity of each against various chain length substrates. The FadM variant from Providencia sneebia produced the most 2-heptanone, 2-nonanone, and 2-undecanone, suggesting it has the highest activity on the corresponding β-ketoacyl-CoA substrates. We tested enzyme variants, including acyl-CoA oxidases, thiolases, and bi-functional 3-hydroxyacyl-CoA dehydratases to maximize conversion of fatty acids to β-keto acyl-CoAs for 2-heptanone, 2-nonanone, and 2-undecanone production. In order to address the issue of product loss during fermentation, we applied a 20% (v/v) dodecane layer in the bioreactor and built an external water cooling condenser connecting to the bioreactor heat-transferring condenser coupling to the condenser. Using these modifications, we were able to generate up to 4.4 g/L total medium-chain length methyl ketones.

Metabolic Engineering↗
DOE OSTI2023

The effect of chemical functional groups on the octane sensitivity of fuel blends for spark-ignited and multimode engines

We report the octane sensitivity of fuel blends containing blendstocks of diverse chemical functionalities blended in concentrations up to 20% by volume into BOBs (Blendstocks for Oxygenate Blending). This study focuses on the blendstocks containing functional groups which lack reliable octane number data. The effects on octane sensitivity of blends of cyclopropanes, alkyl carbonates, oxiranes, alcohols, ketones, esters, nitrogen-containing compounds, cyclic and olefinic hydrocarbons, multifunctional materials containing combinations of these functionalities, and the co-blends of the blendstocks with ethanol in a BOB have been evaluated. Octane sensitivity of the blends containing functional groups that haven’t been evaluated before are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Prefreshman and Cooperative Education Program

Of the 93 students enrolled in the PREFACE program over its four-year history, 70 are still in engineering school. Tables show profiles of student placement and participation from 1973 to 1977 (first semester completed). During the 1977 summer, 10 students were placed at NASA Goddard, 8 at DOE-Brookhaven, and 2 at American Can. Eleven students with less high school math preparation remained on campus for formal precalculus classes. Majors of the students in the program include civil, chemical, electrical, and mechanical engineering. Student satisfaction with their training experiences is summarized.

Source record↗
DOE OSTI2026

Data for An End-to-End Pipeline for Succinic Acid Production at an Industrially Relevant Scale Using Issatchenkia orientalis

Microbial production of succinic acid (SA) at an industrially relevant scale has been hindered by high downstream processing costs arising from neutral pH fermentation for over three decades. Here, we metabolically engineer the acid-tolerant yeast Issatchenkia orientalis for SA production, attaining the highest titers in sugar-based media at low pH (pH 3) in fed-batch fermentations, i.e. 109.5 g/L in minimal medium and 104.6 g/L in sugarcane juice medium. We further perform batch fermentation using sugarcane juice medium in a pilot-scale fermenter (300×) and achieve 63.1 g/L of SA, which can be directly crystallized with a yield of 64.0%. Finally, we simulate an end-to-end low-pH SA production pipeline, and techno-economic analysis and life cycle assessment indicate our process is financially viable and can reduce greenhouse gas emissions by 34–90% relative to fossil-based production processes. We expect I. orientalis can serve as a general industrial platform for production of organic acids.

Metabolomics↗
NASA NTRS1980

Advanced solar thermal receiver technology

Development of advanced receiver technology for solar thermal receivers designed for electric power generation or for industrial applications, such as fuels and chemical production or industrial process heat, is described. The development of this technology is focused on receivers that operate from 1000 F to 3000 F and above. Development strategy is mapped in terms of application requirements, and the related system and technical requirements. Receiver performance requirements and current development efforts are covered for five classes of receiver applications: high temperature, advanced Brayton, Stirling, and Rankine cycle engines, and fuels and chemicals.

Kudirka, A. A.↗
DOE OSTI2025

Sequential Infiltration Synthesis of Cadmium Sulfide Discrete Atom Clusters

Abstract Exposure of soft material templates to alternating volatile chemical precursors can produce inorganic deposition within the permeable template (e.g. a polymer thin film) in a process akin to atomic layer deposition (ALD). While such sequential infiltration synthesis (SIS) processes have now been demonstrated for many metal oxides, we report an SIS process for a transition metal sulfide – CdS. Gas phase dimethyl cadmium and hydrogen sulfide precursors infiltrated into poly(4‐vinylpyridine) thin films result in the 3D‐nucleation of clusters consistent with a cubane‐type Cd 4 S 4 core that are variably terminated with methyl, thiol and hydroxy capping ligands. First principles models and simulation of few‐atom Cd‐based clusters are consistent with electronic and vibrational spectroscopy and grazing‐incidence total X‐ray scattering measurements of 3D‐cluster‐arrays synthesized at 80 °C. The direct synthesis of few‐atom transition metal sulfide clusters within polymer thin films will provide a versatile new route to precision architectures for light‐absorbing materials including solar energy harvesting and conversion applications.

Jayaweera, Nuwanthaka P. [Material Science Divisio↗
DOE OSTI2023

Chemical-free production of multiple high-value bioproducts from metabolically engineered transgenic sugarcane ‘oilcane’ bagasse and their recovery using nanofiltration

Bioenergy crops have potential for being a sustainable and renewable feedstock for biofuels and various value- added bioproducts. The study utilizes recently developed transgenic sugarcane (‘oilcane’) bagasse for chemical- free coproduction of high-value bioproducts, i.e., furfurals, HMF, acetic acid, cellulosic sugars, and vegetative lipids. Hydrothermal pretreatment was optimized at 210°C for 5 min to coproduce 6.91%, 2.67%, 5.07%, 2.42% and 37.82% (w/w) furfurals, HMF, acetic acid, vegetative lipids, and cellulosic sugars, respectively from lignocellulosic biomass. Additionally, nanofiltration system in-series was successfully established to recover sugars, furfurals, HMF, and acetic acid from the pretreatment liquor. 1st nanofiltration with Duracid NF mem- brane rejected ~99% sugars. Concentrated sugars with significantly reduced inhibitory products were obtained in retentate for fermentation. 2nd nanofiltration with NF90 membrane used permeate of 1st nanofiltration as feed and rejected ~ 86% furfurals. Furthermore, the work demonstrates the feasibility of coproducing and recovering multiple biochemicals from lignocellulosic biomass.

09 BIOMASS FUELS↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2025

Explainable Synthesizability Prediction of Inorganic Crystal Polymorphs Using Large Language Models

Abstract We evaluate the ability of machine learning to predict whether a hypothetical crystal structure can be synthesized and explain those predictions to scientists. Fine‐tuned large language models (LLMs) trained on a human‐readable text description of the target crystal structure perform comparably to previous bespoke convolutional graph neural network methods, but better prediction quality can be achieved by training a positive‐unlabeled learning model on a text‐embedding representation of the structure. An LLM‐based workflow can then be used to generate human‐readable explanations for the types of factors governing synthesizability, extract the underlying physical rules, and assess the veracity of those rules. These explanations can guide chemists in modifying or optimizing non‐synthesizable hypothetical structures to make them more feasible for materials design.

Kim, Seongmin [Department of Chemical and Biologic↗
DOE OSTI2024

Assessment of Long-Term Degradation of Adsorbents for Direct Air Capture by Ozonolysis

Porous adsorbents are a promising class of materials for the direct air capture of CO 2 (DAC). Practical implementation of adsorption-based DAC requires adsorbents that can be used for thousands of adsorption–desorption cycles without significant degradation. We examined the potential degradation of adsorbents by a mechanism that appears to have not been considered previously, namely, ozonolysis by trace levels of ozone from ambient air. We focused on amine-appended metal–organic frameworks, specifically amine-functionalized Mg 2 (dobpdc), as a representative DAC adsorbent. Estimates based on the number of amine sites in these adsorbents and the ozone concentration in air suggest that degradation by ozone may be relevant over thousands of adsorption–desorption cycles if reactions with adsorbed ozone are fast. We used density functional theory calculations to estimate reaction rates for amine groups and carbon–carbon double bonds in amine-functionalized Mg 2 (dobpdc).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗