Search NASA⌕ Search

SEARCH · Search NASA

Results for “triple coupling”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Photophysical Properties and Electronic Structure of Hydroporphyrin Dyads Exhibiting Strong Through-Space and Through-Bond Electronic Interactions

Electronic interactions between tetrapyrroles are utilized in natural photosynthetic systems to tune the light-harvesting and energy/charge-transfer processes in these assemblies. Such interactions also can be employed to tailor the electronic properties of tetrapyrrolic dyads and larger arrays for use in materials science and biomedical research. Here we have utilized static and time-resolved optical spectroscopy to characterize the optical absorption and emission properties of a set of chlorin and bacteriochlorin dyads with varied degrees of through-bond (TB) and through-space (TS) interactions between the constituent macrocycles. The dyads consist of two chlorins or two bacteriochlorins joined by a linker that utilizes a triple-double-triple bond (enediyne) motif in which the double bond portion is a ester-substituted ethylene or o-phenylene unit. The photophysical studies are coupled with density functional theory (DFT) calculations to probe the ground-state molecular orbital (MO) characteristics of the dyads and time-dependent calculations (TDDFT) to elucidate excited-state properties. The latter include electronic characteristics of the singlet excited state manifold and the absorption transitions to these states from the electronic ground state. Comparison of the MO and calculated spectral properties of each dyad with the linker present versus disrupted (by eliminating the double-bond portion) gives insight into the relative contributions of TB versus TS interactions to the electronic properties of the dyads. The results show that the TB and TS contributions are additive (constructively interfere), which is not always the case for molecular dyads. Most of the dyads have shorter lifetimes of the lowest singlet excited state compared to the parent monomer, which derives from increased S 1 → S 0 internal conversion. The enhancement is greater for the dyads in benzonitrile than in toluene. Furthermore, the studies provide insights into the nature of the electronic interactions between the constituents in the tetrapyrrole arrays and how these interactions dictate the spectral properties and excited-state decay characteristics.

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

Order-of-magnitude increase in laser-target coupling at near-relativistic intensities using compound parabolic concentrators

Achieving a high conversion efficiency into relativistic electrons is central to short-pulse laser application and fundamentally relies on creating interaction regions with intensities $\ll$ 10 18 W / cm 2 . Small focal length optics are typically employed to achieve this goal; however, this solution is impractical for large kJ-class systems that are constrained by facility geometry, debris concerns, and component costs. We fielded target-mounted compound parabolic concentrators to overcome these limitations and achieved nearly an order-of-magnitude increase to the conversion efficiency and more than tripled electron temperature compared to flat targets. Particle-in-cell simulations show that plasma confinement within the cone and formation of turbulent laser fields that develop from cone wall reflections are responsible for the improved laser-to-target coupling. These passive target components can be used to improve the coupling efficiency for all high-intensity short-pulse laser applications, particularly at large facilities with long focal length optics.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

Unitarization from geometry

We study the perturbative unitarity of scattering amplitudes in general dimensional reductions of Yang–Mills theories and general relativity on closed internal manifolds. For the tree amplitudes of the dimensionally reduced theory to have the expected high-energy behavior of the higher-dimensional theory, the masses and cubic couplings of the Kaluza–Klein states must satisfy certain sum rules that ensure there are nontrivial cancellations between Feynman diagrams. These sum rules give constraints on the spectra and triple overlap integrals of eigenfunctions of Laplacian operators on the internal manifold and can be proven directly using Hodge and eigenfunction decompositions. One consequence of these constraints is that there is an upper bound on the ratio of consecutive eigenvalues of the scalar Laplacian on closed Ricci-flat manifolds with special holonomy. This gives a sharp bound on the allowed gaps between Kaluza–Klein excitations of the graviton that also applies to Calabi–Yau compactifications of string theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Directed Gas-Phase Formation of the 1-Cyanovinyl Radical (H 2 CCCN, X 2 A′) in the Interstellar Medium

The formation pathways to nitrogen-containing molecules and radicals are crucial to the understanding of the carbon–nitrogen chemistry in interstellar and atmospheric environments. While over 65 nitrogen-containing neutral species have been observed in deep space to date, their formation mechanisms─in particular, those of radical species─remain largely speculative. The crossed molecular beam technique in conjunction with electronic structure and statistical calculations was utilized to offer a detailed overview of the fundamental pathways in the gas-phase bimolecular reaction of ground-state atomic carbon (C, 3 P) with acetonitrile-d 3 (CD 3 CN, X 1 A 1 ) under single-collision conditions leading to the formation of the 1-cyanovinyl radical (D 2 CCCN, X 2 A′) coupled with deuterium atom loss. Here, the indirect reaction was initiated by barrierless carbon-atom addition, with the most probable route involving carbon addition across the carbon–nitrogen nitrile triple bond of acetonitrile, forming a three-membered ring intermediate followed by ring-opening and unimolecular decomposition via atomic deuterium loss from the C3 carbon atom. The reaction was overall exoergic, and intermediates and transition states lie lower in energy than the separated reactants, unlocking the reaction of carbon with acetonitrile in low-temperature environments such as cold molecular clouds, e.g., Taurus Molecular Cloud (TMC-1), and planetary atmospheres, e.g., Saturn’s moon Titan. In these environments, the 1-cyanovinyl radical may act as a building block for cyano-substituted polycyclic aromatic hydrocarbons and N-heterocycles, thus furthering our understanding of the complex carbon–nitrogen chemistry in deep space.

Chemical reactions↗
DOE OSTI2026

Instantaneous difference frequency locking observed during toroidicity-induced Alfvén eigenmode coupling in the DIII-D tokamak

In magnetic confinement fusion, toroidicity-induced Alfvén eigenmodes (TAEs) are well-studied, weakly stable solutions of the linearized ideal magnetohydrodynamic equations. Driven unstable by suprathermal populations of energetic particles, TAE pose a key vulnerability to the confinement of high-energy alpha particles generated by fusion reactions. Hence, it is paramount to understand TAE dynamics if a working reactor is to be realized. In this work, we detect and characterize signatures of nonstationary nonlinear coupling between TAE using a novel, time-resolved bispectral analysis; results are supported by analytic signal of band-passed data. Crucially, a stationary phase relationship between two TAE and a nascent low frequency fluctuation is observed precisely when the triple product of magnetic fluctuation amplitudes is enhanced. Local mode number and frequency spectrum, gleaned from beam-emission spectroscopy, corroborates simultaneous satisfaction of nonlinear matching conditions, and provides a tool to identify theorized pathways of energy transfer, e.g. TAE parametric instability.

bispectral analysis↗
DOE OSTI2024

Triple oxygen and hydrogen stable isotope composition of water in Murchison carbonaceous chondrite accessed by thermogravimetry-enabled laser spectroscopy

For this work, we have developed the capability to measure 17 O/ 16 O in H 2 O and OH - of hydrous minerals by a technique using thermogravimetric analysis coupled with isotope ratio infrared spectroscopy (TGA-IRIS) on a suite of liquid water standards, terrestrial mineral standards, multi-mineral synthetic mixtures of terrestrial samples, and Murchison carbonaceous chondrite. This 17 O/ 16 O analytical capability is combined with the previously developed TGA-IRIS capability of 18 O/ 16 O, which enables us to calculate Δ `17 O values. Additionally, we have made 2 H/ 1 H measurements by TGA-IRIS on the suite of materials. Analyses of 328 standard water samples sealed into silver tubes (0.25 μL, 174 VSMOW and 154 GISP) analyzed over the course of three years yielded δ 18 O values by TGA-IRIS with precision of ±0.30 ‰, δ 17 O of ±0.24 ‰, Δ `17 O of ±0.126 ‰, and δ 2 H ± 7.5 ‰ (± 1 Std. Dev.). TGA-IRIS analyses of a suite of hydrous minerals (oxy-hydroxide, mica, serpentines, sulfide, phyllosillicates) yields similar precision. TGA-IRIS analyses of the CM2 carbonaceous chondrite Murchison resulted in δ 18 O, δ 17 O, Δ `17 O, and δ 2 H values of the H 2 O and/or OH - from its hydrous minerals. Δ `17 O values of Murchison H 2 O range from 1.034 ‰ at 350 °C, to -0.368 ‰ at 650 °C, to -1.75 ‰ at 850 °C. TGA-IRIS can generate Δ `17 O values of H 2 O and/or OH - in hydrous materials that are well within the precision needed for the analysis of meteoritic samples, as well as samples returned from asteroids, such as Ryugu and Bennu.

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

A Thorough Characterization of the Tellurocyanate Anion

Tellurocyanate, [TeCN] − , is the heaviest group 16 congener of the cyanate anion, [OCN] − . Due to the relative instability of the C─Te bond, tellurocyanate chemistry has seen only scarce attention. Here, we present the facile synthesis and thorough characterization of [K@crypt-222][TeCN]. The anion is essentially linear with interatomic distances C─N = 1.150(6)Å and C─Te = 2.051(4)Å, thus approximating a C≡N triple bond and for C─Te a bond order between 1 and 2. Fully 13 C and 15 N labeled [Te 13 C 15 N] − allowed for the extraction of chemical shifts and all possible coupling constants ( 13 C = 77.8 ppm, 15 N = 285.7 ppm, 125 Te = −566 ppm, 1 J 13C-15N = 8 Hz, 1 J 13C-125Te = 748 Hz, 2 J1 5N-125Te = 55 Hz), which were also determined independently by quantum chemical calculations. In the series [ChCN] − (Ch = O─Te), [TeCN] − shows the strongest spin-orbit coupling (SOC) induced heavy-atom effect on the light-atom shielding (SO-HALA-effect). In contrast, 15 N shifts are also well described without considering relativistic effects and/or SOC. Negative-ion photoelectron spectroscopy was used to extract the electron affinity (EA = 3.034 eV) and spin-orbit splitting (3807 cm −1 ) of [TeCN] • . These values continue the trends of falling EA and rising SOC in the series [ChCN] • .

Bonding analysis↗
DOE OSTI2024

Universal model of Floquet operator Krylov space

It is shown that the stroboscopic time evolution under a Floquet unitary, in any spatial dimension, and of any Hermitian operator, can be mapped to an operator Krylov space, which is identical to that generated by the edge operator of the noninteracting Floquet transverse-field Ising model (TFIM) in one-spatial dimension, and with inhomogeneous Ising and transverse field couplings. The latter has four topological phases reflected by the absence (topologically trivial) or presence (topologically nontrivial) of edge modes at 0 and/or π quasienergies. It is shown that the Floquet dynamics share certain universal features characterized by how the Krylov parameters vary in the topological phase diagram of the Floquet TFIM with homogeneous couplings. Furthermore, these results are highlighted through examples, all chosen for numerical convenience to be in one spatial dimension: nonintegrable Floquet spin 1/2 chains and Floquet Z 3 clock model where the latter hosts period-tripled edge modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Synthesis and Photophysical Properties of Light-Harvesting Gold Nanoclusters Fully Functionalized with Antenna Chromophores

The development of efficient light-harvesting systems is important to understand the key aspects of solar-energy conversion processes and to utilize them in various photonic applications. In this study, atomically well-defined gold nanoclusters are reported as a new platform to fabricate artificial light-harvesting systems. An efficient amide coupling method is developed to synthesize water-soluble Au 22 clusters fully protected with pyrene chromophores by taking advantage of their facile phase-transfer reaction. The synthesized Au 22 clusters with densely packed 18 pyrene chromophores (Au 22 –PyB 18 ) exhibit triple-emission in blue, green, and red wavelength regions arising respectively from pyrene monomer, pyrene excimer, and Au 22 emission, producing bright white light emission together. The photoluminescence of Au 22 is enhanced by more than tenfold, demonstrating that pyrenes at the periphery efficiently channel the absorbed energy to the luminescent Au 22 at the center. A combination of femtosecond transient absorption and anisotropy measurements of Au 22 –PyB 18 explicitly reveals three main decay components of 220 fs, 3.5 ps, and 160 ps that can be assigned to energy migration between pyrenes and energy transfer processes from pyrene monomer and excimer to the central Au 22 , respectively.

14 SOLAR ENERGY↗
DOE OSTI2021

Light quark Yukawas in triboson final states

Triple heavy vector boson production, pp → VVV (V = W, Z), has recently been observed for the first time. We propose that precision measurements of this process provide an excellent probe of the first generation light quark Yukawa couplings. Modified quark interactions with the off-shell Higgs in this process lead to a rapid growth of the partonic cross sections with energy, which manifests in an enhanced p T distribution of the final state leptons and quarks. We quantify this effect and estimate the present and future 2σ sensitivity to the up, down, and strange Yukawas. In particular, we find that HL-LHC can reach $\mathscr{O}$(400) sensitivity to the down Yukawa relative to the Standard Model value, improving the current sensitivity in this process by a factor of 10, and which can be further improved to $\mathscr{O}$(30) at FCC-hh. This is competitive with and complementary to constraints from global fits and other on-shell probes of the first generation Yukawas. The triboson sensitivity at HL-LHC corresponds to probing dimension-6 SMEFT operators suppressed by an $\mathscr{O}$(1) TeV scale, similarly to other LHC Higgs probes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Role of weak interlayer coupling in ultrafast exciton-exciton annihilation in two-dimensional rhenium dichalcogenides

Strong interactions between excitons are a characteristic feature of two-dimensional (2D) semiconductors, determining important excitonic properties, such as exciton lifetime, coherence, and photon-emission efficiency. Rhenium disulfide (ReS 2 ), a member of the 2D transition-metal dichalcogenide (TMD) family, has recently attracted great attention due to its unique excitons that exhibit excellent polarization selectivity and coherence features. However, an in-depth understanding of exciton-exciton interactions in ReS 2 is still lacking. In this work, we used ultrafast pump-probe spectroscopy to study exciton-exciton interactions in monolayer (1L), bilayer (2L), and triple layer ReS 2 . Additionally, we directly measure the rate of exciton-exciton annihilation, a representative Auger-type interaction between excitons. It decreases with increasing layer number, as observed in other 2D TMDs. However, while other TMDs exhibit a sharp weakening of exciton-exciton annihilation between 1L and 2L, such behavior was not observed in ReS 2 . We attribute this distinct feature in ReS 2 to the relatively weak interlayer coupling, which prohibits a substantial change in the electronic structure when the thickness varies. This work not only highlights the unique excitonic properties of ReS 2 but also provides novel insight into the thickness dependence of exciton-exciton interactions in 2D systems.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Bond Dissociation Energy, Ionization Energy, and Electronic Structure of Thorium Dimer

Diatomic thorium, Th 2 , has been investigated using a laser ablation, supersonic expansion source to produce the molecule and resonant two-photon ionization spectroscopy to measure its bond dissociation energy (BDE) and ionization energy (IE). The molecule has a high density of states in the vicinity of its bond dissociation energy, leading to rapid predissociation as soon as this energy is exceeded. The BDE is identified from this predissociation threshold as D 0 (Th 2 ) = 2.857(7) eV, where the assigned error limit is provided in parentheses in units of the last quoted digit. Similarly, the one-photon ionization threshold has been measured, providing the ionization energy IE(Th 2 ) = 5.042(4) eV. Together with a thermochemical cycle and the atomic ionization energy, these values provide the BDE of the cation, giving D 0 (Th 2 + ) = 4.122(8) eV. Computations show that Th 2 has three nearly degenerate low-lying electronic states (1 3 Σ u + , 1 1 Σ g + , and 1 3 Δ g ) with bonding dominated by 7s and 6d orbitals, indicating predominantly transition-metal-like behavior. The 1 3 Σ u + state exhibits a triple bond, whereas the 1 1 Σ g + and 1 3 Δ g states possess quadruple-bond character and correspondingly shorter bonds. Although 1 3 Σ u + is predicted to be the lowest state without spin–orbit coupling, the large spin–orbit stabilization of the 1 3 Δ g state makes its Ω = 1 g component the ground state. Furthermore, the calculated dissociation energy (2.840 eV) and ionization energy of Th 2 (5.098 eV) are both in excellent agreement with experiment.

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

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Elastic NaxMoS2-carbon-BASE triple interface direct robust solid-solid interface for all-solid-state Na-S batteries

The promises of all-solid-state (ASS) sodium batteries for the next generation energy storage are widely recognized but their developments have been severely constrained by the difficulties to design favorable solid-solid interfaces for unhindered Na-ion transport. Using the most promising ß?-Al2O3 solid state electrolyte (BASE) as a platform, we demonstrate here a triple nanojunction strategy that provides simultaneous strong Na adhesion and continuous Na-ions diffusion at solid-solid interface. Such triple junctions (NaxMoS2-carbon-BASE) were constructed by adhering ternary composite Na anodes containing dispersed 3 wt% MoS2 and 3 wt% carbon on BASE, and provide nearly complete adhesion of Na on BASE with a much smaller contact angle (~ 45o vs. 120o of pristine Na). The composite Na anodes exhibited ~ 3 times improved elastic property and the synergy of NaxMoS2 and carbon provides the required ionic and electronic diffusion channels at solid-solid interface, which significantly improve Na utilization and resist premature failure due to loss of solid-solid contact as Na shrink during high capacity stripping. As a result, Na metal at the triple junction exhibited more than five time reduced charge transfer resistance and at least 200 hours stable battery cycling at practical current densities. The novel anode architecture also enabled high capacity cycling of prototype ASS sodium sulfur batteries when coupled with advanced sulfur cathodes containing intrinsic Na-ions diffusion channels and redox catalytic mediators, leading to stable cycling with specific capacity of 1110 mAh g-1.

ß”-Al2O3 solid electrolyte, solid state batteries,↗
DOE OSTI2024

Image-based modeling of coupled electro-chemo-mechanical behavior of Li-ion battery cathode using an interface-modified reproducing kernel particle method

Abstract An interface-modified reproducing kernel particle method (IM-RKPM) is introduced in this work to allow for a direct model construction from image pixels of heterogeneous polycrystalline Li-ion battery microstructures. The interface-modified reproducing kernel (IM-RK) approximation is constructed through scaling of a kernel function by a regularized distance function in conjunction with strategic placement of interface node locations. This leads to RK shape functions with either weak or strong discontinuities across material interfaces, suitable for modeling various interface mechanics. With the placement of a triple junction node and distance-based scaling of kernel functions, the resulting IM-RK shape function also possesses proper discontinuities at the triple junctions. This IM-RK approximation effectively remedies the well-known Gibb’s oscillation in the smooth approximation of discontinuities. Different from the conventional meshfree approaches for interface discontinuities, this IM-RK approach is done without additional degrees of freedom associated with the enrichment functions, and it is formulated with the standard procedures in the RK shape function construction. This work focuses on identifying the accuracy and convergence properties of IM-RKPM for modeling the coupled electro-chemo-mechanical system. A linear patch test is formulated and numerically tested for the electro-chemo-mechanical coupled problem with a Butler–Volmer boundary condition representing the physical conditions in Li-ion battery microstructures. This is followed by verification of the optimal rates of convergence of IM-RKPM for solving the coupled problem with higher order solutions. The image-based modeling of Li-ion battery microstructures in the numerical examples demonstrates the applicability of the proposed method to realistic Li-ion battery materials modeling.

25 ENERGY STORAGE↗
DOE OSTI2022

How to renormalize coupled cluster theory

Coupled cluster theory is an attractive tool to solve the quantum many-body problem because its singles and doubles (CCSD) approximation is computationally affordable and yields about 90% of the correlation energy. Capturing the remaining 10%, e.g., via including triples, is numerically expensive. In this work, we assume that short-range three-body correlations dominate and—following Lepage (arXiv:nucl-th/9706029)—that their effects can be included within CCSD by renormalizing the three-body contact interaction. We renormalize this contact in 16 O and obtain systematically improved CCSD results for 24 O, 20–34 Ne, 40,48 Ca, 78 Ni, 90 Zr, and 100 Sn.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics, we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F 2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.

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

Modeling Marangoni Convection using a Velocity-Time Relationship

The Waste Treatment and Immobilization Plant (WTP) at the U.S. Department of Energy’s (DOE’s) Handford site is designed to treat 56 million gallons of radioactive waste through vitrification. The melting vessels physical and chemical integrity is essential to maintain, as failure has a high safety and financial penalty. Monofrax® K-3 refractory, the material widely used for the melting vessel, undergoes significant corrosion over time, concentrated at the triple-point junction between the gaseous atmosphere, refractory, and glass melt, producing a characteristic neck-like profile that significantly limits refractory service life. Accurate prediction of the corrosion within the melter can be used to prevent this and extend the lifetime of the melters. A computational fluid dynamics (CFD) model was previously developed, and predicted subsurface refractory corrosion, but failed to predict the neck-line profile observed experimentally. To address this limitation, the glass-melt meniscus geometry at the glass-refractory interface was estimated from experimentally measured neck profiles and wettability experiments. A curve was fitted to the neck profile to identify the triple point location, and the meniscus shape was characterized by a contact angle of 1°. A velocity profile accounting for Marangoni convection-driven corrosion was derived from the estimated meniscus geometry. Surface tension measurements from LORPM14R1 glasses of varying composition were coupled with K-3 coupon dissolution rates to establish a surface tension–time relationship. This analytical velocity-time model was integrated into the existing CFD framework to improve prediction of the neck corrosion profile. Work was done in a computational setting with national collaboration, resulting in professional development through presentational and technical writing growth.

36 - MATERIALS SCIENCE↗