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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

C-O Bond Dissociation and Induced Chemical Ionization Using High Energy (CO{sub 2}){sub n}{sup +} Gas Cluster Ion Beam

A gas cluster ion beam (GCIB) source, consisting of CO{sub 2} clusters and operating with kinetic energies of up to 60 keV, has been developed for the high resolution and high sensitivity imaging of intact biomolecules. The CO{sub 2} molecule is an excellent molecule to employ in a GCIB source due to its relative stability and improved focusing capabilities, especially when compared to the conventionally employed Ar cluster source. Here we report on experiments aimed to examine the behavior of CO{sub 2} clusters as they impact a surface under a variety of conditions. Clusters of (CO{sub 2}){sub n}{sup +} (n = 2000~10,000) with varying sizes and kinetic energies were employed to interrogate both an organic and inorganic surface. The results show that C-O bond dissociation did not occur when the energy per molecule is less than 5 eV/n, but that oxygen adducts were seen in increasing intensity as the energy is above 5 eV/n, particularly, drastic enhancement up to 100 times of oxygen adducts was observed on Au surface. For Irganox 1010, an organic surface, oxygen containing adducts were observed with moderate signal enhancement. Molecular dynamics computer simulations were employed to test the hypothesis that the C-O bond is broken at high values of eV/n. These calculations show that C-O bond dissociation occurs at eV/n values less than the C-O bond energy (8.3 eV) by interaction with surface topological features. In general, the experiments suggest that the projectiles containing oxygen can enhance the ionization efficiency of surface molecules via chemically induced processes, and that CO{sub 2} can be an effective cluster ion source for SIMS experiments. .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Unique Conductivity Behavior in Water-In-Salt Electrolytes Driven by Ion Clusters

Understanding and predicting ion transport in aqueous electrolytes are crucial for advanced energy storage and biophysics, and many emergent technologies yet remain elusive. Herein, we introduce a unified framework to quantitatively describe and predict electrolyte conductivity that shifts from conventional molar concentration-based metrics to a volume fraction-based approach. Through analyzing a variety of electrolyte solutions via this perspective, we observe a universal conductivity peak at a 37% volume fraction. Small-angle X-ray scattering (SAXS) and molecular dynamics (MD) simulations reveal that nanometer-scale ion clusters drive this general behavior. Moreover, key geometric features of the ion transport pathwayssuch as pore size, tortuosity, and connectivityfollow a consistent dependence with respect to the volume fraction, reinforcing the argument for the universal conductivity trend. This paradigm shift opens new avenues for designing high-performance electrolytes and provides transformative insights for advancing studies in many fields, wherein molecular aggregates dictate transport properties.

Nguyen, Huong T. D.↗
DOE OSTI2025

Ion Clusters Reveal the Sources, Impacts, and Drivers of Freshwater Salinization

Population growth, land use change, climate change, and natural resource extraction are driving the salinization of freshwater resources worldwide. Reversing these trends will require data-centric approaches that identify salt sources, environmental drivers, and ecosystem responses. In this study, we applied principal component analysis and hierarchical clustering to identify ion covariance patterns, or “ion clusters,” in Broad Run, an urban stream in the Mid-Atlantic United States. These clusters correspond to distinct hydrologic regimes and reveal specific salinization risks: (1) phosphorus pollution mobilized during summer storms (Cluster 1); (2) elevated concentrations of sulfate and bicarbonate during baseflow (Cluster 2), likely reflecting groundwater discharge; and (3) elevated specific conductance and sodium, chloride, and potassium ion concentrations during snowmelt and rain-on-snow events (Cluster 3), driven by deicer and anti-icer wash-off. These ion fingerprints offer a transferable framework for diagnosing salt sources, assessing ecological risk, and identifying management targets. Our findings underscore the need for next-generation stormwater infrastructure and smart growth policies to protect aquatic life in rapidly urbanizing watersheds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Self-interaction correction in water–ion clusters

We study the importance of self-interaction errors in density functional approximations for various water–ion clusters. We have employed the Fermi-Löwdin orbital self-interaction correction (FLOSIC) method in conjunction with LSDA, PBE, and SCAN to describe binding energies of hydrogen-bonded water–ion clusters, i.e., water–hydronium, water– hydroxide, water–halide, as well as non-hydrogen-bonded water–alkali clusters. In the hydrogen-bonded water–ion clusters, the building blocks are linked by hydrogen atoms, although the links are much stronger and longer-ranged than the normal hydrogen bonds between water molecules, because the monopole on the ion interacts with both permanent and induced dipoles on the water molecules. We find that self-interaction errors overbind the hydrogen-bonded water– ion clusters and that FLOSIC reduces the error and brings the binding energies into closer agreement with higher–level calculations. Here, the non-hydrogen-bonded water–alkali clusters are not significantly affected by self-interaction errors. Self-interaction corrected PBE predicts the lowest mean unsigned error in binding energies (≤ 50 meV/H 2 O) for hydrogen-bonded water–ion clusters. Self-interaction errors are also largely dependent on the cluster size, and FLOSIC does not accurately capture the subtle variation in all clusters, indicating the need for further refinement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1990

Nitrogen ion clusters in Triton's atmosphere

The nitrogen ion chemistry that controls Triton's ionospheric composition and may be responsible for the hazes detected by the Voyager spacecraft are discussed. In particular, it is shown that nitrogen cluster ion formation should readily occur in Triton's thin cold atmosphere. The very low temperatures of Triton's atmosphere imply that these clustered ions can nucleate into solid nitrogen particles, creating the extended visible hazes. A model based on the chemical kinetics of nitrogen ions predicts a dense ionosphere at 200-400 km, as detected by Voyager radio occultation measurements.

Delitsky, Mona L.↗
DOE OSTI2019

Finishing Surface Treatment of Potassium Titanyl Phosphate Single Crystals by Argon Cluster Ions

It is demonstrated that a argon cluster ion beam can be used for the finishing treatment of ultrasmooth surfaces (with initial root-mean-square roughness below 0.3 nm) of potassium titanyl phosphate single crystals. Analysis of the power spectral density function of surface roughness showed that cluster-ion irradiation leads to removal of residual chemical contaminations from the subsurface layer and produces additional smoothing of the crystal surface in a broad range of spatial frequencies (ν = 0.2–100 μm{sup –1}).

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1979

Bouncing ion clusters in the earth's magnetosphere

Mirroring clusters of ions have been observed by the UCSD auroral particles experiment on ATS 6. The dayside clusters are confined to the equatorial region, while the nightside events are low pitch angle and presumably associated with auroral processes. The bounce period of the clusters allows determination of the ion mass, and heavy ions have been observed.

Quinn, J. M.↗
DOE OSTI2022

Study of cluster ions produced from ToF-SIMS analysis of a U-6%Nb target

Cluster ions have been previously observed during time-of-flight secondary ion mass spectrometry (ToF-SIMS) analysis of metals and metal oxides. Furthermore, we have used ToF-SIMS to investigate cluster ions formed from the hydrocarbon-containing overlayer, the mixed U and Nb surface oxide, and underlying metal of a U-6 %Nb (U6Nb) target. In the overlayer, we observe U x O y + oxides and U-species likely containing hydrocarbons. In the surface oxide, we observe UO 2 +, U 2 O 2 +, U 3 O 5 +, and U 4 O 6 + as the most intense ions for each family of oxide ions containing x U atoms. Nb oxides for NbO 1-2 - were only observed in negative polarity. In contrast to the oxide, analysis of the underlying U6Nb alloy resulted in repeating units of U n +, U n (Nb)+, and U n (Nb 2 ) + ions for n = 3–11 as the highest intensity ions for each family of ions containing n U atoms. Nb n + clusters were not observed. U n +, U n (Nb)+, and U n (Nb 2 )+ clusters containing C- and O-species were observed and were likely produced from soluble C or O species or precipitates known to be present in U6Nb.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

In situ molecular imaging of ion clusters reveals the acid gas capture capacity and mechanism of water-lean ionic liquids

Water-lean solvents are a promising technology for capturing acid gases like carbon dioxide (CO 2 ). In situ liquid time-of-flight secondary ionization mass spectroscopy (ToF-SIMS) is used to study a representative solvent N-(2-ethoxyethyl)-3-morpholinopropan-1-amine (2-EEMPA) with different CO 2 loadings to reveal the complex solvent structure upon CO 2 capture. Characteristic peaks of 2-EEMPA, such as m/z – 215 C 11 H 23 N 2 O 2 – (deprotonated 2-EEMPA) and m/z + 217 C 11 H 25 N 2 O 2 + (protonated 2-EEMPA), are detected due to acid gas uptake. Also, solvent molecules and carboxylate ion pairs, such as m/z – 259 C 12 H 23 N 2 O 4 – [(deprotonated 2-EEMPA∙∙∙CO 2 )] and m/z + 261 C 12 H 25 N 2 O 4 + (protonated 2-EEMPA∙∙∙CO 2 ), are observed. Interestingly, more than one CO 2 molecule can be captured per each solvent molecule as evidenced in SIMS mass spectra, for example, m/z – 321 C 13 H 25 N 2 O 7 – [(deprotonated 2-EEMPA)∙∙∙2CO 2 ∙∙∙H 2 O], m/z + 305 C 13 H 25 N 2 O 4 + [(protonated 2-EEMPA)∙∙∙2CO 2 ], m/z – 389 C 17 H 29 N 2 O 8 – [(deprotonated 2-EEMPA)∙∙∙3CO 2 ∙∙∙3CH 2 ], and m/z + 373 C 16 H 25 N 2 O 8 + [(protonated 2-EEMPA)∙∙∙3CO 2 ∙∙∙2C]. However, the monomer of 2-EEMPA and CO 2 seems to be most prevalent. Furthermore, solvent clusters are detected in loaded solvents, for instance m/z + 433 C 22 H 49 N 4 O 4 + [(2-EEMPA)2∙∙∙H] and m/z + 646 [(2-EEMPA) 3 -2H], while capturing CO 2 at different amounts. Relative abundance of cluster ions provides a semi-qualitative venue to assess the free energies of gas capture energetics, indicating the relative stability trend within the same solvent system, previously impossible. These observed ion clusters are verified with molecular modeling, where dimer, trimer, and cluster ions are validated for their presence either due to weak molecular interactions or hydrogen bonds. In situ molecular imaging of ionic liquids and molecular modeling reveals that the acid gas capture mechanism by ionic liquids includes both physical adsorption and chemical bonding with multiple reaction pathways, engaging cluster formation and alteration of solvent structures.

Acid gas capture↗
DOE OSTI2025

Ion Clusters in Multicomponent Solutions Determined from X-ray PDF and SAXS Analysis: The NaNO 2 –NaOH–H 2 O System

Here, this study explores ion cluster formation in the NaNO 2 –NaOH–H 2 O system to understand how ion cluster formation is influenced by the composition in multicomponent mixtures. X-ray pair distribution function (PDF) and small-angle X-ray scattering (SAXS) identified complex ion clusters in concentrated NaNO 2 and NaOH solutions as well as their mixtures. PDF analysis showed that the Na–O distance depended primarily on total Na + concentrations rather than anion composition, whereas the nitrite-water oxygen distance stayed the same regardless of concentration or composition. This result indicates that the nitrite ion hydration was relatively independent of composition. SAXS confirms local fluctuations and coherent clusters with notable size differences between NaOH and NaNO 2 solutions. SAXS analysis of mixed solutions shows that their clusters are an average of the individual solutions, indicating mixed clusters.

Reynolds, Jacob G. [Central Plateau Cleanup Compan↗
NASA NTRS1979

A meteor ablation-cluster ion atmospheric sodium theory

Neutral and ionic forms of sodium form narrow, well-defined layers which peak in the 90-95 km altitude region at midlatitudes. A new theory for the sodium layer is presented, which is found to be in good agreement with existing atmospheric observations as well as available laboratory measurements of rate constants. The layer is believed to result naturally from a meteor ablation source over a chemical sink with vertical transport of Na(+) playing an important role in the layer shape and variation. While the neutral chemistry is believed to consist of chemical equilibrium between Na and NaO, the ion chemistry departs from earlier studies and considers a cluster ion scheme. It is possible that higher-order cluster ions of sodium play a role in the formation of aerosols, through attachment or ion-induced nucleation processes.

Richter, E. S.↗
DOE OSTI2019

Cluster ion source for external injection and high capacity filling of light elements into the relativistic heavy ion collider electron beam ion source

An advanced Electron Beam Ion Source (EBIS) is the primary ion source to supply highly charged ion beams of different elements to the Relativistic Heavy Ion Collider (RHIC) and to the NASA Space Radiation Laboratory (NSRL). Intense beams of highly charged ions of various elements of the periodic table, ranging from helium to uranium, have been demonstrated since EBIS became operational in 2010. EBIS routinely provides ion beams to RHIC and NSRL quasisimultaneously with about 1 s switching time between different ion species. Such unique flexibility and rapid switching between ion species are based on external injection of singly charged ions into the EBIS trap either in “fast” or “slow” injection modes. At present, a Laser Ion Source (LIS) provides most of the ion species of solid materials using the “fast” injection mode into the EBIS trap and a Hollow Cathode Ion Source (HCIS) provides most of the ion species of gaseous elements using the “slow” injection mode into the EBIS trap. Gas injection into the EBIS trap is also possible and has been used but imposes some restrictions for the simultaneous generation of highly charged ions such as Au 32+ ions for RHIC and ions of gaseous species for NSRL. Because light ions have relatively high velocity inside the EBIS trap, efficient injection of hydrogen and helium ions and filling of the EBIS trap to high capacity is difficult from either LIS or HCIS. To overcome this restriction and enhance EBIS operational capability, we suggest injecting beams of hydrogen and helium cluster ions into the EBIS trap. Required parameters of cluster ion beam injection into the EBIS trap are estimated, and advantages of such an injection are highlighted. A cluster ion source with required high intensity is visible and will be designed, built, optimized, and tested.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Chemical Imaging with Cluster Ion Beams and Lasers

The objective of this Department of Energy project has been to create a novel nanoscale three-dimensional molecule-specific imaging capability for characterization of a wide range of materials. Specific accomplishments are (1) demonstrated the generality of strong field ionization using femtosecond IR pulsed lasers to post-ionize sputtered molecules with the least amount of induced fragmentation, (2) constructed a novel multi-pass optic to more effectively sample the ablation plume created by the cluster ion beam, (3) utilized the chemistry of gas cluster ion beams containing 1000 – 10000 species to improve desorption ionization efficiency and probe the mechanism of this phenomenon using SFI, (4) for the first time, allowed images to be acquired quantitatively by separating the desorption step from the ionization step and characterizing complex multicomponent and multilayer structures. A critical part of this research has been to (1) demonstrate the unique capabilities of our technology by unraveling the architecture of complex aerosol particles with heterogeneous in-depth compositions and (2) to reveal the distribution of hydrocarbons and long chain fatty acids in b. braunii algal colonies at the single cell level, and elucidate the mechanism of hydrocarbon excretion. In general this major jump in 3-dimensional imaging capability is leading to applications in many areas of energy-related research that have heretofore remained insoluble.

3-dimensional chemical imaging↗
NASA NTRS1979

A cluster ion chemistry for the mesospheric sodium layer

A cluster ion chemistry for sodium is developed which relates the Na(+) profile to the Na profile using reactions involving Na(+).N2, Na(+).CO2, and Na(+).H2O. Removal of sodium from the mesosphere is accomplished by the formation of higher order clusters of the form Na(+).(H2O)n which presumably precipitate to the lower atmosphere. This sink is most effective in the 80-85 km altitude range. The chemical equilibrium model is applied to experimental observations of the Na and Na(+) layers.

Richter, E. S.↗
NASA NTRS1981

Modeling the formation of ion clusters by applying classical nucleation theory

Experiments have been conducted to study the clustering of atmospheric trace gases around ion cores (Castleman and Tang, 1972; Searcy and Fenn, 1974; Castleman, 1978). The classical liquid-drop model is used to investigate this ion-induced formation mechanism. Results obtained from models of the distribution of Pb(+)-(H2O)n and H(+)-(H2O)n type clusters under various conditions are compared with experimental results. The distribution of water-ion clusters in the atmosphere as a function of altitude is calculated. In situ measurements of the water-ion cluster distributions in the upper atmosphere are then compared with present predictions. It is concluded that the classical nucleation theory can be used to predict rough estimates for ion cluster sizes under many conditions.

Yue, G. K.↗