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At least 37 records · Page 2

Aerogel Materials by Evaporative Drying: Potential for Space Applications

Aerogel wafers were made using an evaporative drying procedure. The main steps were sol formulation, gelation, aging, capping, and drying. Of these, the most critical step was drying. Both the rate of evaporation and temperature of the system must be controlled for best results. Aerogel materials should be benchmarked against more traditional foams and current systems may have to be redesigned to make best use of aerogel strengths. Finally, the flexibility of this procedure lends itself to producing aerogel materials for many uses other than insulation. Such uses may include catalysis, sensing, and composite materials.

Plawsky, Joel L.↗

Toward Establishing a Realistic Benchmark for Airframe Noise Research: Issues and Challenges

The availability of realistic benchmark configurations is essential to enable the validation of current Computational Aeroacoustic (CAA) methodologies and to further the development of new ideas and concepts that will foster the technologies of the next generation of CAA tools. The selection of a real-world configuration, the subsequent design and fabrication of an appropriate model for testing, and the acquisition of the necessarily comprehensive aeroacoustic data base are critical steps that demand great care and attention. In this paper, a brief account of the nose landing-gear configuration, being proposed jointly by NASA and the Gulfstream Aerospace Company as an airframe noise benchmark, is provided. The underlying thought processes and the resulting building block steps that were taken during the development of this benchmark case are given. Resolution of critical, yet conflicting issues is discussed - the desire to maintain geometric fidelity versus model modifications required to accommodate instrumentation; balancing model scale size versus Reynolds number effects; and time, cost, and facility availability versus important parameters like surface finish and installation effects. The decisions taken during the experimental phase of a study can significantly affect the ability of a CAA calculation to reproduce the prevalent flow conditions and associated measurements. For the nose landing gear, the most critical of such issues are highlighted and the compromises made to resolve them are discussed. The results of these compromises will be summarized by examining the positive attributes and shortcomings of this particular benchmark case.

Khorrami, Mehdi R.↗

Refractory materials from lunar resources

Refractories - materials which are able to withstand extremely high temperatures - are sure to be an important part of any processing facility or human outpost which is built on Mars. Containers for processing lunar oxygen will need high temperature components. Fabrication of structural material from lunar resources need both containment vessels to hold high temperature melts and molds in which to form the final shapes. Certainly, it would be desirable to fabricate such vessels and molds on the Moon, rather than carrying them up from the Earth. At first glance, this might appear to be a trivial task, since the Moon's surface consists of a variety of refractory compositions. To turn the regolith into a useful fire brick or mold, however, will require water or other binders and additives which are likely to be in extremely short supply on the Moon. The steps needed to make fire bricks and molds for lunar-derived structural materials are examined, pointing out the critical steps and resources which will be needed. While these processes and applications may seem somewhat mundane, it is emphasized that it is precisely these rudimentary processes which must be mastered before discussing making aerobrakes, and other fancier refractories from lunar resources.

Fabes, B. D.↗

Frame-Transfer Gating Raman Spectroscopy for Time-Resolved Multiscalar Combustion Diagnostics

Accurate experimental measurement of spatially and temporally resolved variations in chemical composition (species concentrations) and temperature in turbulent flames is vital for characterizing the complex phenomena occurring in most practical combustion systems. These diagnostic measurements are called multiscalar because they are capable of acquiring multiple scalar quantities simultaneously. Multiscalar diagnostics also play a critical role in the area of computational code validation. In order to improve the design of combustion devices, computational codes for modeling turbulent combustion are often used to speed up and optimize the development process. The experimental validation of these codes is a critical step in accepting their predictions for engine performance in the absence of cost-prohibitive testing. One of the most critical aspects of setting up a time-resolved stimulated Raman scattering (SRS) diagnostic system is the temporal optical gating scheme. A short optical gate is necessary in order for weak SRS signals to be detected with a good signal- to-noise ratio (SNR) in the presence of strong background optical emissions. This time-synchronized optical gating is a classical problem even to other spectroscopic techniques such as laser-induced fluorescence (LIF) or laser-induced breakdown spectroscopy (LIBS). Traditionally, experimenters have had basically two options for gating: (1) an electronic means of gating using an image intensifier before the charge-coupled-device (CCD), or (2) a mechanical optical shutter (a rotary chopper/mechanical shutter combination). A new diagnostic technology has been developed at the NASA Glenn Research Center that utilizes a frame-transfer CCD sensor, in conjunction with a pulsed laser and multiplex optical fiber collection, to realize time-resolved Raman spectroscopy of turbulent flames that is free from optical background noise (interference). The technology permits not only shorter temporal optical gating (down to <1 s, in principle), but also higher optical throughput, thus resulting in a substantial increase in measurement SNR.

Nguyen, Quang-Viet↗

AFRL Additive Manufacturing Modeling Series: Challenge 1, Characterization of Residual Strain Distribution in Additively-Manufactured Metal Parts Using Energy-Dispersive Diffraction

A machine component fabricated by additive manufacturing (AM) of metal powders often possesses steep residual stress gradients with significant magnitudes due to large temperature gradients that transpire within a localized area during fabrication. These processing-induced residual stresses can cause distortion of the part, and if they are of significant magnitude, they could induce cracking of the component, degrade printability, and/or diminish subsequent mechanical performance. The ability to predict these residual stresses imparted by AM is an important step in permeating AM technology for advanced manufacturing. Calibration and validation of AM process models used for prediction are, therefore, a critical step in understanding the origin and mitigating the challenges associated with residual stresses inherent to the AM process. In the present work, the residual strain distributions in components with simple geometries fabricated by a laser powder bed fusion (LBPF) process were characterized non-destructively using energy-dispersive X-ray diffraction in support of the US Air Force Research Laboratory Additive Manufacturing Modeling Challenge Series Groeber et al. (JOM 70:441-448, 2018). The measurement setup and approach are described in detail so that the data can be used as a benchmark to calibrate and validate models for the prediction of macro-scale residual stresses due to the LPBF process.

36 MATERIALS SCIENCE↗

2.3.3.404 - National Lab and University Collaboration for MHK Instrumentation and Data Processing Tools

Field and laboratory validation, testing, demonstration, and operation are critical steps for increasing the technology readiness level of marine energy (ME) converters because they provide high-quality testing and performance data that are critical information used to feed all aspects of technology development. This project, in partnership with industry, enables the marine and hydrokinetic energy (MHK) community to reliably and efficiently collect, process, manage, and share quality data by facilitating access to and development of instrumentation, guidelines and data processing/QA tools. Under this project, open-source data processing code (MHKiT) and tools (ME Data Pipeline, MRE Code Hub, PRIMRE Code Catalog), instrumentation (loads measurements), data acquisition systems (miniDAQ), and measurement guidance tools (Telesto, high EMI guidance) were developed to facilitate the collection and processing of quality laboratory and field data. Overall, this project is intended to improve the quality of the data collected during laboratory and field demonstration projects by standardizing the collection and processing techniques, as well as by improving access to instrumentation, code, and measurement guidance. Quality data will, in turn, lead to improved knowledge capture following ME device testing.

data processing↗

Indefinite and bidirectional near-infrared nanocrystal photoswitching

Materials whose luminescence can be switched by optical stimulation drive technologies ranging from superresolution imaging, nanophotonics, and optical data storage, to targeted pharmacology, optogenetics, and chemical reactivity. Furthermore, these photoswitchable probes, including organic fluorophores and proteins, can be prone to photodegradation and often operate in the ultraviolet or visible spectral regions. Colloidal inorganic nanoparticles can offer improved stability, but the ability to switch emission bidirectionally, particularly with near-infrared (NIR) light, has not, to our knowledge, been reported in such systems. Here, we present two-way, NIR photoswitching of avalanching nanoparticles (ANPs), showing full optical control of upconverted emission using phototriggers in the NIR-I and NIR-II spectral regions useful for subsurface imaging. Employing single-step photodarkening and photobrightening, we demonstrate indefinite photoswitching of individual nanoparticles (more than 1,000 cycles over 7 h) in ambient or aqueous conditions without measurable photodegradation. Critical steps of the photoswitching mechanism are elucidated by modelling and by measuring the photon avalanche properties of single ANPs in both bright and dark states. Unlimited, reversible photoswitching of ANPs enables indefinitely rewritable two-dimensional and three-dimensional multilevel optical patterning of ANPs, as well as optical nanoscopy with sub-Å localization superresolution that allows us to distinguish individual ANPs within tightly packed clusters.

36 MATERIALS SCIENCE↗

Simulation of Micron-Sized Debris Populations in Low Earth Orbit

The update of ORDEM2000, the NASA Orbital Debris Engineering Model, to its new version ORDEM2010, is nearly complete. As a part of the ORDEM upgrade, this paper addresses the simulation of micro-debris (greater than 10 m and smaller than 1 mm in size) populations in low Earth orbit. The principal data used in the modeling of the micron-sized debris populations are in-situ hypervelocity impact records, accumulated in post-flight damage surveys on the space-exposed surfaces of returned spacecrafts. The development of the micro-debris model populations follows the general approach to deriving other ORDEM2010-required input populations for various components and types of debris. This paper describes the key elements and major steps in the statistical inference of the ORDEM2010 micro-debris populations. A crucial step is the construction of a degradation/ejecta source model to provide prior information on the micron-sized objects (such as orbital and object-size distributions). Another critical step is to link model populations with data, which is rather involved. It demands detailed information on area-time/directionality for all the space-exposed elements of a shuttle orbiter and damage laws, which relate impact damage with the physical properties of a projectile and impact conditions such as impact angle and velocity. Also needed are model-predicted debris fluxes as a function of object size and impact velocity from all possible directions. In spite of the very limited quantity of the available shuttle impact data, the population-derivation process is satisfactorily stable. Final modeling results obtained from shuttle window and radiator impact data are reasonably convergent and consistent, especially for the debris populations with object-size thresholds at 10 and 100 m.

Xu, Y.-L.↗

Simulation of Micron-Sized Debris Populations in Low Earth Orbit

The update of ORDEM2000, the NASA Orbital Debris Engineering Model, to its new version . ORDEM2010, is nearly complete. As a part of the ORDEM upgrade, this paper addresses the simulation of micro-debris (greater than 10 micron and smaller than 1 mm in size) populations in low Earth orbit. The principal data used in the modeling of the micron-sized debris populations are in-situ hypervelocity impact records, accumulated in post-flight damage surveys on the space-exposed surfaces of returned spacecrafts. The development of the micro-debris model populations follows the general approach to deriving other ORDEM2010-required input populations for various components and types of debris. This paper describes the key elements and major steps in the statistical inference of the ORDEM2010 micro-debris populations. A crucial step is the construction of a degradation/ejecta source model to provide prior information on the micron-sized objects (such as orbital and object-size distributions). Another critical step is to link model populations with data, which is rather involved. It demands detailed information on area-time/directionality for all the space-exposed elements of a shuttle orbiter and damage laws, which relate impact damage with the physical properties of a projectile and impact conditions such as impact angle and velocity. Also needed are model-predicted debris fluxes as a function of object size and impact velocity from all possible directions. In spite of the very limited quantity of the available shuttle impact data, the population-derivation process is satisfactorily stable. Final modeling results obtained from shuttle window and radiator impact data are reasonably convergent and consistent, especially for the debris populations with object-size thresholds at 10 and 100 micron.

Xu, Y.-L.↗

Single Ru(II) Ions on Ceria as a Highly Active Catalyst for Abatement of NO

Atom trapping leads to catalysts with atomically dispersed Ru 1 O 5 sites on (100) facets of ceria, as identified by spectroscopy and DFT calculations. This is a new class of ceria-based materials with Ru properties drastically different from the known M/ceria materials. They show excellent activity in catalytic NO oxidation, a critical step that requires use of large loadings of expensive noble metals in diesel aftertreatment systems. Ru 1 /CeO 2 is stable during continuous cycling, ramping, and cooling as well as the presence of moisture. Furthermore, Ru 1 /CeO 2 shows very high NO x storage properties due to formation of stable Ru–NO complexes as well as a high spill-over rate of NO x onto CeO 2 . Only ~0.05 wt % of Ru is required for excellent NO x storage. Ru 1 O 5 sites exhibit much higher stability during calcination in air/steam up to 750 °C in contrast to RuO 2 nanoparticles. Here we clarify the location of Ru(II) ions on the ceria surface and experimentally identify the mechanism of NO storage and oxidation using DFT calculations and in situ DRIFTS/mass spectroscopy. Moreover, we show excellent reactivity of Ru 1 /CeO 2 for NO reduction by CO at low temperatures: only 0.1–0.5 wt % of Ru is sufficient to achieve high activity. Modulation-excitation in situ infrared and XPS measurements reveal the individual elementary steps of NO reduction by CO on an atomically dispersed Ru ceria catalyst, highlighting unique properties of Ru 1 /CeO 2 and its propensity to form oxygen vacancies/Ce +3 sites that are critical for NO reduction, even at low Ru loadings. Our study highlights the applicability of novel ceria-based single-atom catalysts to NO and CO abatement.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Non-Rare Earth Magnesium Bumper Beams

Magna will team with the Pacific Northwest National Laboratory (PNNL) to develop Shear Assisted Processing and Extrusion (ShAPE™) of rectangular and multi-zoned extrusion profiles using non-RE Mg. It is envisioned that the ShAPE™ process, developed during this project for non-circular profiles, will serve as the foundation for fabrication of full-scale bumper beams of the future where near net-shapes are extruded directly from castings in a single step, without the need for costly rare earth additives. In this project, the ShAPE™ process will be developed for a rectangular profile measuring 1” x 2” with a 0.06” wall thickness. Successful extrusion of rectangular cross sections is a critical step along the path toward profiles with multiple zones. With the process established for a rectangular profile, the project will then make advancements toward multi-zoned cross sections. A magnesium alloy bumper beam offers a 35% weight savings compared to aluminum alloys and 60% compared to high strength steels. The bumper beam was chosen as the first component to target because the geometry can have a fairly simple 0.6-0.12 inch wall/web thickness, generally compatible with PNNL’s knowledge base and equipment capability surrounding ShAPE™. The bumper component offers commercial value by providing mass reduction in the front of the vehicle along with ride and handling benefit. PNNL has demonstrated the ability to ShAPE™ process non-RE Mg tubing with high strength, ductility and energy absorption. It has been shown that ShAPE™ extruded ZK60 and Mg2Si tubing with 0.30 inch diameter and 0.03 inch wall thickness have similar energy absorption to AA6061-T6. This is due to significant grain refinement, breakdown and dispersion of second phases, and the ability to eliminate anisotropy in compressive/tensile strength by aligning texture 45 degrees to the extrusion axis. Scalability of the ShAPE™ process has been demonstrated in ZK60 by fabricating 2.0 inch diameter tubing with 0.06 and 0.12 inch wall thicknesses having concentricity as tight as 1.3%. These tubes exhibit an ultimate tensile strength of 260-300 MPa and room temperature ductility of >20% parallel, perpendicular and 45 degrees to the extrusion axis. Aluminum bumpers represent approximately 54% of the NA light vehicle market. If the research effort is successful, providing a 30% mass reduction at equal cost relative to aluminum bumpers, it is anticipated that 25% market penetration would be realized over the next 5 year and 50% market share by 2030. 100% of the aluminum automotive bumpers are sourced from the tier network, providing resourcing opportunity based on equal performance, reduced mass and cost equivalent lower than aluminum bumpers. Due to the relatively low vehicle content, magnesium components are currently shredded and 100% recycled with aluminum content in the US, presenting a positive life cycle impact.

42 ENGINEERING↗

Bifunctionality of supported metal hydrodeoxygenation catalysts

The transition to sustainable energy relies on innovative methods to convert biomass-derived compounds into viable biofuels. In this study, the hydrodeoxygenation (HDO) of 6-undecanone is used as a model reaction to screen bifunctional catalysts, where metal sites facilitate hydrogenation and the support promotes deoxygenation, enabling high conversion and selectivity toward desirable alkanes for biofuel production. This reaction is particularly relevant as it represents a critical step in upgrading volatile fatty acids, derived from biomass, into long-chain hydrocarbons suitable for fuel applications. By examining a range of metals (nickel, cobalt, and tin) on different supports, it is revealed that the choice of metal–support combination is critical to catalyst performance. Zeolite beta's 3D microporous structure and adjustable acidity provide an ideal environment for fine-tuning metal–support interactions (MSIs), which are essential for balancing deoxygenation with alkane isomerization, a desirable trait for biofuels.

09 BIOMASS FUELS↗

Development of Membrane Platforms to Interrogate Host-Pathogen Interactions

Membrane fusion is a critical step in enveloped virus entry and infection; however, molecular understanding of enveloped virus entry and treatment options remain limited. In recent decades, advances in imaging have facilitated the development of methods to study single virus events and membrane organization providing insight towards entry mechanisms. Through these advances, membrane composition and organization have been shown to play a critical role in the entry process. This LDRD uses model membrane platforms and basic biophysics to investigate entry mechanisms of enveloped viruses and understand membrane-based delivery technologies. This team has established foundations for using membrane-based platforms and biophysical techniques at Sandia to characterize membrane fusion.

59 BASIC BIOLOGICAL SCIENCES↗

Accelerating Biomimetic Solar - Energy Harvesting: Mapping the Interaction Landscape of Plasmonic-Excitonic Hybrid Nanosystems (Final Report)

In general, excitonic and plasmonic nanoscale materials in close proximity show high potential for significant breakthroughs in energy related materials research. The interactions between these two kinds of materials result in coupled optical transitions (plexcitons), distinct from those of both the individual exciton and plasmon as well as from those of the sum of their constituents (synergistic effects). By linking together materials-research and physical-research approaches, this project contributes to a concerted approach on nanomaterials energy research. The project’s overall goal is to accelerate the development of well-defined plexcitonic model systems consisting of carefully engineered plasmonic and excitonic nanomaterial— essential for both gaining a fundamental understanding of plexcitonic nanomaterials and the development of novel design principles for biomimetic solar energy harvesting. During the 3-year project period and the terminal renewal with limited support for a 12-month period, we successfully synthesized and characterized (1) a robust excitonic nanomaterial and (2) a library of plasmonic nanoparticles as well as developed (3) a microfluidic platform for homogenous nanosynthesis as summarized below: (1) Robust Excitonic Nanomaterial. Supramolecular assemblies are Nature’s most successful material system for solar energy harvesting. However, photovoltaic devices based on artificial supramolecular assemblies continue to be stymied by disappointing efficiencies and poor stability. The conceptual failure may lie in current solar cell architectures, which rely on solidifying supramolecular assemblies as an ensemble into a solid matrix, neglecting the intrinsic fragility of the assemblies’ internal structure, thus disrupting or even destroying their delicate optoelectronic properties, that is, delicate Frenkel excitonic properties. Supramolecular assemblies may finally serve as usable light harvesting material systems for solar energy conversion technologies, only if they meet the following criteria: (a) Stability, that is, the fragile structure including its delicate Frenkel excitonic character needs to be stable, (b) Robustness, that is, resistant against elevated and fluctuating temperatures, and (c) Viability for device integration, that is, capable of being immobilized onto solid substrates. Here, by developing a nanocomposite via a tunable, cage-like scaffold design, we successfully provided stable supramolecular nanocomposites, that inhabit robust Frenkel excitons despite harming environmental conditions such as extreme heat stress. (2) Library of Plasmonic Nanoparticles. Naturally, current models describing plasmonic hybrid quantum states—plasmonic hybridizations—parallel those developed for molecular orbitals, equating individual plasmonic nanostructures with “atoms” and the plasmonic nanoassemblies with “molecules.” In analogy to organic synthesis, a suitably robust fabrication method would allow for “atom-like” manipulation of “molecule-like” plasmonic nanoassemblies; of high value for next-generation energy nanotechnologies. Despite this frequent comparison, current plasmonic nanoassembly fabrication methods favor top-down templating over wet-chemical synthesis, however, achieving precise control over nanostructure’s geometry and surface characteristics remain an art and a scientific challenge. The conceptual failure may lie in the current wet-chemical synthesis paradigm, as it relies on the accessibility of a multi-dimensional synthesis parameter space through limited, rather one-dimensional synthesis procedures by employing step-by-step approaches. Solution-based nanoarchitectonics for rational design of precisely built plasmonic nanoassemblies via solution-based fabrication may finally be possible only if multi-dimensional syntheses approaches are available that allow for comprehensive control over the plasmonic nanomaterials’ (a) Structural Properties and (b) Surface Properties. Here, by developing an innovative multidimensional 1,3-propanediol based polyol synthesis, we successfully provided control over the plasmonic building-block’s geometry (size and shape) together with its surface characteristics. Our results present a critical step toward the vision of a “periodic table-like” system for plasmonic materials based on straightforward wet-chemical syntheses for energy nanotechnologies. Developing deliberate modifications on this synthesis, we generated a library of plasmonic nanostructures covering the vast parameter space—opening the door for fundamental investigation of plexcitonic model systems. (3) Microfluidic Platform for Homogenous Nanosynthesis. Control over structural properties of plexcitonic nanocomposites remains a challenge due to current limitations in nanosynthesis techniques. Slight variations in nanostructure’s geometry impact their optoelectronic properties, demanding precise synthesis beyond the capabilities of solution-based (batch) synthesis processes. In contrast, the small, confined liquid volumes used in microfluidics—a reaction technique where the manipulation of fluids takes place in channels with dimensions of tens of micrometers—allows for homogenous synthesis conditions, providing excellent control of the reaction and, as a result, of the materials’ geopmetry and composition. However, thus far, the majority of plexcitonic systems has been developed via batch synthesis. Here, by successfully developing a two-channel microreactor, our microfluidic-supported synthesis approach combines the advantages of both microfluidics and batch platforms, allowing for precise spatio-temporal control over all synthesis parameters opening the possibility for homogenous nanosythnesis of well-defined plexcitonic model systems.

14 SOLAR ENERGY↗

Tests of laser metal removal for future flexible rotor balancing in engines

This paper describes recent developments in the flexible rotor balancing technology area, with particular emphasis on methods for the addition and removal of correction weights. The currently existing multiplane-multispeed balancing procedure permits one-step balancing of final shaft-bearing assemblies simultaneously in a number of planes and at a number of speeds. Temporary addition of trial weights to the rotor, and the addition or subtraction of permanent corrections, are presently performed manually in the balancing process. The addition of a computer-controlled laser device to the balancing system shows promise of eliminating direct operator contact with the rotor in the balancing process, and thus could provide a considerable increase in the precision level at a critical step in the procedure.

Tessarzik, J. M.↗

Active Debris Removal

Orbital debris in Low Earth Orbit (LEO) is an international problem that threatens the success of future space ventures. An analysis of a wide variety of alternative solutions for active debris removal (ADR) has been performed. The solution selected is an efficient, effective, and executable solution to remove large debris in LEO, primarily spent rocket bodies. Removing large debris objects is a critical step in reducing the hazard from orbital debris, because of the large amount of medium and small debris created through large body collisions. Based on the analysis of alternatives, the concept and design for a vehicle which could efficiently address the debris hazard by disposing of several large objects per mission has been developed. This concept establishes a comprehensive, detailed technical approach for an actual end-to-end, on-orbit ADR solution to remove large debris. This robust solution enables the start of solving the problem of debris removal before it reaches a critical and potentially irreversible state by "getting there as soon as possible, as economically as possible, with the most capability".

Burns, Susan H.↗

Role of Accelerated Burnup Irradiation Testing in Support of Accelerated Fuel Qualification

Accelerated fuel qualification has gained attention as a means to reduce the time needed to realize new nuclear fuel concepts and expand the operating windows of existing fuel forms. A key component of this approach is accelerated burnup irradiation testing. Although the concept of accelerated burnup has been familiar to the community for many decades, the specifics about how the increasing fission rate may be used as a qualification tool have not yet been elucidated. The present work provides a vision of how accelerated fission rate testing can enable accelerated fuel qualification. Technology readiness levels (TRLs) are reintroduced to demarcate the stages of traditional fuel qualification, and accelerated fuel qualification is presented in this context. The critical steps needed to achieve each TRL are reframed within the context of modern nuclear materials research and development, as revolutionary fuel concepts are more common than previous eras. The practical impacts of accelerated fuel qualification approaches as applied to contemporary fuel qualification efforts are illustrated. Examples are given to illustrate how accelerated burnup irradiations are being used currently and could be applied in the future to support qualification and licensure. Finally, outstanding challenges in the application of accelerated burnup methods to nuclear fuel qualification are summarized, with priority placed on understanding how fission rate impacts diffusion, microstructure evolution, and other critical mechanisms that dictate fuel performance.

Accelerated fuel qualification↗

C-C Coupling Mechanism on Cu(100) A Molecular Dynamics Study at 298K

The electrochemical reduction of carbon dioxide (CO2) into valuable fuels such as C1 (syngas, methane) and C2 (ethylene, ethanol) products is a key strategy for achieving a carbon-neutral economy. Computational studies of C-C coupling, a critical step in CO2 reduction, are essential for designing more efficient catalysts. However, simulating these processes under realistic electrochemical conditions, including temperature and solvent effects, is computationally demanding. In this work, we develop a machine learning-based atomistic potential to study CO2 reduction on Cu(100) surfaces, accounting for temperature and explicit water solvent effects. We compute thermodynamic free energies of the possible C-C coupling pathways, CO*+CO*→OCCO*, CO*+CHO*→OCCHO*, CO*+COH*→OCCOH*, CHO*+COH*→OHCCOH*, COH*-COH*→HOCCOH*, and CHO*-CHO*→OHCCHO*. Our results quantify the thermodynamic tendencies of these reactions and reveal that, in addition to the well-established CO* + CO* → OCCO* pathway, CHO* is a critical intermediate in the formation of C2 products on Cu(100). Furthermore, we demonstrate that the machine learning approach offers a cost-efficient framework for studying CO2 reduction on diverse catalysts under realistic electrochemical conditions.

machine learning↗