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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Ice Nucleation in the Tropical Tropopause Layer: Implications for Cirrus Occurrence, Cirrus Microphysical Properties, and Dehydration of Air Entering the Stratosphere

Recent laboratory experiments have advanced our understanding of the physical properties and ice nucleating abilities of aerosol particles atlow temperatures. In particular, aerosols containing organics will transition to a glassy state at low temperatures, and these glassy aerosols are moderately effective as ice nuclei. These results have implications for ice nucleation in the cold Tropical Tropopause Layer (TTL; 13-19 km). We have developed a detailed cloud microphysical model that includes heterogeneous nucleation on a variety of aerosol types and homogeneous freezing of aqueous aerosols. This model has been incorporated into one-dimensional simulations of cirrus and water vapor driven by meteorological analysis temperature and wind fields. The model includes scavenging of ice nuclei by sedimenting ice crystals. The model is evaluated by comparing the simulated cloud properties and water vapor concentrations with aircraft and satellite measurements. In this presentation, I will discuss the relative importance of homogeneous and heterogeneous ice nucleation, the impact of ice nuclei scavenging as air slowly ascends through the TTL, and the implications for the final dehydration of air parcels crossing the tropical cold-point tropopause and entering the tropical stratosphere.

tropopause↗
DOE OSTI2023

Nucleation dependence of atomic layer deposition on diamond surface termination

Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. Here, in this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of the surface, having sufficient sensitivity to distinguish between the common diamond (001) surface termination types and passivate these interfaces as desired. We selected diamond substrates exhibiting both smooth and anomalously rough surfaces to probe the effect of morphology on ALD nucleation. We use high resolution in situ spectroscopic ellipsometry to monitor the surface reaction with sub-angstrom resolution, to evaluate the nucleation of an ALD Al 2 O 3 process as a function of different ex and in situ treatments to the diamond surface. In situ water dosing and high vacuum annealing provided the most favorable environment for nucleation of dimethylaluminum isopropoxide and water ALD. Hydrogen termination passivated both smooth and rough surfaces while triacid cleaning passivated the smooth surface only, with striking effectiveness.

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

Effect of Sn microalloying on the nucleation of L1 2 Al 3 Zr precipitates in a dilute aluminum-zirconium alloy

While L1 2 -Al 3 Zr nanoprecipitates provide a balance between strengthening and good electrical conductivity, the precipitation of L1 2 -Al 3 Zr in aluminum requires aggressive heat treatments. An improved age-hardening response was observed during isochronal aging of an Al-0.24Zr (wt%) alloy when microalloyed with Sn. A new mechanism termed Low melting point Element-Assisted Nucleation (LEAN) is proposed to explain the lower temperature nucleation of L1 2 -Al 3 Zr precipitates observed in this alloy based on the addition of a low melting point element, such as Sn. Characterization verified the first-principles density functional theory prediction that Zr and Sn atoms cluster during homogenization owing to the favorable binding energy of Zr-Sn-vacancy triplets. Direct microstructural observations revealed these clusters form Sn nanoprecipitates that assist the nucleation of L1 2 -Al 3 Zr at 200°C, where L1 2 -Al 3 Zr precipitation is not expected due to the low diffusivity of Zr atoms in Al. At higher temperatures (≳350°C), the acceleration of L1 2 -Al 3 Zr precipitation is driven by faster Zr diffusion in Al with Sn microalloying and the nuclei formed via the LEAN mechanism. In conclusion, this combination of mechanisms explains the improvement in age hardening through L1 2 -Al 3 Zr precipitation with Sn microalloying.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Direct observation of key aluminum hydroxide prenucleation oligomers for gibbsite nucleation and crystallization in sodium aluminate solution by liquid ToF-SIMS

The mechanism of gibbsite (aluminum hydroxide) crystallization from highly alkaline solutions such as Bayer liquors remains poorly understood, where aluminum (Al) transforms from largely tetrahedrally coordinated aluminate monomers in sodium aluminate solutions into a network of octahedra in gibbsite crystals. A variety of traditional analytical approaches applied to this system do not readily reveal the presence of higher-order oligomeric intermediates. To overcome this limitation, we employed in-situ liquid Time-of-Flight Secondary Ion Mass Spectrometry (ToF-SIMS) to examine the Al species present in concentrated sodium aluminate solutions favoring crystallization of gibbsite or sodium aluminate. A complex mixture of Al oligomers was found. By comparing the change in the relative concentration of Al oligomers with +1 and -1 charge, we were able to identify three major Al oligomer candidates, iso-tetramers, iso-pentamers, and cyclic-hexamers, for the nucleation and crystallization of gibbsite. The concentrations of iso-tetramers and iso-pentamers significantly surpass those of cyclic-hexamers. Time-dependent in-situ Raman spectroscopy analysis indicated that the appearance of gibbsite coincided with the peak concentration of these oligomers. The Density-functional theory (DFT) calculation suggests that the formation of iso-oligomers is more favorable than that of cyclic-hexamers. The combined results suggest that iso-tetramers and iso-pentamers play the most substantial role in the nucleation and growth of gibbsite in the sodium aluminate solutions. Our findings also suggest that the oligomers that promote gibbsite crystallization are more stable in dilute sodium aluminate solutions, making these solutions particularly suitable for efficient gibbsite crystallization. In conclusion, our study fills a major knowledge gap in understanding Al speciation that leads to the nucleation and crystallization of gibbsite in concentrated sodium aluminate solutions.

Bayer liquor↗
DOE OSTI2020

Nucleation and growth of α phase in a metastable β-Titanium Ti-5Al-5Mo-5V-3Cr alloy: Influence from the nano-scale, ordered-orthorhombic O" phase and α compositional evolution

We investigated the nucleation and growth of α precipitates in the presence of nano-scale, titanium-rich, ordered-orthorhombic O" precipitates formed during heating at 5 °C/min to 400 °C in a metastable β-Ti alloy, Ti-5Al-5Mo-5V-3Cr. The O" precipitates are found to assist α nucleation by serving as preferential nucleation sites. In the very initial stages of its precipitation, the α phase is found to have formed via a coupled diffusional-displacive mode as titanium-rich plates. At this stage, aluminum partitions equally between the β matrix and the growing α precipitates, but slowly diffuses up-hill into the α phase during isothermal aging at 400 °C for 15 h. The interplay between such pre-formed metastable phases and α can be exploited to tailor the microstructure, by refining the α distribution, and consequently improve the mechanical properties of β-Ti alloys. Finally, our work paves the way for exploiting this cascade of metastable phases for further microstructural engineering of β-Ti alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Indium–Poly(carboxylic acid) Ligand Interactions Modify InP Quantum Dot Nucleation and Growth

Size control through precursor reactivity in InP quantum dot (QD) synthesis has been difficult due to the presence of kinetically persistent InP clusters when using conventional indium carboxylate and tris(trimethylsilyl)phosphine chemistry. However, the advent of indium halide/aminophosphine-based synthesis creates new opportunities to harness precursor design to impact nucleation and growth. Driven to further explore indium coordination as a synthetic handle in InP QD synthesis, we examined the effect of a strongly chelating anion on the nucleation and growth of InP QDs. Increasing the equivalents of metal-chelating aminopoly(carboxylic acid) EDTA ([CH 2 N(CH 2 CO 2 H) 2 ] 2 ) (0–0.75 equiv per indium) is found to decrease the final diameter of InP QDs from 4.5 to 2.3 nm by lowering the initial InP growth rate. This size trend is rationalized by invoking a continuous nucleation model. Control experiments carried out with substoichiometric equivalents of indium do not exhibit a drastic size decrease, pointing to complex effects of EDTA on the indium precursor reactivity. By 1 H NMR spectroscopy, EDTA is identified to form an octahedral complex with indium that is less reactive. Furthermore, this competitive decrease in reactivity and in the effective concentration of indium precursor is proposed to suppress the initial InP growth rates and consequently decrease the final size of the nanocrystals.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Promotion of CaCO 3 Nucleation by Carboxyl- and Amine-Terminated Peptoid Nanotubes

The use of surfaces to promote heterogeneous nucleation of CaCO 3 has been extensively studied to better understand natural processes of biomineralization, to develop bioinspired approaches for synthesizing composite materials with diverse functionalities, and as a route toward accelerating CO 2 mineralization. Peptoids have emerged as a material of particular interest, because they offer tunable side chain chemistry while maintaining a constant long-range self-assembled architecture. Here, in this work, we investigate the ability of films of self-assembled -NH 2 and −COOH terminated peptoid nanotubes to promote the nucleation of CaCO 3 . Using a combination of atomic force, scanning electron, and optical microscopy, we find that interwoven films of nanotubes formed from peptoids with -NH 2 side chains promote the preferential formation of vaterite with the (001) plane parallel to the film and exhibit a lower interfacial energy than that reported for inorganic surfaces. In contrast, the film of −COOH-functionalized peptoid nanotubes is a much stronger promoter, giving a particle density 5 orders of magnitude larger than for the -NH 2 terminated peptoid nanotubes and enabling complete coverage of individual peptoid tubes with CaCO 3 nanoparticles that results in a composite material with a 50-fold increase in Young’s modulus. Thus, interwoven films of peptoid nanotubes provide a useful platform for investigating the impact of specific chemical groups on nucleation and offer potential application to accelerated mineralization of CO 2 for removal from the environment or modulation of mineralogy and properties of carbonate-based building materials.

carbon nanotubes↗
DOE OSTI2025

Probing the Effects of Dimethyl Aluminum Isopropoxide Surface Reaction Byproducts on Atomic Layer Deposition Nucleation

Atomic layer deposition (ALD) processes that leverage a myriad of metal–organic and complementary reactant combinations have been identified to realize precise and conformal thin film growth. However, the effects of the ALD reaction byproducts on nucleation and growth mechanisms are rarely considered. Site-selective ALD processes provide an opportunity for the detailed investigation of uniform surface sites with atomistic accuracy. Intentional pretreatment with a known ALD reaction byproduct – isopropanol – enables a significant improvement in the nucleation rate reproducibility of dimethylaluminum isopropoxide and water ALD on rutile TiO 2 (110). In situ spectroscopic ellipsometry reveals a partially reversible byproduct binding that is site-selective for TiO 2 (110) surface oxygen vacancies. First-principles calculations reveal surface site-specific thermodynamics for adsorption of isopropanol and water that may influence ALD nucleation. In conclusion, the sensitivity of site-selective ALD motivates consideration of secondary surface reactions when designing precision deposition processes, including area- or site-selective ALD reactions.

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

Small Molecule Inhibitor-Modulated Al 2 O 3 Atomic Layer Deposition on Monolayer MoS 2 for Controlled Nucleation

The integration of ultrathin dielectrics on two-dimensional (2D) semiconductors is essential for advancing beyond-Si electronics. However, the intrinsic inertness of van der Waals 2D basal planes remains a primary bottleneck to achieving uniform dielectric nucleation and growth. Here, in this study, we introduce a small molecule inhibitor (SMI)-modulated thermal atomic layer deposition (ALD) strategy, exemplified by aluminum oxide (Al 2 O 3 ) ALD on monolayer molybdenum disulfide (1L MoS 2 ) with acetic acid (HAc) SMI. The ABC-type sequence comprises HAc inhibitor (A), trimethylaluminum (TMA) precursor (B), and deionized H 2 O coreactant (C). In situ quartz crystal microbalance (QCM) studies reveal robust HAc adsorption on Al 2 O 3 and suppression of subsequent oxide growth on HAc-passivated surfaces. When applied to 1L MoS 2 , this inhibitory pathway enables HAc to selectively passivate nascent Al 2 O 3 nuclei formed on the MoS 2 surface, limiting their three-dimensional (3D) island coarsening and redirecting precursor adsorption toward the uncovered basal plane. Consequently, nearly continuous ultrathin (∼1.5 nm) Al 2 O 3 films are achieved on 1L MoS 2 with markedly improved uniformity compared to standard Al 2 O 3 ALD using TMA and H 2 O, as validated by atomic force microscopy (AFM), cross-sectional scanning transmission electron microscopy (STEM), and energy-dispersive X-ray spectroscopy (EDS). Density functional theory (DFT) calculations further provide atomistic insight into HAc-modulated Al 2 O 3 nucleation, corroborating the energetic preference of HAc for Al 2 O 3 over MoS 2 and attenuated TMA adsorption on HAc-passivated surfaces. Spatially resolved Raman spectroscopy also confirms that the HAc-modulated process preserves the structural integrity of 1L MoS 2 , with only minimal strain and doping perturbations observed after dielectric deposition. This SMI-modulated approach offers a broadly applicable framework for controlling ALD nucleation across various inhibitors, ALD chemistries, and 2D materials, opening opportunities for reliable dielectric integration in next-generation nanoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Understanding Metal–Organic Framework Nucleation from a Solution with Evolving Graphs

A mechanistic understanding of metal–organic framework (MOF) synthesis and scale-up remains underexplored due to the complex nature of the interactions of their building blocks. In this work, we investigate the collective assembly of building units at the early stages of MOF nucleation, using MIL-101(Cr) as a prototypical example. Using large-scale molecular dynamics simulations, we observe that the choice of solvent (water and N,N-dimethylformamide), the introduction of ions (Na+ and F–) and the relative populations of MIL-101(Cr) half-secondary building unit (half-SBU) isomers have a strong influence on the cluster formation process. Additionally, the shape, size, nucleation and growth rates, crystallinity, and short and long-range order largely vary depending on the synthesis conditions. We evaluate these properties as they naturally emerge when interpreting the self-assembly of MOF nuclei as the time evolution of an undirected graph. Solution-induced conformational complexity and ionic concentration have a dramatic effect on the morphology of clusters emerging during assembly. While pure solvents lead to the rapid formation of a small number of large clusters, the presence of ions in aqueous solutions results in smaller clusters and slower nucleation. This diversity is captured by the key features of the graph representation. Principle component analysis on graph properties reveals that only a small number of molecular descriptors is needed to deconvolute MOF self-assembly. Furthermore, descriptors such as the average coordination number between half-SBUs and fractal dimension are of particular interest as they can be can be followed experimentally by techniques like by time-resolved spectroscopy. Ultimately, graph theory emerges as an approach that can be used to understand complex processes revealing molecular descriptors accessible by both simulation and experiment.

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

Thermodynamic Control of Interface Directs MnO 2 Nucleation Chemistry for Dense and Conformal Electrodeposition

Manganese dioxide (MnO 2 ) is widely recognized as a promising material for high-energy-density energy storage systems due to its broad applicability and facile electrodeposition. However, achieving uniform, thin, and high-mass-loading MnO 2 coatings on high-surface-area electrodes remains a significant challenge. Conventional electrodeposition methods typically yield nonuniform, thick layers with poor conductivity and limited material utilization, restricting their practical use. Here, we uncover a thermodynamically engineered vanadyl/pervanadyl (VO 2+ /VO 2 + ) interface that fundamentally reshapes MnO 2 electrodeposition chemistry, enabling highly uniform and dense coatings. Here, combining in situ AFM measurement, Classical Nucleation Theory, and Johnson–Mehl–Avrami–Kolmogorov modeling, we show that this interface reduces early-stage detectable MnO 2 island size by 35-fold and shifts the MnO 2 growth from diffusion-limited to reaction-limited progressive nucleation. This thermodynamically controlled interface yields highly dense and conformal MnO 2 films with record-high mass loading of 241 mg cm –2 (1607 mg cm –3 ) on 3D-printed graphene aerogels, without compromising porosity or inducing thickness gradient. As a prototype demonstration, the resulting MnO 2 electrodes deliver record-setting volumetric performance in both capacitors (106 F cm –3 ) and Zn//MnO 2 pouch cells (162 mAh cm –3 ). Beyond energy storage, our findings demonstrate the significance of thermodynamic interface control in MnO 2 nucleation chemistry for achieving dense and uniform coatings on various substrates, with implications for electrocatalysis, semiconductor processing, and advanced materials manufacturing.

Batteries↗
DOE OSTI2022

Two-step nucleation of the Earth’s inner core

Significance Understanding the formation of the Earth’s inner core is essential to understanding the geodynamo and Earth's history. However, recent attempts to explain the initial solidification of the inner core have been unsuccessful. The supercooling necessary to form hcp iron is unrealistically large and creates the “inner core nucleation paradox.” Our work demonstrates that molten iron can crystallize via a two-step nucleation process involving the intermediate bcc phase under core conditions. This mechanism significantly reduces the required undercooling necessary to nucleate solid iron. This work also suggests that bcc and hcp iron have similar free energies at pressures near the inner core center.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Progress Toward Simulating Departure from Nucleate Boiling at High-Pressure Applications with Selected Wall Boiling Closures

Recently, a Eulerian-based two-fluid computational fluid dynamics (CFD) framework with a wall heat flux partitioning approach has been intensively investigated for departure from nucleate boiling (DNB) simulation under the U.S. Department of Energy–funded Consortium for Advanced Simulation of Light Water Reactors (CASL) program. Understanding of the DNB characteristics over a range of pressurized water reactor–like operating conditions and accurate prediction of boiling crisis in the nuclear power system have been grand challenges because of the large impact of DNB on reactor safety and operational economics. The ultimate goal of this task in the CASL program is to introduce a robust multiphase CFD–based DNB modeling framework that is capable of characterizing an entire boiling history in which the wall boiling mode experiences the following through multiple stages of heat transfer mode: (1) single-phase convective heat transfer, (2) nucleate boiling heat transfer, and (3) identification of the departure of nucleate boiling. To validate the CASL boiling model, we have benchmarked simulated DNB over three different flow channel configurations (pipe flow, 5 × 5 fuel bundle with mixing vane tests, and 5 × 5 fuel bundle without mixing vane tests) against experimental measurements, and the validation result with open literature is reported. The DNB detection criteria in the simulation are checked by monitoring the peak wall temperature, wall dryout factor, and net energy balance. In addition to the DNB performance test, some preliminary sensitivity results on closure model selection are reported to address the prediction capability of local void profile against measurements. The boiling simulation tested in this study exhibits a maximum deviation of 24% from the measured DNB value in a high-pressure (i.e., 138 bars) subcooled pipe flow test. The ranges of operating conditions are as follows: 1650 to 2650 kg/m 2 ·s for mass flux and 8.5 to 96 K for subcooled inlet temperature. The deviation is even reduced to 7% when the subcooled temperature is less than 40 K. Besides accuracy, base practice guidelines for DNB detection criteria are tested by monitoring three simulation variables: (1) maximum wall temperature, (2) wall dryout factor (i.e., K-value), and (3) energy balance. Numerical robustness of DNB simulation is largely achieved in most of the validation test except for a few high subcooled test cases.

42 ENGINEERING↗
DOE OSTI2022

The missing base molecules in atmospheric acid–base nucleation

Abstract Transformation of low-volatility gaseous precursors to new particles affects aerosol number concentration, cloud formation and hence the climate. The clustering of acid and base molecules is a major mechanism driving fast nucleation and initial growth of new particles in the atmosphere. However, the acid–base cluster composition, measured using state-of-the-art mass spectrometers, cannot explain the measured high formation rate of new particles. Here we present strong evidence for the existence of base molecules such as amines in the smallest atmospheric sulfuric acid clusters prior to their detection by mass spectrometers. We demonstrate that forming (H2SO4)1(amine)1 is the rate-limiting step in atmospheric H2SO4-amine nucleation and the uptake of (H2SO4)1(amine)1 is a major pathway for the initial growth of H2SO4 clusters. The proposed mechanism is very consistent with measured new particle formation in urban Beijing, in which dimethylamine is the key base for H2SO4 nucleation while other bases such as ammonia may contribute to the growth of larger clusters. Our findings further underline the fact that strong amines, even at low concentrations and when undetected in the smallest clusters, can be crucial to particle formation in the planetary boundary layer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Nucleation of Grain Boundary Phases

Here, we derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is necessarily a dislocation as well as an elastic line force due to the jump in GB stresses. The theory provides analytic forms for the elastic interactions and the core energy of the GB phase junction that, along with the change in GB energy, determines the nucleation barrier. We apply the resulting nucleation model to simulations of GB phase transformations in tungsten. Our theory explains why under certain conditions GBs cannot spontaneously change their structure even to a lower energy state.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Controlling selective nucleation and growth of dysprosium islands on graphene by metal intercalation

We report metal intercalation is an effective method to modify the physical and chemical properties of low-dimensional systems such as epitaxial graphene. Here, we show that the nucleation and growth of metal nanostructures on epitaxial graphene on SiC(0001) can be dramatically changed by metal intercalation. Using scanning tunneling microscopy experiments, we demonstrate that dysprosium (Dy) metal islands are selectively nucleated on the area with Dy intercalation under both graphene and carbon buffer layers, while the adjacent area with only buffer layer intercalated remains relatively bare. Using first-principles calculations based on density functional theory, we show that adsorption of Dy adatom on the preferred nucleation area is energetically more favorable than on other areas. Moreover, changes in the electronic structure and the interlayer spacing upon Dy intercalation obtained from our calculations are also consistent with experimental observations. Our results indicate that metal intercalation is a promising way to manipulate the interaction between graphene and deposited adatoms.

2-dimensional systems↗
DOE OSTI2025

Implications of Aerosol Physicochemical Properties Including Ice Nucleation at ARM Mega Sites for Improved Understanding of Microphysical Atmospheric Cloud Processes (Final Technical Report)

Continuous, long-term measurements of atmospheric ice-nucleating particles (INPs) that influence clouds and precipitation were conducted to investigate the abundance and variability of ground-level INPs across the world. Three field campaigns were organized by the DOE Atmospheric Radiation Measurement (ARM) program, including Examining INP from Southern Great Plains (ExINP-SGP, 2019), Examining INP from Eastern North Atlantic (ExINP-ENA, 2020 – 2021), and Examining INP from North Slope of Alaska (ExINP-NSA, 2021 – 2024). Additional small-scale supporting field experiments were performed in 2019 and 2021 to collect airborne particulate matter at SGP for complementary laboratory characterization of the particles’ physical and chemical properties [Aerosol-Ice Formation Closure Pilot Study (AEROICESTUDY), 2019; ExINP-SGP II, 2021]. In these studies, the PI’s team measured INP concentration with both real-time and laboratory measurements in a wide range of freezing temperatures ($T$ from 0 °C to about –30 °C). This project elucidated spatial variability and seasonality in the abundance of immersion mode active INPs across three ARM sites using a single instrument, a Portable Ice Nucleation Experiment (PINE) chamber version 03 (PINE-03 hereafter). Collocated aerosol and meteorological data were analyzed to assess the correlation between ambient INP abundance, air mass origin region, and meteorological variability. Our findings suggest very high freezing efficiency of INPs at the NSA site across the measured temperatures (ice nucleation active surface site density, $n_s(T)$, $\approx 2 \times 10^{8} - 10^{10}$ m -2 for from –16 to –31 °C), which is a factor of 10 – 1000 times greater efficiency as compared to that found in the previous mid-latitude INP measurements in autumn using the same instrument; surprisingly high INP abundance ($\ge 1 \text{ L}^{-1}$ at –25 °C) for the examined temperatures throughout the year that PINE-03 did not measure at other sites; and high INP concentration in spring, possibly related to arctic haze episodes.

58 GEOSCIENCES↗
DOE OSTI2021

Understanding Solid Electrolyte Interphase Nucleation and Growth on Lithium Metal Surfaces

Experiments and theory are needed to decode the exact structure and distribution of components of a passivation layer formed at the anode surface of Li metal batteries, known as the Solid Electrolyte Interphase (SEI). Due to the inherent dynamic behavior as well as the lithium reactivity, the SEI structure and its growth mechanisms are still unclear. This study uses molecular simulation and computational chemistry tools to investigate the initial nucleation and growth dynamics of LiOH and Li2O that provide us with thermodynamics and structural information about the nucleating clusters of each species. Following the most favorable pathways for the addition of each of the components to a given nascent SEI cluster reveals their preferential nucleation mechanisms and illustrates different degrees of crystallinity and electron density distribution that are useful to understand ionic transport through SEI blocks.

25 ENERGY STORAGE↗