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DOE OSTI2017

A classical view on nonclassical nucleation

Significance Nucleation is the process by which constituent building blocks first assemble to form a new substance. In the case of mineral formation from initially free ions in solution, the emergence of intermediary phases often determines the thermodynamics and kinetics of formation for the most stable phase. Our work on CaCO 3 mineralization reevaluates a topic of intense discussion: Can nucleation be explained by theories established over a century ago, or should new physical concepts, as recently proposed, be adopted? Our data show that classical theories can indeed be used to describe complex mechanisms of crystallization. In addition, we provide information about the properties of intermediate phases, which will aid in the design of additives to control mineralization.

Smeets, Paul J. M.↗

DOE OSTI2022

Cryo-EM structure of RNA-induced tau fibrils reveals a small C-terminal core that may nucleate fibril formation

In neurodegenerative diseases including Alzheimer’s and amyotrophic lateral sclerosis, proteins that bind RNA are found in aggregated forms in autopsied brains. Evidence suggests that RNA aids nucleation of these pathological aggregates; however, the mechanism has not been investigated at the level of atomic structure. Here, we present the 3.4-Å resolution structure of fibrils of full-length recombinant tau protein in the presence of RNA, determined by electron cryomicroscopy (cryo-EM). The structure reveals the familiar in-register cross-β amyloid scaffold but with a small fibril core spanning residues Glu391 to Ala426, a region disordered in the fuzzy coat in all previously studied tau polymorphs. RNA is bound on the fibril surface to the positively charged residues Arg406 and His407 and runs parallel to the fibril axis. The fibrils dissolve when RNase is added, showing that RNA is necessary for fibril integrity. While this structure cannot exist simultaneously with the tau fibril structures extracted from patients’ brains, it could conceivably account for the nucleating effects of RNA cofactors followed by remodeling as fibrils mature.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

The importance of accounting for the Tolman correction to surface tension for nucleation and growth modeling of Fe clusters

Gibbs free energies of clusters are required for predictive modeling of cluster growth during condensation of a cooling vapor. Here, we present a straightforward method of calculating free energies of cluster formation using the data from molecular dynamics (MD) simulations. We apply this method to iron clusters having from 2 to 100 atoms. The energies obtained are verified by comparing to an MD-simulated equilibrium cluster size distribution in a sub-saturated vapor. We show that these free energies differ significantly from those obtained with a commonly used spherical cluster approximation, which relies on a surface tension coefficient of a flat surface, as it is used in the classical nucleation theory (CNT). We show that the spherical cluster approximation in CNT can be improved by using a cluster-size-dependent Tolman correction for the surface tension. The Tolman length and effective surface tension values were derived for iron clusters, and they significantly differ from the commonly used experimentally measured values. This improved approximation does not account for geometric magic number effects responsible for spikes and troughs in densities of neighbor cluster sizes. Nonetheless, it allows to more accurately model cluster formation from a cooling vapor. It better reproduces the condensation timeline, overall shape of the cluster size distribution, average cluster size, and the distribution width. In contrast, using a constant surface tension coefficient (as done in CNT) resulted in incorrect condensation dynamics and cluster size distributions. The analytical expression for cluster nucleation rate from CNT was updated to account for the size-dependence of cluster surface tension.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2011

Nucleation and Growth of Bubbles in He Ion Implanted V/Ag Multilayers

Microstructures of He ion-implanted pure Ag, pure V and polycrystalline V/Ag multilayers with individual layer thickness ranging from 1 nm to 50 nm were investigated by transmission electron microscopy (TEM). The bubbles in the Ag layer were faceted and larger than the non-faceted bubbles in the V layer under the same implantation conditions for both pure metals and multilayers. The substantially higher single defects surviving the spike phase and lower mobility of trapped He in bcc than those in fcc could account for this difference. For multilayers, the bubbles nucleate at interfaces but grow preferentially in Ag layers due to high mobility of trapped He in fcc Ag. In addition, the He concentration above which bubbles can be detected in defocused TEM images increases with decreasing layer thickness, from 0 for pure Ag to 4–5 at. % for 1 nm V/1 nm Ag multilayers. In contrast, the bubble size decreases with decreasing layer thickness, from approximately 4 nm in diameter in pure Ag to 1 nm in the 1 nm V/1 nm Ag multilayers. Elongated bubbles confined in the Ag layer by the V–Ag interfaces were observed in 1 nm multilayers. These observations show that bubble nucleation and growth can be suppressed to high He concentrations in nanoscale composites with interfaces that have high He solubility.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Data-Driven Modeling of Electron Recoil Nucleation in PICO C$_3$F$_8$ Bubble Chambers

The primary advantage of moderately superheated bubble chamber detectors is their simultaneous sensitivity to nuclear recoils from weakly interacting massive particle (WIMP) dark matter and insensitivity to electron recoil backgrounds. A comprehensive analysis of PICO gamma calibration data demonstrates for the first time that electron recoils in C3F8 scale in accordance with a new nucleation mechanism, rather than one driven by a hot spike as previously supposed. Using this semiempirical model, bubble chamber nucleation thresholds may be tuned to be sensitive to lower energy nuclear recoils while maintaining excellent electron recoil rejection. The PICO-40L detector will exploit this model to achieve thermodynamic thresholds as low as 2.8 keV while being dominated by single-scatter events from coherent elastic neutrino-nucleus scattering of solar neutrinos. In one year of operation, PICO-40L can improve existing leading limits from PICO on spin-dependent WIMP-proton coupling by nearly an order of magnitude for WIMP masses greater than 3 GeV c-2 and will have the ability to surpass all existing non-xenon bounds on spin-independent WIMP-nucleon coupling for WIMP masses from 3 to 40 GeV c-2.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2013

Direct Measurement of the Bubble Nucleation Energy Threshold in a CF3I Bubble Chamber

Here, we measured the energy threshold and efficiency for bubble nucleation from iodine recoils in a CF 3 I bubble chamber in the energy range of interest for a dark matter search. These interactions cannot be probed by standard neutron calibration methods, so we develop a new technique by observing the elastic scattering of 12 GeV/c negative pions. The pions are tracked with a silicon pixel telescope and the reconstructed scattering angle provides a measure of the nuclear recoil kinetic energy. The bubble chamber was operated with a nominal threshold of (13.6±0.6) keV. Interpretation of the results depends on the response to fluorine and carbon recoils, but in general we find agreement with the predictions of the classical bubble-nucleation theory. Moreover, this measurement confirms the applicability of CF 3 I as a target for spin-independent dark matter interactions and represents a novel technique for calibration of superheated fluid detectors.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2014

Coexistence of spinodal instability and thermal nucleation in thin-film rupture:Insights from molecular levels

Despite extensive investigation using hydrodynamic models and experiments over the past decades, there remain open questions regarding the origin of the initial rupture of thin liquid films. One of the reasons that makes it difficult to identify the rupture origin is the coexistence of two dewettingmechanisms, namely, thermal nucleation and spinodal instability, as observed in many experimental studies. Using a coarse-grained model and large-scale molecular dynamics simulations, we are able to characterize the very early stage of dewetting in nanometer-thick liquid-metal films wetting a solid substrate. We observe the features characteristic of both spinodal instability and thermal nucleation in the spontaneously dewetting films and show that these two macroscopic mechanisms share a common origin at molecular levels.

Nguyen, Trung D↗

DOE OSTI2024

Using in situ UO 2 bicrystal sintering to understand grain boundary dislocation nucleation kinetics and creep

Capillary evolution at bicrystal UO 2 grain boundaries is characterized using in situ transmission electron microscopy. The discontinuous nature of the densification process, both particle rotation and axial strain, along with the large activation stress for densification support a hypothesis that grain boundary strain in UO 2 follows nucleation rate limited kinetics at low to intermediate stresses, that is, less than ≈ 10 8 PA. Further, the temperature dependence of the average activation stress for sintering agrees well with analysis of bulk sintering data and creep data reported within the literature when analyzed in the context of a grain boundary dislocation nucleation rate limited kinetic model.

36 MATERIALS SCIENCE↗

DOE OSTI2022

The seeds and homogeneous nucleation of photoinduced nonthermal melting in semiconductors due to self-amplified local dynamic instability

Laser-induced nonthermal melting in semiconductors has been studied over the past four decades, but the underlying mechanism is still under debate. Here, by using an advanced real-time time-dependent density functional theory simulation, we reveal that the photoexcitation-induced ultrafast nonthermal melting in silicon occurs via homogeneous nucleation with random seeds originating from a self-amplified local dynamic instability. Because of this local dynamic instability, any initial small random thermal displacements of atoms can be amplified by a charge transfer of photoexcited carriers, which, in turn, creates a local self-trapping center for the excited carriers and yields the random nucleation seeds. Because a sufficient amount of photoexcited hot carriers must be cooled down to band edges before participating in the self-amplification of local lattice distortions, the time needed for hot carrier cooling is the response for the longer melting time scales at shorter laser wavelengths. This finding provides fresh insights into photoinduced ultrafast nonthermal melting.

42 ENGINEERING↗

DOE OSTI2017

Non-isothermal crystallization kinetics of Fe{sub 2}O{sub 3}–CaO–SiO{sub 2} glass containing nucleation agent P{sub 2}O{sub 5}/TiO{sub 2}

Fe{sub 2}O{sub 3}–CaO–SiO{sub 2} glass ceramics containing nucleation agent P{sub 2}O{sub 5}/TiO{sub 2} were prepared by sol-gel method. The samples were characterized by X-ray diffraction (XRD) and differential scanning calorimetry (DSC). The activation energy and kinetic parameters for crystallization of the samples were calculated by the Johnson-Mehi-Avrami (JMA) model and Augis-Bennett method according to the results of DSC. The results showed that the crystallization mechanism of Fe{sub 2}O{sub 3}–CaO–SiO{sub 2} glass, whose non-isothermal kinetic parameter n = 2.3, was consistent with surface crystallization of the JMA model. The kinetics model function of Fe{sub 2}O{sub 3}–CaO–SiO{sub 2} glass, f(α) = 2.3(1–α)[–ln(1–α)]{sup 0.57}, was also obtained. The addition of nucleation agent P{sub 2}O{sub 5}/TiO{sub 2} could reduce the activation energy, which made the crystal growth modes change from onedimensional to three-dimensional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2018

The Effective Velocity of the Domain Wall Motion in the Quasi-One-Dimensional Nanosystem at a Multiple Nucleation of Domains of the New Phase

The process of switching a metastable state into an energetically preferable state in extended quasione- dimensional systems often occurs through the motion of domains walls of new phase. Usually considered limit cases are the propagation of the edge domains over the whole system or multiple nucleation and coalescence of domains in the volume of the material. This paper deals with the more general situation of front propagation of the switching state from the sample edge at a multiple nucleation of domains of a new phase on randomly located defects in the volume. The corresponding statistically-kinetic problem is solved with the calculation of the average magnitude and dispersion of path lengths, as well as the full generating function for finding higher moments of distribution of “the relay” run lengths of the boundary of the edge domain.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Modeling the Nucleation and Growth of Lead Sulfate Particles on Lead Electrodes

Lead-acid batteries (LABs) play a pivotal role in the energy storage sector with applications spanning from starting-lighting-ignition batteries to grid energy storage. Passivation of lead negative electrodes by PbSO 4 particles is a fundamental mechanism limiting the performance of LAB. In this regard, an electrochemical model is developed that simulates the nucleation and growth (N&G) dynamics of PbSO 4 particles on a flat lead electrode, responsible for its passivation. The model considers the electrochemical reactions between lead electrode and sulfuric acid, N&G of PbSO 4 particles, passivation of the lead surface, and the ternary transport of PbSO 4 (aq), bisulfate, and protons in H 2 SO 4 electrolyte. The model is validated with a dataset of cyclic voltammetry (CV) responses collected at several scan rates and H 2 SO 4 concentrations. The model shows remarkable qualitative and quantitative agreement with the experimental data including CV peak features, discharge capacity, and particle size. The model was employed to explore key N&G quantities, such as supersaturation, nucleation rate, particle count, growth rate, particle size, and surface coverage, and to examine how their interactions influence electrode utilization. Parametric studies were also conducted to evaluate how scan rates and acid concentrations influence the previously mentioned N&G quantities and, subsequently, the utilization of the electrode.

25 ENERGY STORAGE↗

DOE OSTI2013

Controlled Nucleation and Growth Process of Li 2 S 2 /Li 2 S in Lithium-Sulfur Batteries

Lithium-sulfur battery is a promising next-generation energy storage system because of its potentially three to five times higher energy density than that of traditional lithium ion batteries. However, the dissolution and precipitation of soluble polysulfides during cycling initiate a series of key-chain reactions that significantly shorten battery life. Herein, we demonstrate that through a simple but effective strategy, significantly improved cycling performance is achieved for high sulfur loading electrodes through controlling the nucleation and precipitation of polysulfieds on the electrode surface. More than 400 or 760 stable cycling are successfully displayed in the cells with locked discharge capacity of 625 mAh g -1 or 500 mAh g -1 , respectively. The nucleation and growth process of dissolved polysulfides has been electrochemically altered to confine the thickness of discharge products passivated on the cathode surface, increasing the utilization rate of sulfur while avoiding severe morphology changes on the electrode. More importantly, the exposure of new lithium metal surface to the S-containing electrolyte is also greatly reduced through this strategy, largely minimizing the anode corrosion caused by polysulfides. This work interlocks the electrode morphologies and its evolution with electrochemical interference to modulate cell performances by using Li-S system as a platform, providing different but critical directions for this community.

25 ENERGY STORAGE↗

DOE OSTI2017

Experimental Study of Nucleation for Nb3Sn Diffusion Coatings on Niobium SRF cavities

Nb3Sn has the potential to achieve superior performance both in terms quality factor and accelerating gradient resulting in significant reduction in both initial and operating costs of SRF linacs. Cavity interior surface coatings are obtained by two-step vapor diffusion: nucleation followed by deposition. To gain more understanding of nucleation and its effect on the subsequent coating, we investigated the effect of varying parameters in a typical tin/tin chloride process. We report findings obtained by SEM/EDS, AFM, SAM and other materials characterization approaches.

Pudasaini, Uttar↗

DOE OSTI2012

Calculation of Nucleation Pathways in Membrane Systems

Within self-consistent field theory, we develop an “on-the-fly” string method to compute the minimum free energy path for several activated processes involving a charged, solvophobic nanoparticle and a lipid membrane. Under tensions well below the mechanical stability limit of the membrane, and in the regime where nucleation can occur on experimentally relevant time scales, our study suggests that there can be at least three competing pathways for crossing the membrane: (1) particle-assisted membrane rupture, (2) particle insertion into a metastable pore followed by translocation and membrane resealing, and (3) particle insertion into a metastable pore followed by membrane rupture. In the context of polymer-based gene delivery systems, this suggests a novel role of the particle in the endosomal escape, not previously envisioned in the proton sponge hypothesis. The methodology developed in this work represents the most advanced theoretical technique for describing nucleation pathways in soft condensed matter systems that also include hard-particle degrees of freedom.

Ting, Christina L.↗

DOE OSTI2024

Ice Nucleation Spectrometer (INS) Instrument Handbook

The Ice Nucleation Spectrometer (INS) is an offline analytical measurement system used to process filter samples for freezing temperature spectra of immersion-mode ice nucleating particle (INP) number concentrations. It is almost identical to the CSU Ice Spectrometer (IS) design. While basic immersion freezing methods have been applied for decades, recent intercomparison studies (DeMott et al. 2017, 2018b) with other methods for sampling ambient INPs support the method’s utility. Use of the INS with filters produces spectra spanning wide dynamic ranges of temperature and, hence, INP concentration (e.g., six orders of magnitude). The INS is supported with well-established experimental protocols and has been applied in many diverse scenarios.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Experimental Study of Nucleation for Nb3Sn Diffusion Coatings on Niobium SRF cavities

Pudasaini, Uttar↗

DOE OSTI2024

Phase Field Modeling of Near-Wellbore Hydraulic Fracture Nucleation and Propagation

The goal of Task 2 of the project titled "Closing the loop between in situ stress complexity and EGS fracture complexity" is to model fracture nucleation and propagation in the near wellbore region and, in combination with the experimental study conducted as part of Task 4, investigate the relationship between the in situ stress and the near-wellbore fracture patterns. To this end, We have identified phase field as a promising modeling approach to model the nucleation and propagation process in the near wellbore region. In phase field, fractures are represented by a diffuse variable, i.e the damage. Compared to approaches that model fractures as sharp interfaces, phase field does not require any re-meshing or element insertion algorithm, which makes the treatment of complex fracture geometries straightforward, even with simple meshes.

15 GEOTHERMAL ENERGY↗