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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Gas-Phase Temperature Mapping of Evaporating Microdroplets

Evaporation is a ubiquitous and complex phenomenon of importance to many natural and industrial systems. Evaporation occurs when molecules near the free interface overcome intermolecular attractions with the bulk liquid. As molecules escape the liquid phase, heat is removed, causing evaporative cooling. The influence of evaporative cooling on inducing a temperature difference with the surrounding atmosphere as well as within the liquid is poorly understood. Here, we develop a technique to overcome past difficulties encountered during the study of heterogeneous droplet evaporation by coupling a piezo-driven droplet generation mechanism to a controlled micro-thermocouple to probe microdroplet evaporation. The technique allowed us to probe the gas-phase temperature distribution using a micro-thermocouple (50 μm) in the vicinity of the liquid–vapor interface with high spatial (±10 μm) and temporal (±100 ms) resolution. We experimentally map the temperature gradient formed surrounding sessile water droplets having varying curvature dictated by the apparent advancing contact angle (100° ≲ θ ≲ 165°). The experiments were carried out at temperatures below and above ambient for a range of fixed droplet radii (130 μm ≲ R ≲ 330 μm). Our results provide a primary validation of the centuries-old theoretical framework underpinning heterogeneous droplet evaporation mediated by the working fluid, substrate, and gas thermophysical properties, droplet apparent contact angle, and droplet size. We show that microscale droplets residing on low-thermal-conductivity substrates such as glass absorb up to 8× more heat from the surrounding gas compared to droplets residing on high-thermal-conductivity substrates such as copper. Finally, our work not only develops an experimental understanding of the heat transfer mechanisms governing droplet evaporation but also presents a powerful platform for the study and characterization of liquid–vapor transport at curved interfaces wetting and nonwetting advanced functional surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Photoinduced charge transfer in the Zn-methanol cation studied with selected-ion photofragment imaging

The Zn + (methanol) ion molecule complex produced by laser vaporization is studied with photofragment imaging at 280 and 266 nm. Photodissociation produces the methanol cation CH 3 OH + via excitation of a charge-transfer excited state. Surprisingly, excitation of bound excited states produces the same fragment via a curve crossing prior to separation of products. Significant kinetic energy release is detected at both wavelengths with isotropic angular distributions. Similar experiments are conducted on the perdeuterated methanol complex. The Zn + cation is a minor product channel that also exhibits significant kinetic energy release. Finally, an energetic cycle using the ionization energies of zinc and methanol together with the kinetic energy release produces an upper limit on the Zn + -methanol bond energy of 33.7 ± 4.2 kcal/mol (1.46 ± 0.18 eV).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Remapping of Data Between One-Dimensional Meshes

In this report we present two approaches to data remapping between one-dimensional meshes implemented with the c++ programming language. Our goal was to test the performance of two search algorithms, linear and binary, and verify the accuracy of our implementations of the two methods. We first introduce the concept of data remap and meshing components, as well as their various uses. We then delve into the differences between point-wise and conservative remap, the algorithms used in the implementations, and lastly confirm the implementations work as intended when given various inputs. We expect that, after profiling, the binary search algorithm will be more efficient than the linear algorithm for sorted sets of data, the point-wise remap implementation to accurately approximate the data transfer between two meshes, and the conservative remap implementation to conserve the area underneath the curve of two distinct meshes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

General relativistic MHD simulations of non-thermal flaring in Sagittarius A*

Sgr A* exhibits regular variability in its multiwavelength emission, including daily X-ray flares and roughly continuous near-infrared (NIR) flickering. The origin of this variability is still ambiguous since both inverse Compton and synchrotron emission are possible radiative mechanisms. The underlying particle distributions are also not well constrained, particularly the non-thermal contribution. In this work, we employ the GPU-accelerated general relativistic magnetohydrodynamics code H-AMR to perform a study of flare flux distributions, including the effect of particle acceleration for the first time in high-resolution 3D simulations of Sgr A*. For the particle acceleration, we use the general relativistic ray-tracing code bhoss to perform the radiative transfer, assuming a hybrid thermal+non-thermal electron energy distribution. We extract ~60 h light curves in the sub-millimetre, NIR and X-ray wavebands, and compare the power spectra and the cumulative flux distributions of the light curves to statistical descriptions for Sgr A* flares. Our results indicate that non-thermal populations of electrons arising from turbulence-driven reconnection in weakly magnetized accretion flows lead to moderate NIR and X-ray flares and reasonably describe the X-ray flux distribution while fulfilling multiwavelength flux constraints. These models exhibit high rms per cent amplitudes, $\gtrsim 150{{\ \rm per\ cent}}$ both in the NIR and the X-rays, with changes in the accretion rate driving the 230 GHz flux variability, in agreement with Sgr A* observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

How wind speed shear and directional veer affect the power production of a megawatt-scale operational wind turbine

Most megawatt-scale wind turbines align themselves into the wind as defined by the wind speed at or near the center of the rotor (hub height). However, both wind speed and wind direction can change with height across the area swept by the turbine blades. A turbine aligned to hub-height winds might experience suboptimal or superoptimal power production, depending on the changes in the vertical profile of wind, also known as shear. Using observed winds and power production over 6 months at a site in the high plains of North America, we quantify the sensitivity of a wind turbine's power production to wind speed shear and directional veer as well as atmospheric stability. We measure shear using metrics such as α (the log-law wind shear exponent), β bulk (a measure of bulk rotor-disk-layer veer), β total (a measure of total rotor-disk-layer veer), and rotor-equivalent wind speed (REWS; a measure of actual momentum encountered by the turbine by accounting for shear). We also consider the REWS with the inclusion of directional veer, REWS θ , although statistically significant differences in power production do not occur between REWS and REWS θ at our site. When REWS differs from the hub-height wind speed (as measured by either the lidar or a transfer function-corrected nacelle anemometer), the turbine power generation also differs from the mean power curve in a statistically significant way. This change in power can be more than 70 kW or up to 5 % of the rated power for a single 1.5 MW utility-scale turbine. Over a theoretical 100-turbine wind farm, these changes could lead to instantaneous power prediction gains or losses equivalent to the addition or loss of multiple utility-scale turbines. At this site, REWS is the most useful metric for segregating the turbine's power curve into high and low cases of power production when compared to the other shear or stability metrics. Therefore, REWS enables improved forecasts of power production.

17 WIND ENERGY↗
DOE OSTI2024

Impact of Systematic Modeling Uncertainties on Kilonova Property Estimation

The precise atomic structure and therefore the wavelength-dependent opacities of lanthanides are highly uncertain. This uncertainty introduces systematic errors in modeling transients like kilonovae and estimating key properties such as mass, characteristic velocity, and heavy metal content. Here, we quantify how atomic data from across the literature as well as choices of thermalization efficiency of r-process radioactive decay heating impact the light curve and spectra of kilonovae. Specifically, we analyze the spectra of a grid of models produced by the radiative transfer code Sedona that span the expected range of kilonova properties to identify regions with the highest systematic uncertainty. Our findings indicate that differences in atomic data have a substantial impact on estimates of lanthanide mass fraction, spanning approximately 1 order of magnitude for lanthanide-rich ejecta, and demonstrate the difficulty in precisely measuring the lanthanide fraction in lanthanide-poor ejecta. Mass estimates vary typically by 25%–40% for differing atomic data. Similarly, the choice of thermalization efficiency can affect mass estimates by 20%–50%. Observational properties such as color and decay rate are highly model dependent. Velocity estimation, when fitting solely based on the light curve, can have a typical error of ∼100%. Atomic data of light r-process elements can strongly affect blue emission. Even for well-observed events like GW170817, the total lanthanide production estimated using different atomic data sets can vary by a factor of ∼6.

Gravitational wave sources↗
DOE OSTI2021

Quasi-periodic Oscillations in the TESS Light Curve of TX Col, a Diskless Intermediate Polar on the Precipice of Forming an Accretion Disk

One of the fundamental properties of an intermediate polar is the dynamical nature of the accretion flow as it encounters the white dwarf’s (WD’s) magnetosphere. Many works have presumed a dichotomy between disk-fed accretion, in which the WD accretes from a Keplerian disk, and stream-fed accretion, in which the matter stream from the donor star directly impacts the WD’s magnetosphere without forming a disk. However, there is also a third, poorly understood regime in which the accretion flow consists of a torus of diamagnetic blobs that encircles the WD. This mode of accretion is expected to exist at mass-transfer rates below those observed during disk-fed accretion, but above those observed during pure stream-fed accretion. We invoke the diamagnetic-blob regime to explain the exceptional Transiting Exoplanet Survey Satellite light curve of the intermediate polar TX Col, which transitioned into and out of states of enhanced accretion during Cycles 1 and 3. Power-spectral analysis reveals that the accretion was principally stream fed. However, when the mass-transfer rate spiked, large-amplitude quasi-periodic oscillations (QPOs) abruptly appeared and dominated the light curve for weeks. The QPOs have two striking properties: they appear in a stream-fed geometry at elevated accretion rates, and they occur preferentially within a well-defined range of frequencies (∼10–25 cycle day{sup −1}). We propose that during episodes of enhanced accretion, a torus of diamagnetic blobs forms near the binary’s circularization radius and that the QPOs are beats between the white dwarf’s spin frequency and unstable blob orbits within the WD’s magnetosphere. We discuss how such a torus could be a critical step in producing an accretion disk in a formerly diskless system.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A family of independent Variable Eddington Factor methods with efficient preconditioned iterative solvers

We present a family of discretizations for the Variable Eddington Factor (VEF) equations that have high-order accuracy on curved meshes and efficient preconditioned iterative solvers. The VEF discretizations are combined with the Discontinuous Galerkin transport discretization from to form effective high-order, linear transport methods. The VEF discretizations are derived by extending the unified analysis of Discontinuous Galerkin methods for elliptic problems presented by Arnold et al. to the VEF equations. This framework is used to define analogs of the interior penalty, second method of Bassi and Rebay, minimal dissipation local Discontinuous Galerkin, and continuous finite element methods. The analysis of subspace correction preconditioners, which use a continuous operator to iteratively precondition the discontinuous discretization, is extended to the case of the non-symmetric VEF system. Numerical results demonstrate that the VEF discretizations have arbitrary-order accuracy on curved meshes, preserve the thick diffusion limit, and are effective on a proxy problem from thermal radiative transfer in both outer transport iterations and inner preconditioned linear solver iterations. We demonstrate that the VEF solution converges to the S N transport solution as the mesh is refined on both problems with smooth and non-smooth behavior in angle. Parallel performance studies show that the interior penalty VEF discretization's linear solve weak scales out to 1024 processors and strong scales well on a single node. Particular attention is paid to the parallel performance of the VEF algorithm when used in combination with a parallel block Jacobi transport sweep.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Mapping variations of redshift distributions with probability integral transforms

We present a method for mapping variations between probability distribution functions and apply this method within the context of measuring galaxy redshift distributions from imaging survey data. This method, which we name PITPZ for the probability integral transformations it relies on, uses a difference in curves between distribution functions in an ensemble as a transformation to apply to another distribution function, thus transferring the variation in the ensemble to the latter distribution function. This procedure is broadly applicable to the problem of uncertainty propagation. In the context of redshift distributions, for example, the uncertainty contribution due to certain effects can be studied effectively only in simulations, thus necessitating a transfer of variation measured in simulations to the redshift distributions measured from data. We illustrate the use of PITPZ by using the method to propagate photometric calibration uncertainty to redshift distributions of the Dark Energy Survey Year 3 weak lensing source galaxies. For this test case, we find that PITPZ yields a lensing amplitude uncertainty estimate due to photometric calibration error within 1 per cent of the truth, compared to as much as a 30 per cent underestimate when using traditional methods.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Impact of Dry Cooler Air-Side Performance on a sCO2 Power Cycle for a CSP Application

Uncertainty around the design and control of the supercritical CO2 power cycle must be reduced before this technology can be implemented for large-scale grid support. To better understand the day-to-day performance of an sCO2 cycle, off-design performance calculations must be included for all power block components, and performance assumptions must be removed. This study has expanded the modeled scope to include the air-side performance for the dry cooler and has incorporated discretized heat transfer calculations for both streams through the pre-cooler to better predict off-design performance. This study considered a recompression Brayton cycle in a concentrating solar power application. The cycle model utilized fixed sCO2 turbomachinery maps for the main compressor, recompressor, and expander operating to supply approximately 10 MW gross at the design point. Fixed vendor-supplied fan curves were used to calculate the air-side performance of the dry cooler. The primary heater was modeled considering both the sCO2 and heat transfer fluid streams. Off-design performance was predicted for an ambient temperature range of 0-55℃, a HTF temperature range of 705-735℃, and a HTF mass flow range of 50-105% of the design point value. To understand the importance of modeling the air-side performance, the cycle off-design performance was also calculated using a constant CO2 outlet temperature assumption and a constant approach temperature assumption for the dry cooler. Results show that using these assumptions can significantly alter the power output and cycle efficiency predictions.

14 SOLAR ENERGY↗
DOE OSTI2024

Revealing the role of redox reaction selectivity and mass transfer in current–voltage predictions for ensembles of photocatalysts

Photocatalysts are conceptually simple reaction units where nanoscale semiconductors integrated with catalysts drive a pair of redox reactions on illumination. However, the proximity of reaction sites performing cathodic and anodic reactions poses dire challenges to realize large light-to-fuel conversion efficiencies. In this study, a powerful, yet straightforward, equivalent-circuit detail-balance modeling framework is developed and applied to evaluate the performance of photocatalytic systems featuring multiple light absorbers. Specifically, low bandgap iridium-doped strontium titanate is modeled as a Z-scheme photocatalyst to achieve desirable hydrogen evolution and iron-based redox shuttle oxidation reactions. Our model has unique capabilities to simulate competing redox reactions and address mass-transfer limitations. In a significant departure from state-of-the-art circuit models, our study develops tools to perform load-line analyses by incorporating a net electrochemical load curve that includes both desired and competing redox reactions. Consequently, reaction selectivity is predicted from equivalent circuit models for photocatalytic and photoelectrochemical systems. Our investigation into ensembles comprised of multiple, semi-transparent light absorbers reveals their potential to outperform a single, optically thick light absorber, particularly when operated under mass-transfer-limited conditions. However, this outcome hinges on minimizing mass-transfer rates of select redox species to prevent undesired reactions of hydrogen oxidation and/or redox shuttle reduction. Our findings demonstrate that reaction selectivity can be achieved by tuning asymmetry in redox species mass-transfer even with perfectly symmetric electrocatalytic charge-transfer coefficients. The influences of various kinetic, mass-transfer, and thermodynamic parameters are explored to offer crucial insights for synthesis of the next-generation of photocatalysts and selective coatings, and reactor designs.

25 ENERGY STORAGE↗
DOE OSTI2024

LLNL measurements of thermally irradiated HEU sample and saltwater-matrixed HEU sample

Two scintillation vials, kindly provided by the PNNL team, were received in the LLNL radiochemistry building on June 10, 2024; one containing approximately 2 mL dissolved thermally-irradiated HEU, and the other containing dried salt from irradiated seawater. A quick, semiquantitative screening count of the salt showed that the activation product activities were very low, with the highest activity being ~1 Bq 24 Na. The dissolved HEU solution was transferred to a Prindle vial (LLNL standard counting geometry) and weighed. Approximately 2 mL 3 M HNO 3 was added so that the solution completely covered the bottom of the vial and Gamanal software would be able to accurately generate an efficiency curve. This sample, called “PNNLFP24” is the irradiated HEU solution received, gravimetrically diluted by a factor of 1.7356 ± 0.0003, and was sent for quick gamma counting prior to further modification. Meanwhile the salt was quantitatively transferred to a 250 mL polyethylene bottle and dissolved in 160 mL 3 M HNO 3 . After counting, 50 µL PNNLFP24 was aliquoted for Resonance Ionization Mass Spectrometry (RIMS) analysis, and then 10.0 mL of the salt solution (6.03% of the total salt, gravimetrically) was added to the remaining PNNLFP24 solution to make “PNNLFPSW24”. After weighing, two 100 µL aliquots were removed for RIMS and DES, and 3 mL was aliquoted for microfluidic chemistry. The remaining “PNNLFPSW24” solution was weighed and proceeded for singles and coincidence counting on the MCBOS system.

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

Optimized Highly Efficient SSCB Using Organic Substrate Packaging for Electric Vehicle Applications

Solid State Circuit Breakers (SSCBs) are an attractive protection solution for their arcless current interruption and fast actuation speeds over mechanical breakers. This paper proposes a Bidirectional SSCB (BSSCB) with a thermally defined and digitally controlled current time profile for fault protection in EV and other low-voltage DC systems. The paper proposes an organic packaging approach utilizing flex circuitry to develop a reliable, cost-effective power module for BSSCBs. The paper studies transient heat transfer in the power modules using finite element analysis (FEA). An RC themal ladder network is extracted to define a fusing curve. To demonstrate and verify the design, a 1kV/50 A SiC MOSFET BSSCB prototype is fabricated and tested, having a power density of 60 W/cm3 and 4x reduction in form factor over presently researched breakers. Also, given are results for 750 V/150 A operation showing interruption in 2.4 μs.

organic power packaging↗
DOE OSTI2020

PersGNN: Applying Topological Data Analysis and Geometric Deep Learning to Structure-Based Protein Function Prediction

Understanding protein structure-function relationships is a key challenge in computational biology, with applications across the biotechnology and pharmaceutical industries. While it is known that protein structure directly impacts protein function, many functional prediction tasks use only protein sequence. In this work, we isolate protein structure to make functional annotations for proteins in the Protein Data Bank in order to study the expressiveness of different structure-based prediction schemes. We present PersGNN - an end-to-end trainable deep learning model that combines graph representation learning with topological data analysis to capture a complex set of both local and global structural features. While variations of these techniques have been successfully applied to proteins before, we demonstrate that our hybridized approach, PersGNN, outperforms either method on its own as well as a baseline neural network that learns from the same information. PersGNN achieves a 9.3% boost in area under the precision recall curve (AUPR) compared to the best individual model, as well as high F1 scores across different gene ontology categories, indicating the transferability of this approach.

Swenson, Nicolas↗
DOE OSTI2024

Accretion onto a Supermassive Black Hole Binary before Merger

While supermassive binary black holes (SMBBHs) inspiral toward merger they may also accrete matter from a surrounding disk. To study the dynamics of this system requires simultaneously describing the evolving spacetime and the magnetized plasma. We present the first relativistic calculation simulating two equal-mass, nonspinning black holes as they inspiral from a 20 M (G = c = 1) initial separation almost to merger. Our results imply important observational consequences: for instance, the accretion rate $\dot{M}$ onto the black holes first decreases and then plateaus, dropping by only a factor of ~3 despite the rapid inspiral. An estimated bolometric light curve follows the same profile, suggesting some merging SMBBHs may be significantly luminous past the predicted circumbinary disk decoupling. The minidisks are nonstandard: Reynolds, not Maxwell, stresses dominate, and they oscillate between two states. In one part of the cycle, "sloshing" streams transfer mass between minidisks, carrying kinetic energy at a rate sometimes as high as the peak minidisk bolometric luminosity. We also discover that episodic accretion drives time-varying minidisk tilts. These complex dynamics all contribute to unique cyclical behavior in the light curves of late-time inspiraling SMBBHs. The poloidal magnetic flux on the black holes is roughly constant at a dimensionless level $\phi$ ~ 2–3, but doubles just before merger; for significant black hole spin, this flux predicts powerful jets with variability driven by binary dynamics, another potentially unique electromagnetic signature. This simulation is the first to employ our multipatch infrastructure PATCHWORK MHD, decreasing the computational expense to ~3% of conventional single-grid methods' cost.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Bio-inspired alula-based winglet design for enhanced heat transfer in high temperature fin-and-tube heat exchangers

Fin-and-tube heat exchangers (FTHEs) are widely used for high-temperature flue-gas heat recovery, but their performance is often limited by wake regions and non-uniform fin-surface temperatures. This study proposes and numerically evaluates four bio-inspired longitudinal vortex generator (VG) configurations in a high-temperature FTHE with flue-gas inlet temperature ∼1230 K: double-delta, curved double-delta, alula, and a new curved-alula geometry. The reference fin is not hydraulically plain; it already incorporates leading-edge separation columns and convex protrusions, so the alula-type winglets are assessed as downstream add-ons acting on a strongly disturbed flow. In a second step, perforations (one, two and three circular holes) are introduced into the curved-alula VGs to further tailor the flow field. Three-dimensional simulations with the Shear Stress Transpor (SST) $k - ω$ model, temperature-dependent flue-gas properties and conjugate conduction are carried out for gas-side Reynolds numbers $Re_g ≈ 8.0$ x $10^2 - 3.6$ x $10^3$ (mass flow rates 0.5 – 2.5 g/s), and the designs are compared in terms of surface heat flux, Nusselt number, friction factor and hydrothermal performance factor (HTPF). For this already-promoted fin, the additional downstream winglets provide moderate, incremental hydrothermal gains. At the highest Reynolds number, the best non-perforated design (curved-alula) increases surface heat flux from 1630.9 to 1794.7 kW/m² (∼ 10 % gain) and the Nusselt number from 227.6 to 242.6 (∼ 7 % gain), while the friction factor rises from 0.26 to about 0.30, yielding HTPF values close to unity (∼ 0.9 – 1.0). Introducing circular perforations into the curved-alula winglets acts mainly as a wake-bleeding refinement: the three-hole configuration provides a heat flux of 1824.7 kW/m² and a pressure drop of 127.9 Pa, with HTPF in the range ∼ 1.03 – 1.14 and a small (∼ 1 – 3 %) improvement over the solid curved-alula design. Flow-field analysis shows that the perforated curved-alula VGs shrink tube-wake regions, thin the thermal boundary layer and homogenize the fin-surface temperature (outlet-gas temperature ∼ 510 – 520 K and fin-surface temperature ∼ 420 – 421 K for the three-hole case). An optimal flue-gas mass flow rate of ∼ 1 g/s ($Re_g ≈ 1.5$ x $10^3$) is identified, beyond which additional heat-transfer gains are offset by rapidly increasing pressure losses. Overall, the results highlight that initial fin geometry and VG placement are as important as VG shape: alula-based winglets are expected to yield larger relative gains on simpler flat-fin layouts or when positioned closer to the fin leading edge and tube

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Axisymmetric Radiative Transfer Models of Kilonovae

The detailed observations of GW170817 proved for the first time directly that neutron star mergers are a major production site of heavy elements. The observations could be fit by a number of simulations that qualitatively agree, but can quantitatively differ (e.g., in total r-process mass) by an order of magnitude. We categorize kilonova ejecta into several typical morphologies motivated by numerical simulations, and apply a radiative transfer Monte Carlo code to study how the geometric distribution of the ejecta shapes the emitted radiation. We find major impacts on both spectra and light curves. The peak bolometric luminosity can vary by two orders of magnitude and the timing of its peak by a factor of five. These findings provide the crucial implication that the ejecta masses inferred from observations around the peak brightness are uncertain by at least an order of magnitude. Mixed two-component models with lanthanide-rich ejecta are particularly sensitive to geometric distribution. A subset of mixed models shows very strong viewing angle dependence due to lanthanide "curtaining," which persists even if the relative mass of lanthanide-rich component is small. The angular dependence is weak in the rest of our models, but different geometric combinations of the two components lead to a highly diverse set of light curves. We identify geometry-dependent P Cygni features in late spectra that directly map out strong lines in the simulated opacity of neodymium, which can help to constrain the ejecta geometry and to directly probe the r-process abundances.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Iterative ML and Experiments for Emerging VOCs

SAND2026-17074O Iterative ML and Experiments for Emerging VOCs is a tool that analyzes and predicts the behaviors of SARS-CoV-2 variants. It processes experimental data on ACE2 (the receptor for the SARS-CoV-2 virus that allows it to infect the cell) and antibody binding using machine learning models, including neural networks, to forecast ACE2 interactions and variant expression. The tool employs transfer learning and global epistasis modeling, integrating public datasets with proprietary data to enhance prediction accuracy. Additionally, it fits concentration-response curves to determine dissociation constants and generates visualizations to support research findings, thereby aiding in the identification of new antibodies for emerging variants of concern. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Sheffield, Thomas [Sandia National Lab. (SNL-NM), ↗