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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2013

A water activity based model of heterogeneous ice nucleation kinetics for freezing of water and aqueous solution droplets

Immersion freezing of water and aqueous solutions by particles acting as ice nuclei (IN) is a common process of heterogeneous ice nucleation which occurs in many environments, especially in the atmosphere where it results in the glaciation of clouds. Here we experimentally show, using a variety of IN types suspended in various aqueous solutions, that immersion freezing temperatures and kinetics can be described solely by temperature, T , and solution water activity, a w , which is the ratio of the vapour pressure of the solution and the saturation water vapour pressure under the same conditions and, in equilibrium, equivalent to relative humidity (RH). This allows the freezing point and corresponding heterogeneous ice nucleation rate coefficient, J het , to be uniquely expressed by T and a w , a result we term the aw based immersion freezing model (ABIFM). This method is independent of the nature of the solute and accounts for several varying parameters, including cooling rate and IN surface area, while providing a holistic description of immersion freezing and allowing prediction of freezing temperatures, J het , frozen fractions, ice particle production rates and numbers. Our findings are based on experimental freezing data collected for various IN surface areas, A , and cooling rates, r , of droplets variously containing marine biogenic material, two soil humic acids, four mineral dusts, and one organic monolayer acting as IN. For all investigated IN types we demonstrate that droplet freezing temperatures increase as A increases. Similarly, droplet freezing temperatures increase as the cooling rate decreases. The log 10 (J het ) values for the various IN types derived exclusively by T and a w , provide a complete description of the heterogeneous ice nucleation kinetics. Thus, the ABIFM can be applied over the entire range of T , RH, total particulate surface area, and cloud activation timescales typical of atmospheric conditions. Finally, we demonstrate that ABIFM can be used to derive frozen fractions of droplets and ice particle production for atmospheric models of cirrus and mixed phase cloud conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A first-principles machine-learning force field for heterogeneous ice nucleation on microcline feldspar

The formation of ice in the atmosphere affects precipitation and cloud properties, and plays a key role in the climate of our planet. Although ice can form directly from liquid water at deeply supercooled conditions, the presence of foreign particles can aid ice formation at much warmer temperatures. Over the past decade, experiments have highlighted the remarkable efficiency of feldspar minerals as ice nuclei compared to other particles present in the atmosphere. However, the exact mechanism of ice formation on feldspar surfaces has yet to be fully understood. Here, we develop a first-principles machine-learning model for the potential energy surface aimed at studying ice nucleation at microcline feldspar surfaces. The model is able to reproduce with high-fidelity the energies and forces derived from density-functional theory (DFT) based on the SCAN exchange and correlation functional. Our training set includes configurations of bulk supercooled water, hexagonal and cubic ice, microcline, and fully-hydroxylated feldspar surfaces exposed to vacuum, liquid water, and ice. In this work, we apply the machine-learning force field to study different fully-hydroxylated terminations of the (100), (010), and (001) surfaces of microcline exposed to vacuum. Our calculations suggest that terminations that do not minimize the number of broken bonds are preferred in vacuum. We also study the structure of supercooled liquid water in contact with microcline surfaces, and find that water density correlations extend up to around 10 Å from the surfaces. Finally, we show that the force field maintains a high accuracy during the simulation of ice formation at microcline surfaces, even for large systems of around 30,000 atoms. Future work will be directed towards the calculation of nucleation free energy barriers and rates using the force field developed herein, and understanding the role of different microcline surfaces on ice nucleation.

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

Elucidating molecular level interfacial interactions between a de novo protein and nucleated calcite with solid-state NMR

Biomineralization is the process by which organisms use biomolecules to produce hierarchically structured organic–inorganic composites. Using biology as inspiration, a protein construct (FD31) was previously designed to accelerate formation of nano-calcite with an unconventional {110} face. Here, to understand the molecular interactions essential for protein aided calcite nucleation, solid-state nuclear magnetic resonance (ssNMR) spectroscopy was used in this work to characterize the FD31–calcite interface at the atomic level. Glutamic acid side chains designed to interact directly with calcium ions on the surface were found to have dynamics on the sub-millisecond timescale, indicating possible interactions between the protein and surface waters that were not included in the original model. Dipolar ssNMR recoupling techniques also showed that the protein backbone is ∼2 Å closer to the surface than in the original docking model. Refined molecular simulations were done in the presence of explicit waters, which resulted in the protein backbone closer to the surface than in the original docking structure, providing better agreement with experiment and highlighting the important role played by water in FD31–calcite interactions. While this work provides the first experimental confirmation that FD31 interactions with calcite are localized to the surface of the protein designed to serve as a template, these studies do indicate a more dynamic binding and closer binding mode between FD31 and the nucleated surface than originally proposed. In all, this enhanced molecular insight into the FD31–calcite interface has advanced our fundamental understanding of the atomic interactions at the organic–inorganic interface and will aid in the design of biological templates for the nucleation of inorganic crystals.

Close, Emily G. S. [Pacific Northwest National Lab↗
DOE OSTI2014

Communication: Nucleation of quantized vortex rings in {sup 4}He nanodroplets

Whereas most of the phenomena associated with superfluidity have been observed in finite-size helium systems, the nucleation of quantized vortices has proven elusive. Here we show using time-dependent density functional simulations that the solvation of a Ba{sup +} ion created by photoionization of neutral Ba at the surface of a {sup 4}He nanodroplet leads to the nucleation of a quantized ring vortex. The vortex is nucleated on a 10 ps timescale at the equator of a solid-like solvation structure that forms around the Ba{sup +} ion. The process is expected to be quite general and very efficient under standard experimental conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Insights into the variability of nucleated amyloid polymerization by a minimalistic model of stochastic protein assembly

Self-assembly of proteins into amyloid aggregates is an important biological phenomenon associated with human diseases such as Alzheimer’s disease. Amyloid fibrils also have potential applications in nano-engineering of biomaterials. The kinetics of amyloid assembly show an exponential growth phase preceded by a lag phase, variable in duration as seen in bulk experiments and experiments that mimic the small volumes of cells. Here, to investigate the origins and the properties of the observed variability in the lag phase of amyloid assembly currently not accounted for by deterministic nucleation dependent mechanisms, we formulate a new stochastic minimal model that is capable of describing the characteristics of amyloid growth curves despite its simplicity. We then solve the stochastic differential equations of our model and give mathematical proof of a central limit theorem for the sample growth trajectories of the nucleated aggregation process. These results give an asymptotic description for our simple model, from which closed form analytical results capable of describing and predicting the variability of nucleated amyloid assembly were derived. We also demonstrate the application of our results to inform experiments in a conceptually friendly and clear fashion. Our model offers a new perspective and paves the way for a new and efficient approach on extracting vital information regarding the key initial events of amyloid formation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Atomic clusters triggering nucleation and solidification of the metallic glass melt

The Zr 41 Ti 14 Cu 12.5 Ni 10 Be 22.5 (atomic percent, at. %) melts embedded in a flux of the dehydrated B 2 O 3 were under cooled by the repeated treatment of melting. The maximum melt undercooling of ΔT = 145 K achieved for this melt corresponds to a comparatively large relative undercooling of 0.15 times the melting-point temperature of T m ~ about 953 K( ΔT/T m = 0.15). The solidification and nucleation behaviors of the Zr 41 Ti 14 Cu 12.5 Ni 10 Be 22.5 undercooled melts triggered by Ni, Ti, Cu, and Zr clusters introduced by sputtering these pure metal targets are studied. An anomalous solidification triggered by Zr-atomic clusters above the Zr 41 Ti 14 Cu 12.5 Ni 10 Be 22.5 melting temperature of 140 K is observed. The instability of a metallic-glass (MG) liquid near the thermodynamic critical temperature is present. The nucleation in the undercooled Zr 41 Ti 14 Cu 12.5 Ni 10 Be 22.5 is investigated by Monte Carlo simulations and analyzed by the classical nucleation theory. In conclusion, this letter reveals an effective research method on investigating the instability of a MG liquid near the thermodynamic critical temperature.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Vapor phase nucleation of the short-chain n -alkanes ( n -pentane, n -hexane and n -heptane): Experiments and Monte Carlo simulations

We measured the nucleation rates of n-pentane through n-heptane in a supersonic nozzle at temperatures ranging from ca. 109 K to 168 K. For n-pentane and n-hexane, these are the first nucleation rate measurements that have been made, and the trends in the current data agree well with those in the earlier work of Ghosh et al. for longer chain alkanes. Complementary Monte Carlo simulations, using the transferable potentials for phase equilibria-united atom potentials, suggest that despite the high degree of supercooling, the critical clusters remain liquid like under experimental conditions for n-pentane through n-heptane, but adopt more ordered structures for n-octane and n-nonane. For all three alkanes, the experimental and simulated nucleation rates are offset by ~3 orders of magnitude when plotted as a function of ln S/(T c /T – 1) 1.5 . Explicitly accounting for the surface tension difference between the real and model substances, or alternatively using the Hale scaling parameter, Ω, consistent with the model potential, increases the offset to ~6 orders of magnitude.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A unifying identity for the work of cluster formation in heterogeneous and homogeneous nucleation theory

A unifying identity is derived relating the reversible work of cluster formation (W), and its molecular number content (n) and surface work (Φ) components, each ratioed to the corresponding values for a spherical capillary drop of critical size in classical nucleation theory. The result is a relationship that connects these ratios: fW = -2f N + 3f S where f W =W/W* CNT , f N =n/ n* CNT , and f S =Φ/Φ* CNT . Shown to generalize two early thermodynamic relationships of Gibbs, the new result is demonstrated here for Fletcher’s model of heterogeneous nucleation, resulting in a unified treatment of condensation on flat and curved substrates and smooth passage to the homogeneous limit. Additional applications are made to clusters of non-critical as well as critical size, and to a molecular-based extension of classical nucleation theory based on the Kelvin relation. The new identity serves as a consistency check on complicated theoretical expressions and numerical calculations and can be used to guide construction of theory and interpretation of measurements.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Nucleation and growth of voids in shock loaded copper bicrystals

Understanding the evolution of damage and deformation due to spall at grain boundaries can provide a basis for connecting micro- to macroscale failure behavior in metals under extreme conditions. Copper bicrystal samples were shock loaded using flyer-plate impacts in a light gas gun with shock stresses ranging from 3 to 6 GPa. Pulse duration as well as crystal orientation along the shock direction were varied for a fixed boundary misorientation to determine their effects on void nucleation and coalescence. Samples were soft recovered and cross-sectioned to characterize damage using electron backscattering diffraction and scanning electron microscopy to gather information on damage characteristics at and around the GB, with emphasis on growth of boundary and bulk voids. Chemistry and composition analysis were also performed on samples to determine if trace elements present in a sample affected the threshold for void nucleation. Results show that the kinetics of damage growth at the boundary are strongly affected by stress level and impurities. It was found that the boundary selected had a similar or even lower tendency to show damage than the bulk at low pulse durations and amplitudes. As pulse duration and amplitude increased damage localized at the boundary, which was found to consist of many small voids, indicating that the boundary experienced rapid void nucleation and coalescence. Furthermore, the presence of impurities correlated strongly with scatter on damage evolution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nucleation-mediated reshaping of facetted metallic nanocrystals: Breakdown of the classical free energy picture

Shape stability is key to avoiding degradation of performance for metallic nanocrystals synthesized with facetted non-equilibrium shapes to optimize properties for catalysis, plasmonics, and so on. Reshaping of facetted nanocrystals is controlled by the surface diffusion-mediated nucleation and growth of new outer layers of atoms. Here, Kinetic Monte Carlo (KMC) simulation of a realistic stochastic atomistic-level model is applied to precisely track the reshaping of Pd octahedra and nanocubes. Unexpectedly, separate constrained equilibrium Monte Carlo analysis of the free energy profile during reshaping reveals a fundamental failure of the classical nucleation theory (CNT) prediction for the reshaping barrier and rate. Why? Nucleation barriers can be relatively low for these processes, so the system is not locally equilibrated before crossing the barrier, as assumed in CNT. This claim is supported by an analysis of a first-passage problem for reshaping within a master equation framework for the model that reasonably captures the behavior in KMC simulations.

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

Measurement of the onset of nucleate boiling in liquid xenon

We report the first precision measurement of the superheat temperature required for bubble nucleation in liquid xenon of Δ T wall,ONB = (16.9±0.5) K and Δ T wall,ONB = (19.2 +0.4 -1.1 ) K at pressures of P = (0.98±0.02) bar and P = (1.32 +0.05 -0.01 ) bar, respectively. Both are measured at a subcooled bulk fluid temperature of ~ 162 K. A dedicated liquid xenon setup is used to measure the temperature at which bubble nucleation first appears on the flat surface of a resistor. The associated average heat flux at the surface of the resistor is determined using fluid dynamics simulations. Future experiments can use these experimental results to determine the likelihood of boiling in liquid xenon and to design effective thermal sinks that prevent bubble nucleation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2022

A direct test of Auger cascade induced nucleation from heavy element contamination in C 3 F 8 bubble chambers

Understanding and quantifying the gamma-induced bubble nucleation background in clean nuclear recoil detection bubble chambers is of utmost importance to bubble chamber based dark matter searches. Here, we present data confirming the hypothesis that large Auger cascades from high-Z elements such as iodine and xenon dramatically increase the response of C 3 F 8 bubble chambers to gamma rays. These tests, performed with a small calibration bubble chamber filled with C 3 F 8 +$\mathcal{O}$ (10) ppm xenon, show that the probability of bubble nucleation scales with the rate of xenon inner-shell vacancies, reaching values >10% per K-Shell vacancy for Seitz thresholds of interest to future dark matter searches in bubble chambers. We also place an upper limit on bubble nucleation probability for argon Auger events, relevant to large future bubble chambers which may contain some residual atmospheric argon after the active fluid fill.

47 OTHER INSTRUMENTATION↗
DOE OSTI2015

FORMATION OF ULTRA-COMPACT BLUE DWARF GALAXIES AND THEIR EVOLUTION INTO NUCLEATED DWARFS

We propose that there is an evolutionary link between ultra-compact blue dwarf galaxies (UCBDs) with active star formation and nucleated dwarfs based on the results of numerical simulations of dwarf–dwarf merging. We consider the observational fact that low-mass dwarfs can be very gas-rich, and thereby investigate the dynamical and chemical evolution of very gas-rich, dissipative dwarf–dwarf mergers. We find that the remnants of dwarf–dwarf mergers can be dominated by new stellar populations formed from the triggered starbursts and consequently can have blue colors and higher metallicities (Z ∼ [0.2–1]Z{sub ⊙}). We also find that the remnants of these mergers can have rather high mass densities (10{sup 4} M{sub ⊙} pc{sup −3}) within the central 10 pc and small half-light radii (40−100 pc). The radial stellar structures of some merger remnants are similar to those of nucleated dwarfs. Star formation can continue in nuclear gas disks (R < 100 pc) surrounding stellar galactic nuclei (SGNs) so that the SGNs can finally have multiple stellar populations with different ages and metallicities. These very compact blue remnants can be identified as UCBDs soon after merging and as nucleated dwarfs after the young stars fade. We discuss these results in the context of the origins of metal-rich ultra-compact dwarfs and SGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Measurement of diamond nucleation rates from hydrocarbons at conditions comparable to the interiors of icy giant planets

We present measurements of the nucleation rate into a diamond lattice in dynamically compressed polystyrene obtained in a pump-probe experiment using a high-energy laser system and in situ femtosecond x-ray diffraction. Different temperature-pressure conditions that occur in planetary interiors were probed. For a single shock reaching 70 GPa and 3000 K no diamond formation was observed, while with a double shock driving polystyrene to pressures around 150 GPa and temperatures around 5000 K nucleation rates between 10 29 and 10 34 m –3 s –1 were recorded. These nucleation rates do not agree with predictions of the state-of-the-art theoretical models for carbon-hydrogen mixtures by many orders of magnitude. Our data suggest that there is significant diamond formation to be expected inside icy giant planets like Neptune and Uranus.

43 PARTICLE ACCELERATORS↗
DOE OSTI2024

False vacuum decay and nucleation dynamics in neutral atom systems

Metastable states of quantum many-body systems with confinement offer a means to simulate false vacuum phenomenology, including nonequilibrium dynamical processes like decay by nucleation, in truncated limits. Recent work has examined the decay process in one-dimensional (1D) ferromagnetic Ising spins and superfluids. Here, in this paper, we study nucleation dynamics in 1D antiferromagnetic neutral atom chains with Rydberg interactions, using both numerical simulations and analytic modeling. We apply a staggered local detuning field to generate the metastable and ground states. Our efforts focus on two dynamical regimes: decay and annealing. In the first, we corroborate the phenomenological decay rate scaling and determine the associated parameter range for the decay process; in the second, we uncover and elucidate a procedure to anneal the metastable state from the initial to the final system, with intermediate nucleation events. We further propose experimental protocols to prepare the required states and perform quenches on near-term neutral atom quantum simulators, examining the experimental feasibility of our proposed setup and parameter regime.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Determining the bubble nucleation efficiency of low-energy nuclear recoils in superheated C 3 F 8 dark matter detectors

The bubble nucleation efficiency of low-energy nuclear recoils in superheated liquids plays a crucial role in interpreting results from direct searches for weakly interacting massive particle (WIMP) dark matter. Here, the PICO collaboration presents the results of the efficiencies for bubble nucleation from carbon and fluorine recoils in superheated C 3 F 8 from calibration data taken with five distinct neutron spectra at various thermodynamic thresholds ranging from 2.1 to 3.9 keV. Instead of assuming any particular functional forms for the nuclear recoil efficiency, a generalized piecewise linear model is proposed with systematic errors included as nuisance parameters to minimize model-introduced uncertainties. A Markov chain Monte Carlo routine is applied to sample the nuclear recoil efficiency for fluorine and carbon at 2.45 and 3.29 keV thermodynamic thresholds simultaneously. The nucleation efficiency for fluorine was found to be ≥ 50% for nuclear recoils of 3.3 keV (3.7 keV) at a thermodynamic Seitz threshold of 2.45 keV (3.29 keV), and for carbon the efficiency was found to be ≥ 50% for recoils of 10.6 keV (11.1 keV) at a threshold of 2.45 keV (3.29 keV). Simulated datasets are used to calculate a p value for the fit, confirming that the model used is compatible with the data. The fit paradigm is also assessed for potential systematic biases, which although small, are corrected for. Additional steps are performed to calculate the expected interaction rates of WIMPs in the PICO-60 detector, a requirement for calculating WIMP exclusion limits.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2014

Nonclassical “Explosive” nucleation in Pb/Si(111) at low temperatures

In this study, the onset of nucleation is defined in terms of a critical cluster of the condensed phase, which forms from the gradual aggregation of randomly diffusing adatoms. Experiments in Pb/Si(111) at low temperature have discovered a dramatically different type of nucleation, with perfect crystalline islands emerging “explosively” out of the compressed wetting layer after a critical coverage Θ c =1.22 ML is reached. The unexpectedly high island growth rates, the directional correlations in the growth of neighboring islands and the persistence in time of where mass is added in individual islands, suggest that nucleation is a result of the highly coherent motion of the wetting layer, over mesoscopic distances.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Nucleation of High-Quality GaP on Si Through V-Groove Si Substrates

III-V growth on nanopatterned v-groove Si is a promising route to low cost Si-based tandem solar cells. Here, we study a high temperature MOVPE nucleation regime for growing GaP on v-groove Si. It is shown that MOVPE growth conditions can be used to control the facet selectivity of the GaP nucleation onto the v-grooves. The most promising nucleation condition was studied further, and it was demonstrated that it can be coalesced into a smooth thin film with promising material quality.

41 EE - Solar Energy Technologies Office (EE-4S)↗