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All sources NASA NTRS DOE OSTI

DOE OSTI2016

Influence of Grain Boundary Properties and Orientation on Void Nucleation

For ductile metals, dynamic fracture during shock loading is thought to occur through void nucleation, growth, and then coalescence that leads to material failure. Particularly for high purity metals, it has been observed by numerous investigators that, under incipient spall conditions, voids appear to heterogeneously nucleate at some grain boundaries, but not others. Several factors can affect the void nucleation stress at a grain boundary, such as grain boundary structure, orientation with respect to the loading direction, energy and excess volume, in addition to its interactions with dislocations. In this work, we focus on the influence of loading direction with respect to the grain boundary plane and grain boundary properties such as energy and excess volume on the stress required for void nucleation of a grain boundary, in copper from moleculardynamics simulations. Flyer plate simulations were carried out for four boundary types with different energies and excess volumes. These boundaries were chosen as model systems to represent various boundaries observed in “real” materials. Simulations indicate that there is no direct correlation between the void nucleation stress at a boundary and either its energy and excess volume. This result suggests that average properties of grain boundaries alone are not sufficient indicators of the spall strength of a boundary and perhaps local boundary properties need to be taken into account in order to predict its susceptibility to void nucleation for broad ranges of materials. We also present both experimental and simulation results corresponding to the affect of orientation on void nucleation.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Deciphering Atmospheric Ice Nucleation using Molecular-Scale Microscopy

Atmospheric ice affects Earth's radiative properties and initiates most precipitation. Growing ice typically requires a particle, often airborne mineral dust, e.g., to catalyze freezing of supercooled cloud droplets. How chemistry, structure and morphology determine the ice-nucleating ability of minerals remains elusive. Not surprisingly, poor understanding of a erosol-cloud interactions is a major source of uncertainty in climate models. In this project, we combine d optical microscopy with atomic force microscopy to explore the mechanisms of initial ice formation on alkali feldspar, a mineral proposed to dominate ice nucleation in Earth's atmosphere. When cold air becomes supersaturated with respect to water, we discovered that supercooled liquid water condenses at steps without having to overcome a nucleation barrier, and subsequently freezes quickly. Our results imply that steps, common even on macroscopically flat feldspar surfaces, can accelerate water condensation followed by freezing, thus promoting glaciation and dehydration of mixed - phase clouds. Motivated by the fact that current climate simulations do not properly account for feldspar's extreme efficiency to nucleate ice, we modified DOE's climate model, the Energy Exascale Earth System Model (E3SM), to increase the activation of ice nucleation on feldspar dust. This included adding a new aerosol tracer into the model and updating the ice nucleation parameterization, based on Classical Nucleation Theory, for multiple mineral dust tracers. Although t he se modifications have little impact on global averages , predictions of regional averages can be strongly affected .

Thurmer, Konrad↗

NASA NTRS1977

The nucleation of H2SO4-H2O solution aerosol particles in the stratosphere

The homogeneous- and heterogeneous-heteromolecular nucleation of H2SO4-H2O solution droplets in the stratosphere is investigated and order-of-magnitude nucleation rates are evaluated. The heterogeneous processes considered are nucleation onto soluble particles, flat insoluble surfaces, spherical insoluble particles, and ions. The relative importance of the various nucleation mechanisms is determined for conditions assumed to correspond to 18 km altitude. Under the assumed conditions, the heterogeneous nucleation rate onto insoluble particles is shown to be about 10 to the 69th times larger than the homogeneous nucleation rate and 10 to the 57th times larger than nucleation onto ions.

Hamill, P.↗

NASA NTRS1981

Nucleation and growth of stratospheric aerosols

Formation mechanisms and nucleation processes are examined, and nucleation in the stratosphere is considered, taking into account binary nucleation, ternary nucleation, binary heterogeneous nucleation, and heteromolecular nucleation. Attention is also given to the growth of aerosol particles, nucleation and growth in models, and the role of aerosols in the upper atmosphere. It is pointed out that various sampling studies and numerical models have provided evidence that the in situ oxidation of sulfur-bearing gases is responsible for the sulfate mass of the stratospheric aerosol. Data obtained by Castleman et al. (1974) suggest that there is a common source of sulfur compounds for the stratosphere of both the northern and southern hemispheres.

Castleman, A. W., Jr.↗

NASA NTRS1982

Crystal nucleation in Pd-Si alloys

A study of the crystal phase nucleation in undercooled droplets of Pd-Si alloys with composition near the Pd(84.5)Si(15.5) eutectic composition is reported. Molten droplets are released at the top of a drop tube and solidify (to either a crystalline or glassy state) during descent. This provides a containerless (and nearly gravity free) environment so that nucleation due to container walls or vibrations is eliminated. It is found that crystallization, due to homogeneous nucleation, is bypassed in droplets of 1 mm diameter when cooled at 760 K/sec. From this an upper limit of the homogeneous nucleation rate is estimated. Results are compared with a previously published study of nucleation in 0.06 mm to 0.33 mm diameter droplets, which indicated that nucleation results from heterogeneous surface nucleation and that the number of these nuclei is dependent on the atmosphere in the drop tube.

Drehman, A. J.↗

NASA NTRS1991

Nucleation and crystallization of Na2O-2CaO-3SiO2 glass by differential thermal analysis

DTA is presently used to characterize the nucleation and crystallization processes of the Na2O-2CaO-3SiO2 glass. A nucleation rate-temperaturelike curve is obtained by plotting either the reciprocal of the temperature corresponding to the crystallization peak maximum, or the height of the crystallization peak, as a function of nucleation temperature. The nucleation-temperature range for this glass composition, 550-650 C, and the maximum nucleation temperature of 600 + or - 5 C, are found to be in excellent agreement with those associated with the classical nucleation technique, followed by isothermal crystallization. It is noted that when most of the nucleation occurs during the DTA measurements, a modified Kissinger equation must be used to calculate the crystallization energy.

Xu, Xiaojie J.↗

NASA NTRS1993

Homogeneous ice nucleation and supercooled liquid water in orographic wave clouds

This study investigates ice nucleation mechanisms in cold lenticular wave clouds, a cloud type characterized by quasi-steady-state air motions and microphysical properties. It is concluded that homogeneous ice nucleation is responsible for the ice production in these clouds at temperatures below about -33 C. The lack of ice nucleation observed above -33 C indicates a dearth of ice-forming nuclei, and hence heterogeneous ice nucleation, in these clouds. Aircraft measurements in the temperature range -31 to -41 C show the following complement of simultaneous and abrupt changes in cloud properties that indicate a transition from the liquid phase to ice: disappearance of liquid water; decrease in relative humidity from near water saturation to ice saturation; increase in mean particle size; change in particle concentration; and change in temperature due to the release of latent heat. A numerical model of cloud particle growth and homogeneous ice nucleation is used to aid in interpretation of our in situ measurements. The abrupt changes in observed cloud properties compare favorably, both qualitatively and quantitatively, with results from the homogeneous ice nucleation model. It is shown that the homogeneous ice nucleation rates from the measurements are consistent with the temperature-dependent rates employed by the model (within a factor of 100, corresponding to about 1 C in temperature) in the temperature range -35 deg to -38 C. Given the theoretical basis of the modeled rates, it may be reasonable to apply them throughout the -30 to -50 C temperature range considered by the theory.

Heymsfield, Andrew J.↗

NASA NTRS1994

Transient nucleate pool boiling in microgravity: Some initial results

Variable gravity provides an opportunity to test the understanding of phenomena which are considered to depend on buoyancy, such as nucleate pool boiling. The active fundamental research in nucleate boiling has sought to determine the mechanisms or physical processes responsible for its high effectiveness, manifested by the high heat flux levels possible with relatively low temperature differences. Earlier research on nucleate pool boiling at high gravity levels under steady conditions demonstrated quantitatively that the heat transfer is degraded as the buoyancy normal to the heater surfaced increases. Correspondingly, it was later shown, qualitatively for short periods of time only, that nucleate boiling heat transfer is enhanced as the buoyancy normal to the heater surface is reduced. It can be deduced that nucleate pool boiling can be sustained as a quasi-steady process provided that some means is available to remove the vapor generated from the immediate vicinity of the heater surface. One of the objectives of the research, the initial results of which are presented here, is to quantify the heat transfer associated with boiling in microgravity. Some quantitative results of nucleate pool boiling in high quality microgravity (a/g approximately 10(exp -5)) of 5s duration, obtained in an evacuated drop tower, are presented here. These experiments were conducted as precursors of longer term space experiments. A transient heating technique is used, in which the heater surface is a transparent gold film sputtered on a qua rtz substrate, simultaneously providing the mean surface temperature from resistance thermometry and viewing of the boiling process both from beneath and across the surface. The measurement of the transient mean heater surface temperature permits the computation, by numerical means, of the transient mean heat transfer coefficient. The preliminary data obtained demonstrates that a quasi-steady boiling process can occur in microgravity if the bulk liquid subcooling is sufficiently high and if the imposed heat flux is sufficiently low. This is attributed to suface tension effects at the liquid-vapor-solid junction causing rewetting to take place, sustaining the nucleate boiling. Otherwise, dryout at the heater surface will occur, as observed.

Merte, Herman, Jr.↗

NASA NTRS1994

Ice nucleation in the upper troposphere: Sensitivity to aerosol number density, temperature, and cooling rate

We have investigated the processes that control ice crystal nucleation in the upper troposphere using a numerical model. Nucleation of ice resulting from cooling was simulated for a range of aerosol number densities, initial temperatures, and cooling rates. In contrast to observations of stratus clouds, we find that the number of ice crystals that nucleate in cirrus is relatively insensitive to the number of aerosols present. The ice crystal size distribution at the end of the nucleation process is unaffected by the assumed initial aerosol number density. Essentially, nucleation continues until enough ice crystals are present such that their deposition growth rapidly depletes the vapor and shuts off any further nucleation. However, the number of ice crystals nucleated increases rapidly with decreasing initial temperature and increasing cooling rate. This temperature dependence alone could explain the large ice crystal number density observed in very cold tropical cirrus.

Jensen, E. J.↗

NASA NTRS1997

SUCCESS Evidence for Cirrus Cloud Ice Nucleation Mechanisms

During the SUCCESS mission, several measurements were made which should improve our understanding of ice nucleation processes in cirrus clouds. Temperature and water vapor concentration were made with a variety of instruments on the NASA DC-8. These observations should provide accurate upper tropospheric humidities. In particular, we will evaluate what humidities are required for ice nucleation. Preliminary results suggest that substantial supersaturations frequently exist in the upper troposphere. The leading-edge region of wave-clouds (where ice nucleation occurs) was sampled extensively at temperatures near -40 and -60C. These observations should give precise information about conditions required for ice nucleation. In addition, we will relate the observed aerosol composition and size distributions to the ice formation observed to evaluate the role of soot or mineral particles on ice nucleation. As an alternative technique for determining what particles act as ice nuclei, numerous samples of aerosols inside ice crystals were taken. In some cases, large numbers of aerosols were detected in each crystal, indicating that efficient scavenging occurred. Analysis of aerosols in ice crystals when only one particle per crystal was detected should help with the ice nucleation issue. Direct measurements of the ice nucleating activity of ambient aerosols drawn into airborne cloud chambers were also made. Finally, measurements of aerosols and ice crystals in contrails should indicate whether aircraft exhaust soot particles are effective ice nuclei.

Jensen, Eric↗

NASA NTRS2015

Thermodynamic Derivation of the Activation Energy for Ice Nucleation

Cirrus clouds play a key role in the radiative and hydrological balance of the upper troposphere. Their correct representation in atmospheric models requires an understanding of the microscopic processes leading to ice nucleation. A key parameter in the theoretical description of ice nucleation is the activation energy, which controls the flux of water molecules from the bulk of the liquid to the solid during the early stages of ice formation. In most studies it is estimated by direct association with the bulk properties of water, typically viscosity and self-diffusivity. As the environment in the ice-liquid interface may differ from that of the bulk, this approach may introduce bias in calculated nucleation rates. In this work a theoretical model is proposed to describe the transfer of water molecules across the ice-liquid interface. Within this framework the activation energy naturally emerges from the combination of the energy required to break hydrogen bonds in the liquid, i.e., the bulk diffusion process, and the work dissipated from the molecular rearrangement of water molecules within the ice-liquid interface. The new expression is introduced into a generalized form of classical nucleation theory. Even though no nucleation rate measurements are used to fit any of the parameters of the theory the predicted nucleation rate is in good agreement with experimental results, even at temperature as low as 190 K, where it tends to be underestimated by most models. It is shown that the activation energy has a strong dependency on temperature and a weak dependency on water activity. Such dependencies are masked by thermodynamic effects at temperatures typical of homogeneous freezing of cloud droplets; however, they may affect the formation of ice in haze aerosol particles. The new model provides an independent estimation of the activation energy and the homogeneous ice nucleation rate, and it may help to improve the interpretation of experimental results and the development of parameterizations for cloud formation.

Cirrus clouds↗

DOE OSTI2016

Experimental investigation on the phenomena around the onset nucleate boiling during the impacting of a droplet on the hot surface

Onset of nucleate boiling of a droplet when impacted onto hot surface was investigated. Three kinds of surfaces, normal stainless steel (NSS), stainless steel with TiO{sub 2} coating (UVN), and stainless steel with TiO{sub 2} coating and radiated by ultraviolet ray were employed to examine the effect of wettability. The droplet size was 2.4 mm diameter, and dropped under different We number. The image is generated by high speed camera with the frame speed of 1000 fps. The boiling conditions are identified as natural convection, nucleate boiling, critical heat flux, transition, and film boiling. In the present report, the discussion will be focused on the beginning of nucleate boiling on the droplet. Nucleate boiling occurs when bubbles are generated. These bubbles are probably caused by nucleation on the impurities within the liquid rather than at nucleation sites on the heated surface because the bubbles appear to be in the bulk of the liquid instead of at the liquid-solid interface. In addition, the smaller the contact angle, the fastest the boiling.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Ice-nucleating agents in sea spray aerosol identified and quantified with a holistic multimodal freezing model

Sea spray aerosol (SSA) is a widely recognized important source of ice-nucleating particles (INPs) in the atmosphere. However, composition-specific identification, nucleation processes, and ice nucleation rates of SSA-INPs have not been well constrained. Microspectroscopic characterization of ambient and laboratory-generated SSA confirms that water-borne exudates from planktonic microorganisms composed of a mixture of proteinaceous and polysaccharidic compounds act as ice-nucleating agents (INAs). These data and data from previously published mesocosm and wave channel studies are subsequently used to further develop the stochastic freezing model (SFM) producing ice nucleation rate coefficients for SSA-INPs. The SFM simultaneously predicts immersion freezing and deposition and homogeneous ice nucleation by SSA particles under tropospheric conditions. Predicted INP concentrations agree with ambient and laboratory measurements. In addition, this holistic freezing model is independent of the source and exact composition of the SSA particles, making it well suited for implementation in cloud and climate models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2014

Investigating ice nucleation in cirrus clouds with an aerosol-enabled Multiscale Modeling Framework

In this study, an aerosol-dependent ice nucleation scheme [Liu and Penner, 2005] has been implemented in an aerosol-enabled multi-scale modeling framework (PNNL MMF) to study ice formation in upper troposphere cirrus clouds through both homogeneous and heterogeneous nucleation. The MMF model represents cloud scale processes by embedding a cloud-resolving model (CRM) within each vertical column of a GCM grid. By explicitly linking ice nucleation to aerosol number concentration, CRM-scale temperature, relative humidity and vertical velocity, the new MMF model simulates the persistent high ice supersaturation and low ice number concentration (10 to 100/L) at cirrus temperatures. The low ice number is attributed to the dominance of heterogeneous nucleation in ice formation. The new model simulates the observed shift of the ice supersaturation PDF towards higher values at low temperatures following homogeneous nucleation threshold. The MMF models predict a higher frequency of midlatitude supersaturation in the Southern hemisphere and winter hemisphere, which is consistent with previous satellite and in-situ observations. It is shown that compared to a conventional GCM, the MMF is a more powerful model to emulate parameters that evolve over short time scales such as supersaturation. Sensitivity tests suggest that the simulated global distribution of ice clouds is sensitive to the ice nucleation schemes and the distribution of sulfate and dust aerosols. Simulations are also performed to test empirical parameters related to auto-conversion of ice crystals to snow. Results show that with a value of 250 μm for the critical diameter, Dcs, that distinguishes ice crystals from snow, the model can produce good agreement to the satellite retrieved products in terms of cloud ice water path and ice water content, while the total ice water is not sensitive to the specification of Dcs value.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2019

Suppression of Void Nucleation in High-Purity Aluminum via Dynamic Recrystallization

The process of ductile fracture in metals often begins with void nucleation at second-phase particles and inclusions. Previous studies of rupture in high-purity face-centered-cubic metals, primarily aluminum (Al), concluded that second-phase particles are necessary for cavitation. A recent study of tantalum (Ta), a body-centered-cubic metal, demonstrated that voids nucleate readily at deformation-induced dislocation boundaries. These same features form in Al during plastic deformation. This study investigates why void nucleation was not previously observed at dislocation boundaries in Al. Here, we demonstrate that void nucleation is impeded in Al by room-temperature dynamic recrystallization (DRX), which erases these boundaries before voids can nucleate at them. If dislocation cells reform after DRX and before specimen separation by necking, voids nucleation is observed. These results indicate that dislocation substructures likely plays an important role in ductile rupture.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Experimental study on bubble dynamics and wall heat transfer arising from a single nucleation site at subcooled flow boiling conditions – Part 2: Data analysis on sliding bubble characteristics and associated wall heat transfer

In this second of two companion papers presents an analysis of sliding bubble and wall heat transfer parameters measured during subcooled boiling in a square, vertical, upward flow channel. Bubbles were generated only from a single nucleation site for better observation of both the sliding bubbles’ characteristics and their impact on wall heat transfer through optical measurement techniques. Specific interests include: (i) bubbles departure and subsequent growth while sliding, (ii) bubbles release frequency, (iii) coalescence of sliding bubbles, (iv) sliding bubbles velocity, (v) bubbles size distribution and (vi) wall heat transfer influenced by sliding bubbles. Our results showed that sliding bubbles involve two distinct growth behaviors: (i) at low mass fluxes, sliding bubbles grew fast near the nucleation site, subsequently shrank, and then grew again, (ii) as mass flux increased, however, sliding bubbles grew more steadily. The bubbles originating from the single nucleation site coalesced frequently while sliding, which showed close relation with bubbles release frequency. The sliding bubble velocity near the nucleation site consistently decreased by increasing mass flux, while the observation often became reversed as the bubbles slid downstream due to the effect of interfacial drag. The sliding bubbles moved faster than the local liquid (i.e., ur<0) at low mass flux conditions, but it became reversed as the mass flux increased. The size distribution of sliding bubbles followed Gaussian distribution well both near and far from the nucleation site. The standard deviation of bubble size varied insignificantly through sliding compared to the changes in mean bubble size. Lastly, the sliding bubbles enhanced the wall heat transfer and the effect became more noticeable as inlet subcooling/mass flux decreased or wall heat flux increased. Particularly, the sliding bubble characteristics such as bubble growth behavior observed near the nucleation site played a dominant role in determining the ultimate level of wall heat transfer enhancement within the test channel.

42 ENGINEERING↗

DOE OSTI2021

Solution and Interface Structure and Dynamics in Geochemistry: Gateway to Link Elementary Processes to Mineral Nucleation and Growth

Our understanding of the process of mineral nucleation is starting to evolve from the solely thermodynamical aspects in classical nucleation theory toward a mechanistic study of reactions influenced by solvation structures of ions and their dynamics. A knowledge of how these atomic and molecular interactions respond to changing solution composition and/or the nature of an interface will form a fundamental foundation to understand rate-limiting reactions and processes for nucleation and growth. Here, we review recent advances from multidisciplinary experimental and computational approaches of the structure and dynamics of aqueous solutions and mineral–liquid interfaces that will influence rates of nucleation (and growth behavior) both homogeneously in aqueous solutions and heterogeneously at mineral–liquid interfaces. Furthermore, these processes include structure (and extent) of solute clustering, solvent degrees of freedom, and the presence of noninnocent charge-balancing ions, all of which can drive the selectivity and exert control over nucleation mechanisms. Similar controlling reactions can also occur at interfaces with the added complexities of how solute ions interact with and assemble on surface sites and use different mechanisms from bulk solutes, such as lateral solvent exchanges between distinct surface sites. To gain a predictive understanding of nucleation chemistry, we emphasize several key knowledge gaps that will need to be addressed in this field and highlight the importance of combining computations and experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

In Situ Observations of Barium Sulfate Nucleation in Nanopores

In this work, the nucleation and growth of barium sulfate in nanoporous silica was investigated using in situ small-angle X-ray scattering and X-ray pair distribution function analysis, together with ex situ transmission and scanning transmission electron microscopy (TEM and STEM) imaging. We found that crystalline barite formation in micropores is likely preceded by a nonbulk barite phase in the nanopores, indicating a possible nonclassical nucleation pathway for barium sulfate under confinement. The nucleation of barium sulfate inside the nanopores stopped at ~12% of the pores filled and was seemingly limited by the formation of crystals near the exterior of the silica particles, which likely blocked subsequent solute transport into the interior of the nanopores. The growth rate of barium sulfate was fit using the Johnson–Mehl–Avrami–Kolmogorov equation and constrained using a growth rate of barite of ~1.0 × 10 –7 mol/m 2 /s, obtained from previous studies, but is consistent with TEM and STEM observations made here. The inferred nucleation rate of barium sulfate inside nanopores is estimated to be on the order of 1.0 × 10 9 nuclei/m 2 /s, which is 2 orders of magnitude higher than previous measurements on a planar silica substrate (~1.0 × 10 7 nuclei/m 2 /s). This implies that the ability of silica nanopores to promote barium sulfate nucleation is sufficiently high as to create a potentially self-limiting condition, where the nucleation reaction is shut down prematurely because rapid growth blocks reactant transport.

36 MATERIALS SCIENCE↗