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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
NASA NTRS1985

Transport Processes in Solution Crystal Growth

The objective of this effort is to conduct fundamental research in reduced gravity on transport processes occurring during solution crystal growth. Experimental techniques will be developed to monitor and control key parameters at the interface between a growing crystal and the solution from which it grows. Techniques developed will lead to an in-space experiment in the Shuttle. The focus will be on non-incursive ground-based laboratory measurements of model systems and the definition of requirements for space experimentation. Initially, aqueous solutions will be used for easier control and instrumentation. Model systems with imposed steady flows and simplified boundary conditions will be studied for characterization. Various nonincursive measurement techniques are being investigated for proper applications in a newly built laboratory capable of flow visualization, laser Doppler velocimetry, Schlieren photography, specklegram, holographic interferometry, and Raman spectroscopy.

Chai, A. T.↗
DOE OSTI2024

Observation of a promethium complex in solution

Lanthanide rare-earth metals are ubiquitous in modern technologies, but we know little about chemistry of the 61st element, promethium (Pm), a lanthanide that is highly radioactive and inaccessible. Despite its importance, Pm has been conspicuously absent from the experimental studies of lanthanides, impeding our full comprehension of the so-called lanthanide contraction phenomenon: a fundamental aspect of the periodic table that is quoted in general chemistry textbooks. Here we demonstrate a stable chelation of the 147 Pm radionuclide (half-life of 2.62 years) in aqueous solution by the newly synthesized organic diglycolamide ligand. The resulting homoleptic Pm III complex is studied using synchrotron X-ray absorption spectroscopy and quantum chemical calculations to establish the coordination structure and a bond distance of promethium. These fundamental insights allow a complete structural investigation of a full set of isostructural lanthanide complexes, ultimately capturing the lanthanide contraction in solution solely on the basis of experimental observations. Our results show accelerated shortening of bonds at the beginning of the lanthanide series, which can be correlated to the separation trends shown by diglycolamides. The characterization of the radioactive Pm III complex in an aqueous environment deepens our understanding of intra-lanthanide behaviour and the chemistry and separation of the f-block elements.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
NASA NTRS2005

Thermodynamic Models for Aqueous Alteration Coupled with Volume and Pressure Changes in Asteroids

All major classes of chondrites show signs of alteration on their parent bodies (asteroids). The prevalence of oxidation and hydration in alteration pathways implies that water was the major reactant. Sublimation and melting of water ice, generation of gases, formation of aqueous solutions, alteration of primary minerals and glasses and formation of secondary solids in interior parts of asteroids was likely to be driven by heat from the radioactive decay of short-lived radionuclides. Progress of alteration reactions should have affected masses and volumes of solids, and aqueous and gas phases. In turn, pressure evolution should have been controlled by changes in volumes and temperatures, escape processes, and production/ consumption of gases.

Mironenko, M. V.↗
NASA NTRS2017

Spontaneous Ignition of Hydrothermal Flames in Supercritical Ethanol Water Solutions

Results are reported from recent tests where hydrothermal flames spontaneously ignited in a Supercritical Water Oxidation (SCWO) Test Cell. Hydrothermal flames are generally categorized as flames that occur when appropriate concentrations of fuel and oxidizer are present in supercritical water (SCW); i.e., water at conditions above its critical point (218 atm and 374 C). A co-flow injector was used to inject fuel, comprising an aqueous solution of 30-vol to 50-vol ethanol, and air into a reactor held at constant pressure and filled with supercritical water at approximately 240 atm and 425 C. Hydrothermal flames auto-ignited and quickly stabilized as either laminar or turbulent diffusion flames, depending on the injection velocities and test cell conditions. Two orthogonal views, one of which provided a backlit shadowgraphic image, provided visual observations. Optical emission measurements of the steady state flame were made over a spectral range spanning the ultraviolet (UV) to the near infrared (NIR) using a high-resolution, high-dynamic-range spectrometer. Depending on the fuel air flow ratios varying degrees of sooting were observed and are qualitatively compared using light absorption comparisons from backlit images.

hydrothermal flame↗
DOE OSTI2025

pH-SWITCHABLE DYNAMIC BINARY COMPLEXES AS VISCOSITY MODIFYING AGENTS

The study of supramolecular structures has been gaining a lot of momentum in recent years due to their potential application in several interesting areas such as medicine, catalysis, energy, oil and gas, etc. Hydraulic fracturing is one area where the ongoing demand for novel viscosity modifiers has prompted researchers to explore various facets of chemistry. In this study, a dynamic binary complex (DBC) solution is presented, with the potential to be useful in the hydraulic fracturing domain. It has a supramolecular structure that is formed by the self-assembly of oleic acid and diethylenetriamine into an elongated network under alkaline conditions. With less than 2 wt% of constituents in aqueous solution, a viscous gel that exhibits high viscosities even under shear was formed. It was sensitive to pH and salinity, and its zero-shear viscosity could be tuned by a factor of ~280 by changing the pH. Furthermore, its viscous properties were pronounced in the presence of salt. Sand settling tests revealed its potential to hold up sand particles for extended periods of time, longer than 24 hours. In conclusion, this DBC solution system has potential to be utilized as a smart pH-switchable hydraulic fracturing fluid that can be prepared using seawater.

02 PETROLEUM↗
NASA NTRS1991

Cell separations and the demixing of aqueous two phase polymer solutions in microgravity

Partition in phase separated aqueous polymer solutions is a cell separation procedure thought to be adversely influenced by gravity. In preparation for performing cell partitioning experiments in space, and to provide general information concerning the demixing of immiscible liquids in low gravity, a series of phase separated aqueous polymer solutions have been flown on two shuttle flights. Fluorocarbon oil and water emulsions were also flown on the second flight. The aqueous polymer emulsions, which in one g demix largely by sedimentation and convection due to the density differences between the phases, demixed more slowly than on the ground and the final disposition of the phases was determined by the wetting of the container wall by the phases. The demixing behavior and kinetics were influenced by the phase volume ratio, physical properties of the systems and chamber wall interaction. The average domain size increased linearly with time as the systems demixed.

Brooks, Donald E.↗
DOE OSTI2025

Determination of Intermolecular Distances in Dilute Solutions of Macroions and Their Direct Correlations with Self-Assembly and Macrophase Transitions

Here, this work demonstrates new attempts to determine the intermolecular distances between charged macroionic solutes in their dilute solutions, which regulate the solute’s microphase (self-assembly) and macrophase transitions. Small-angle X-ray scattering (SAXS) and analytical ultracentrifuge (AUC) techniques were applied to determine the intermolecular distances for the 2.42 nm-sized, spherical uranyl peroxide molecular cluster {U 60 } in their self-assembled states in dilute aqueous solution and concentrated phases, respectively. The counterion-mediated attraction among {U 60 } leads to characteristic, inter-{U 60 } distances in solutions, which increase gradually with decreasing the strength of introduced counterions (e.g., lower valency). The gradual increment of inter-{U 60 } distance demonstrates a nice correlation with the macroscopic phase transitions of {U 60 }, from single crystals to concentrated fluids containing rigid 2-D sheets, then to dilute solutions containing a small amount of standalone, floating 2-D sheets of {U 60 }, and finally to dilute solutions containing a limited amount of self-assembled single-layered, spherical blackberry structures of different sizes from the bending of more flexible 2-D sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling bicarbonate formation in an alkaline solution with multi-level quantum mechanics/molecular dynamics simulations

Understanding carbonate speciation and how it may be modulated is essential for the advancement of carbon dioxide (CO 2 ) capture and storage technologies, which often rely on the transformation of CO 2 into carbonate, e.g. via the formation of carbonate minerals. To date, few atomic-level, quantum-mechanics-based simulations have been carried out to characterize how carbonic acid (H 2 CO 3 ) and bicarbonate ($HCO^{-}_{3}$) form in aqueous solution, and how pH affects this process. Recently, Martirez and Carter utilized rare-event sampling density functional theory molecular dynamics simulations in combination with multi-level embedded correlated wavefunction theory, thus accounting for both solvent dynamics and electron correlation accurately, to elucidate the mechanism of H 2 CO 3 formation in neutral solution (J. Am. Chem. Soc., 145, 12561, 2023). Here, we perform a complementary simulation using the same method to map out the energetics of $HCO^{-}_{3}$ formation from dissolved CO 2 in basic solution. We find that, as in H 2 CO 3 formation, including water dynamics is important to obtain an accurate prediction of the energetics for the aforementioned reaction. Furthermore, only with MD did we identify the correct pathway for the reaction, in which water – not hydroxide – acts as the initial nucleophile and only at the transition state does it lose a proton.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity)

ASU’s DAC polymer-enhanced cyanobacterial bioproductivity (AUDACity) project aims to demonstrate a novel, scalable method for removing carbon dioxide (CO 2 ) directly from ambient air and delivering it to cyanobacterial cultures to produce commodity biofuel, mid-value protein for supplements, and high value phycocyanin (PC), a natural blue colorant (Figure A). This approach uses low-cost, reusable anion exchange polymers embedded in modular mesh packets, which capture CO 2 during drying cycles when exposed to ambient air, and release concentrated CO 2 into aqueous cultivation systems. The project addresses a critical challenge in energy research needed for developing sustainable, economically viable methods of Direct Air Capture (DAC) that can be integrated with bio-based systems for fuel and chemical production. AUDACity contributes to scientific understanding by integrating materials chemistry, cyanobacterial biology, and system engineering to create a distributed CO 2 delivery platform. Key insights have emerged around the design of biocompatible sorbents, optimization of CO 2 capture-release cycles, and durability of packet-based delivery systems under outdoor conditions. Notably, the team has synthesized and tested a range of polymer sorbents, identified mechanisms of material degradation and fouling, and advanced both lab- and pilot-scale cultivation systems to evaluate performance. From a technical and economic standpoint, AUDACity shows promise for achieving cost-effective CO 2 capture and delivery into aqueous media and biofuel production. Preliminary techno-economic analysis (TEA) indicates that the DAC system based on current performance can reach $\$$680/tonne CO 2 delivered into aqueous solution; with reasonable improvements to sorbent lifetime, sorbent capacity, reducing water uptake the approach could reach $\$$66/tonne by avoiding the need for energy-intensive sorbent regeneration and CO 2 compression, making it more feasible for decentralized deployment. With these costs for CO 2 and by extracting and selling high-value PC ($\$$50/kg) and mid-value protein supplement ($\$$6/kg), the remaining biomass can be hydrothermally treated into biofuel for $\$$2.50/gallon, and would support a small first-of-a-kind biorefinery capable of producing 500 barrels per day of biofuel. The project offers meaningful public benefits by advancing carbon removal technologies that are low-energy, modular, and adaptable to non-arable land and brackish water use. It aligns with national goals to develop advanced biotechnology and supports future pathways for bio-based fuels and products. By enabling direct coupling of CO 2 transfer into aqueous medium and biological carbon utilization, AUDACity lays the groundwork for effective algae cultivation without wasteful CO 2 delivery and is a promising and innovative solution for low-carbon fuel and bioproduct generation contributing to a vigorous bioeconomy.

09 BIOMASS FUELS↗
NASA NTRS1995

Optical diagnostics of solution crystal growth

Solution crystal growth monitoring of LAP/TGS crystals by various optical diagnostics systems, such as conventional and Mach-Zehnder (M-Z) interferometers, optical heterodyne technique, and ellipsometry, is under development. The study of the dynamics of the crystal growth process requires a detailed knowledge of crystal growth rate and the concentration gradient near growing crystals in aqueous solution. Crystal growth rate can be measured using conventional interferometry. Laser beam reflections from the crystal front as well as the back surface interfere with each other, and the fringe shift due to the growing crystal yields information about the growth rate. Our preliminary results indicate a growth rate of 6 A/sec for LAP crystals grown from solution. Single wavelength M-Z interferometry is in use to calculate the concentration gradient near the crystal. Preliminary investigation is in progress using an M-Z interferometer with 2 cm beam diameter to cover the front region of the growing crystal. In the optical heterodyne technique, phase difference between two rf signals (250 KHZ) is measured of which one is a reference signal, and the other growth signal, whose phase changes due to a change in path length as the material grows. From the phase difference the growth rate can also be calculated. Our preliminary results indicate a growth rate of 1.5 A/sec. the seed and solution temperatures were 26.46 C and 27.92 C respectively, and the solution was saturated at 29.0 C. an ellipsometer to measure the growth rate and interface layer is on order from JOBIN YVON, France. All these systems are arranged in such a manner that measurements can be made either sequentially or simultaneously. These techniques will be adapted for flight experiment.

Kim, Yongkee↗
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↗
NASA NTRS1995

Aggregation-Enhanced Raman Scattering by a Water-Soluble Porphyrin

Much interest in our laboratory has focused on aggregation of organic compounds, particularly cyanine dyes and porphyrins. For this discussion we have applied absorption and Raman scattering spectroscopies to characterize aggregated TSPP (tetrakis-(p-sulfonatophynyl) porphyrin) in aqueous solution. Based on concentration, pH and ionic strength dependence of TSPP absorption, we deduce that aggregation evolves through the formation of TSPP diacid and that the diacid is the repeating unit in the aggregate. The Raman bands of TSPP in strongly acidic solution lead us further to conclude that vibrations of adjacent molecules are perturbed in a fashion that is consistent with the pyrrolic ring in the porphinato macrocycle being ruffled, and that two aggregate arrangements occur: specifically J- and H-type aggregates. Furthermore, aggregation enhancement is advanced as a viable mechanism to explain enhanced Raman Scattering for homogeneous aqueous phase TSPP, where the surface-enhancement mechanism is not applicable.

Akins, Daniel L.↗
NASA NTRS1991

Use of NH4Cl-H2O Analogue Castings to Model Aspects of Continuous Casting: Asymmetry in Inclined Moulds - Part 1

Crystallisation of NH4Cl from aqueous solutions has been used to examine grain formation in a configuration similar to that existing in the curved mould of a continuous, steel casting machine. The observations show how falling equiaxed crystals accumulate at the lower (outer) columnar front earlier than at the upper (inner) front and, thus, lead to an asymmetric grain structure. The usefulness of the aqueous system as a realistic model for steel casting is discussed in terms of relative temperature profiles, materials properties, and observed columnar and eutectic growth rates.

Jang, J.↗
DOE OSTI2024

Multinuclear PFGSTE NMR description of 39 K, 23 Na, 7 Li, and 1 H specific activation energies governing diffusion in alkali nitrite solutions

While pulsed field gradient stimulated echo nuclear magnetic resonance (PFGSTE NMR) spectroscopy has found widespread use in the quantification of self-diffusivity for many NMR-active nuclei, extending this technique to uncommon nuclei with unfavorable NMR properties remains an active area of research. Potassium-39 ( 39 K) is an archetypical NMR nucleus exhibiting an unfavorable gyromagnetic ratio combined with a very low Larmor frequency. Despite these unfavorable properties, this work demonstrates that 39 K PFGSTE NMR experiments are possible in aqueous solutions of concentrated potassium nitrite. Further, analysis of the results indicates that 39 K NMR diffusometry is feasible when the nuclei exhibit spin–lattice and spin–spin relaxation coefficients on the order of 60–100 ms and 50–100 ms, respectively. The diffusivity of 39 K followed Arrhenius behavior, and comparative 23 Na, 7 Li, and 1 H PFGSTE NMR studies of equimolal sodium nitrite and lithium nitrite solutions led to correlations between the enthalpy of hydration with the activation energy governing self-diffusion of the cations and also of water. Realizing the feasibility of 39 K PFGSTE NMR spectroscopy has a widespread impact across energy sciences because potassium is a common alkali element in energy storage materials and other applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1977

Hydrogen quantum yields in the 360 nm photolysis of Eu/2+/ solutions and their relationship to photochemical fuel formation

Water decomposition by a cyclic photoredox process is discussed in general terms. Thermodynamics determines the wavelength of the charge-transfer band corresponding to electron transfer to or from water of hydration of a cation. These relationships indicate that it is unlikely that a photoreduction reaction resulting in water decomposition will occur in the sea-level solar range of wavelengths. Such is not the case for photooxidation, and an example is known: the photolysis of Eu(2+) in aqueous solution. Hydrogen quantum yields have been determined for this reaction. They are sufficiently high (about 0.3) as to offer encourangement for the further exploration of photoredox reactions as a means of solar energy conversion.

Ryason, P. R.↗
DOE OSTI2024

Elucidation of Design Criteria for V‐based Redox Mediators: Structure‐Function Relationships that Dictate Rates of Heterogeneous Electron Transfer

Redox mediators are attractive solutions for addressing the stringent kinetic stipulations required for efficient energy conversion processes. In this work, we compare the electrochemical properties of four vanadium complexes, namely [V(acac) 3 ], [V 6 O 7 (OMe) 12 ], [ n Bu 4 N] 3 [V 6 O 13 (TRIS NO2 ) 2 ], and [ n Bu 4 N] 5 [V 18 O 46 (NO 3 )] in non-aqueous solutions on glassy carbon electrodes. The goal of this study is to investigate the electron transfer kinetics and diffusivity of these compounds under identical experimental conditions to develop an understanding of structure-function relationships that dictate the physicochemical properties of vanadium oxide assemblies. Complex selection was dictated by two criteria – (1) nuclearity of the transition metal complexes (2) distribution of electron density in the native electronic configuration. In conclusion, our analyses establish that electronic communication between metal centers significantly impacts charge transfer kinetics of these vanadium-based compounds.

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

Investigating the quaternary structure of a homomultimeric catechol 1,2-dioxygenase: An integrative structural biology study

The structural analysis of catechol 1,2 dioxygenase from Stutzerimonas frequens GOM2, SfC12DO, was conducted using various structural techniques. SEC-SAXS experiments revealed that SfC12DO, after lyophilization and reconstitution processes, can form multiple enzymatically active oligomers, including dimers, tetramers, and octamers. These findings differ from previous studies, which reported active dimers in homologous counterparts with available crystallographic structures, or trimers observed exclusively in solution for SfC12DO and its homologous isoA C12DO from Acinetobacter radioresistens under low ionic strength conditions. In some cases, tetramers were also reported, such as for the Rodococcus erythropolis C12DO. The combined results of Small-Angle X-ray Scattering, Dynamic Light Scattering, and Transmission Electron Microscopy experiments provided additional insights into these active oligomers’ shape and molecular organization in an aqueous solution. These results highlight the oligomeric structural plasticity of SfC12DO, proving that it can exist in different oligomeric forms depending on the physicochemical characteristics of the solutions in which the experiments were performed. Remarkably, regardless of its oligomeric state, SfC12DO maintains its enzymatic activity even after prior lyophilization. All these characteristics make SfC12DO a putative candidate for bioremediation applications in polluted soils or waters.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations

Here, solutions and minerals containing sulfate (SO 4 2- ), and Ca 2+ and Mg 2+ cations, are ubiquitous throughout the lithosphere and are significant components of seawater, thus presenting a prototypical system for the study of strong electrolytes and crystal nucleation mechanisms. However, despite their relative abundance, key questions remain unanswered about the most fundamental atomic-level steps of their mineralization pathways and aqueous dynamics. Here, we carry out enhanced sampling multi-level molecular dynamics (MD) embedded correlated wavefunction theory simulations to elucidate ion-pairing mechanisms for Mg–SO 4 and Ca–SO 4 in concentrated aqueous solution, accurately capturing effects arising from both structural dynamics and electron exchange–correlation. We predict contact-ion-pair formation to be barrierless and highly exoergic for Ca–SO 4 , in agreement with its minimal solubility, whereas for Mg–SO 4 , solvent-shared and contact ion pairs have similar free energies, qualitatively consistent with its higher solubility. Finally, we demonstrate that brief high-temperature pre-equilibration may be utilized to accelerate convergence of free energies in blue-moon-ensemble enhanced-sampling MD.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗