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DOE OSTI2021

WA-Omic_LA.1.0 - Quantitative Lipidomics, Metabolomics, and Sequencing (16S/ITS) Publication Data DOI Package

Corresponding Data Publication: "Rapid remodeling of the soil lipidome in response to a drying-rewetting event." This study reveals specific changes in lipids and metabolites that are indicative of stress adaptation, substrate use, and cellular recovery during soil drying and subsequent rewetting. Drought induced nutrient limitation was reflected in the lipidome and polar metabalome, both of which rapidly shifted (within hours) upon rewet. Reduced nutrient access in dry soil caused the replacement of glycerophospholipids with phosphorus-free lipids and impeded resource-expensive osmolyte accumulation. Elevated levels of ceramides and lipids with long chain polyunsaturated fatty acids, in dry soil suggests that lipids play an important role in fungal drought tolerance. Increasing abundance of bacterial glycerophospholipids and triacylglycerols with fatty acids typical of bacteria and polar metabolites suggest metabolic recovery in representative bacteria once the environmental conditions are conducive for growth. These results underscore the importance of the soil lipidome as a robust indicator of microbial community responses, especially at the short time scales of cell-environment reactions. Data package contents reported here are the first version and contain pre- and post-processed data acquisition and subsequent downstream analysis files using various data source instrument method techniques and Mass Spectroscopy (MS) EMSL capabilities. This publication data package DOI is a comprehensive high-throughput multi-omics data lifecycle collection containing processed data method metadata. Support files include additional data download “Read Me” file containing data descriptor information and data source application ontologies (see data dictionary). Reported data download contents are structured for compliance with project data sharing guidelines, community standards initiatives, and sponsor stakeholder policies supporting FAIR data principles. For increased data availability and interoperability, GC-MS/LC-MS mass spectrometry datasets (Thermo .raw ) were deposited at the MassIVE database repository under the related data accession MSV000086931 and can be accessed by using the API. Statistical data processing software, analysis tools, and data workflows are listed below corresponding to the host repository long-term location.

Amplicon sequencing 16S ITS LC-MS/MS lipidomics mu↗

DOE OSTI2021

WA-Omic_LA.1.0 - Quantitative Lipidomics, Metabolomics, and Sequencing (16S/ITS) Publication Data DOI Package

Amplicon sequencing 16S ITS LC-MS/MS lipidomics mu↗

DOE OSTI2025

Alquimia v1.0: a generic interface to biogeochemical codes – a tool for interoperable development, prototyping and benchmarking for multiphysics simulators

Alquimia v1.0 is a generic interface to geochemical solvers that facilitates development of multiphysics simulators by enabling code coupling, prototyping and benchmarking. The interface enforces the function arguments and their types for setting up, solving, serving up output data and carrying out other common auxiliary tasks while providing a set of structures for data transfer between the multiphysics code driving the simulation and the geochemical solver. Alquimia relies on a single-cell approach that permits operator splitting coupling and parallel computation. We describe the implementation in Alquimia of two widely used open-source codes that perform geochemical calculations: PFLOTRAN and CrunchFlow. We then exemplify its use for the implementation and simulation of reactive transport in porous media by two open-source flow and transport simulators: Amanzi and ParFlow. We also demonstrate its use for the simulation of coupled processes in novel multiphysics applications including the effect of multiphase flow on reaction rates at the pore scale with OpenFOAM, the role of complex biogeochemical processes in land surface models such as the E3SM Land Model (ELM) and the impact of surface–subsurface hydrological interactions on hydrogeochemical export from watersheds with the Advanced Terrestrial Simulator (ATS). These applications make it apparent that the availability of a well-defined yet flexible interface has the potential to improve the software development workflow, freeing up resources to focus on advances in process models and mechanistic understanding of coupled problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1978

The room-temperature dissociation of the compound Au3Si

Three gold-18.6 at.% silicon specimens which were solidified by quenching from above the liquidus temperature have been reexamined after being stored at room temperature for about 8 years. It was found that the 'metastable' compound Au3Si formed on quenching had begun to dissociate by a surface nucleated, solid-state reaction. The reaction front had advanced about 0.2 mm from the surface, leaving a rim of dissociation products. These dissociation products were studied using optical and scanning electron microscopy, electron beam microprobe analysis and an X-ray micro-diffraction technique. It was concluded that the reaction produces elemental gold and silicon, as at higher reaction temperatures, but that the scale of dispersion is so extremely fine that the resulting microstructure cannot be resolved by scanning electron microscopy.

Bhattacharya, D.↗

NASA NTRS1985

Seasonal, diurnal, and solar cyclical variations of the limiting H(+) flux in the earth's topside ionosphere

Seasonal and solar cyclical variations in the limiting H(+) flux are compared over the solar minimum-to-maximum interval 1974-80. The comparisons are made on the bases of values derived with the MSIS-83 and -77 models, which in turn are based on Atmospheric Explorer-E O(+) and H(+) data from the ionosphere. The H(+) flux is obtained by integration of the H(+) continuity equation along magnetic flux tubes. The seasonal and cyclical variations are dominated by the neutral hydrogen density, although the O(+) boundary density, scale height and O(+)-H reaction somewhat ameliorate the changes caused by the density variations. Finally, the plasmasphere experienced an order of magnitude decrease in H(+) in going from solar minimum to maximum, which could have been caused by longer limiting flux escapes through more, longer-lived, shorter flux tubes.

Richards, P. G.↗

NASA NTRS1993

Towards a generalized computational fluid dynamics technique for all Mach numbers

Currently there exists no single unified approach for efficiently and accurately solving computational fluid dynamics (CFD) problems across the Mach number regime, from truly low speed incompressible flows to hypersonic speeds. There are several CFD codes that have evolved into sophisticated prediction tools with a wide variety of features including multiblock capabilities, generalized chemistry and thermodynamics models among other features. However, as these codes evolve, the demand placed on the end user also increases simply because of the myriad of features that are incorporated into these codes. In order for a user to be able to solve a wide range of problems, several codes may be needed requiring the user to be familiar with the intricacies of each code and their rather complicated input files. Moreover, the cost of training users and maintaining several codes becomes prohibitive. The objective of the current work is to extend the compressible, characteristic-based, thermochemical nonequilibrium Navier-Stokes code GASP to very low speed flows and simultaneously improve convergence at all speeds. Before this work began, the practical speed range of GASP was Mach numbers on the order of 0.1 and higher. In addition, a number of new techniques have been developed for more accurate physical and numerical modeling. The primary focus has been on the development of optimal preconditioning techniques for the Euler and the Navier-Stokes equations with general finite-rate chemistry models and both equilibrium and nonequilibrium thermodynamics models. We began with the work of Van Leer, Lee, and Roe for inviscid, one-dimensional perfect gases and extended their approach to include three-dimensional reacting flows. The basic steps required to accomplish this task were a transformation to stream-aligned coordinates, the formulation of the preconditioning matrix, incorporation into both explicit and implicit temporal integration schemes, and modification of the numerical flux formulae. In addition, we improved the convergence rate of the implicit time integration schemes in GASP through the use of inner iteration strategies and the use of the GMRES (General Minimized Resisual) which belongs to the class of algorithms referred to as Krylov subspace iteration. Finally, we significantly improved the practical utility of GASP through the addition of mesh sequencing, a technique in which computations begin on a coarse grid and get interpolated onto successively finer grids. The fluid dynamic problems of interest to the propulsion community involve complex flow physics spanning different velocity regimes and possibly involving chemical reactions. This class of problems results in widely disparate time scales causing numerical stiffness. Even in the absence of chemical reactions, eigenvalue stiffness manifests itself at transonic and very low speed flows which can be quantified by the large condition number of the system and evidenced by slow convergence rates. This results in the need for thorough numerical analysis and subsequent implementation of sophisticated numerical techniques for these difficult yet practical problems. As a result of this work, we have been able to extend the range of applicability of compressible codes to very low speed inviscid flows (M = .001) and reacting flows.

Walters, R. W.↗

NASA NTRS2001

Computational Aerothermodynamics in Aeroassist Applications

Aeroassisted planetary entry uses atmospheric drag to decelerate spacecraft from super-orbital to orbital or suborbital velocities. Numerical simulation of flow fields surrounding these spacecraft during hypersonic atmospheric entry is required to define aerothermal loads. The severe compression in the shock layer in front of the vehicle and subsequent, rapid expansion into the wake are characterized by high temperature, thermo-chemical nonequilibrium processes. Implicit algorithms required for efficient, stable computation of the governing equations involving disparate time scales of convection, diffusion, chemical reactions, and thermal relaxation are discussed. Robust point-implicit strategies are utilized in the initialization phase; less robust but more efficient line-implicit strategies are applied in the endgame. Applications to ballutes (balloon-like decelerators) in the atmospheres of Venus, Mars, Titan, Saturn, and Neptune and a Mars Sample Return Orbiter (MSRO) are featured. Examples are discussed where time-accurate simulation is required to achieve a steady-state solution.

Gnoffo, Peter A.↗

NASA NTRS2012

Carbon Isotopic Fractionation in Fischer-Tropsch Type Reactions and Relevance to Meteorite Organics

Fischer-Tropsch-Type (FTT) reactions have been hypothesized to contribute to the formation of organic compounds in the early solar system, but it has been difficult to identify a signature of such reactions in meteoritic organics. The work reported here examined whether temperature-dependent carbon isotopic fractionation of FTT reactions might provide such a signature. Analyses of bulk organic deposits resulting from FTT experiments show a slight trend towards lighter carbon isotopic ratios with increasing temperature. It is unlikely, however, that these carbon isotopic signatures could provide definitive provenance for organic compounds in solar system materials produced through FTT reactions, because of the small scale of the observed fractionations and the possibility that signatures from many different temperatures may be present in any specific grain.

Johnson, Natasha M↗

DOE OSTI2022

Mesoflow: An Open-Source Reacting Flow Solver for Catalysis at Mesoscale

We present the capabilities and software performance metrics of our open-source continuum solver for catalysis, Mesoflow, developed specifically for modeling transport and chemistry at the mesoscale. Our solver utilizes Cartesian block-structured adaptive mesh refinement to resolve complex catalyst surface morphologies directly obtained from X-ray tomography data. An immersed boundary based formulation enables rapid representation of complex geometries prevalent in most mesoporous catalyst interfaces. The solver is developed on top of open-source performance portable library, AMReX, providing parallel execution capabilities on current and upcoming high-performance-computing (HPC) architectures. Our flexible software framework enables integration of complex chemical mechanisms at heterogenous interfaces and time-split algorithms for circumventing highly disparate reaction and flow time-scales. Our current studies indicate a ten-fold performance gain by using graphics-processing-units (GPUs) compared to a single processor for representative problem sizes (2 million cell mesh). We will also present a brief introduction on how to build and use this software for application problems pertaining to catalytic upgrading and gas transport within porous catalyst particles.

adaptive meshing↗

DOE OSTI2025

Direct study of changes in catalyst structure-kinetic properties during redox transitions using a new time-resolved technique

Direct study of changes in catalyst structure-kinetic properties during redox transitions using a new time-resolved technique The Temporal Analysis of Products (TAP) pulse response methodology1 is a transient technique offering the time scale needed to deconvolve many reaction steps from the complex network typical to industrial catalytic processes. The traditional TAP measurement observes the gas phase dynamic response but, hereto now, has been devoid of any direct measurement of change in the catalyst itself. The development of an operando technique that couples gas phase transient kinetics to dynamic metal centers and surface species is presented. Significance Unification of the TAP methodology with time-resolved spectroscopic measurement can offer unprecedented insight into the complex kinetic phenomena regulated by the solid catalyst.

03 - NATURAL GAS↗

DOE OSTI2024

Tunable-fidelity wave functions for the ab initio description of scattering and reactions

Here, the no-core shell model (NCSM) is an ab initio method that solves the nuclear many-body problem by expanding the many-particle wave function into a (typically) harmonic oscillator basis and minimizing the energy to obtain the expansion coefficients. Extensions of the NCSM, such as its coupling with microscopic-cluster basis states, further allow for an ab initio treatment of light-ion nuclear reactions of interest for both astrophysics and nuclear technology applications. A downside of the method is the exponential scaling of the basis size with increasing number of nucleons and excitation quanta, which limits its applicability to mass A ≲ 16 nuclei, except for variants where the basis is further down-selected via some truncation scheme. We consider a basis selection method for the NCSM that was first introduced in the context of the large-scale shell model and captures the essential degrees of freedom of the nuclear wave function leading to a favorable complexity scaling for calculations and enabling ab initio reaction calculations in sd-shell nuclei. The particle configurations within the NCSM basis are ordered based on their contribution to the first moment of the Hamiltonian matrix that results from the projection onto the many-body basis. The truncation scheme then consists in retaining only the lowest-first-moment configurations, which typically contain only few many-body basis states (Slater determinants). As the energy threshold above which configurations are disregarded is increased, the size of the basis becomes an almost-continuous variable, allowing for tunable fidelity in the obtained wave functions. The resulting wave functions can then be used directly in ab initio reaction calculations. We present calculations for 7 Li and n + 12 C scattering using nucleon-nucleon interactions derived from chiral effective field theory and softened using the similarity renormalization group method. The obtained energy levels invariably demonstrate exponential convergence with the size of the basis, and we find improved convergence in scattering calculations. To demonstrate the possibilities enabled by the approach, we also present a first calculation for the scattering of neutrons from 24 Mg. The method presented in this work appears promising for future studies of nuclei with mass A > 16, opening multiple future research directions impacting both nuclear astrophysics and nuclear technology applications.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS1993

A large eddy simulation scheme for turbulent reacting flows

The recent development of the dynamic subgrid-scale (SGS) model has provided a consistent method for generating localized turbulent mixing models and has opened up great possibilities for applying the large eddy simulation (LES) technique to real world problems. Given the fact that the direct numerical simulation (DNS) can not solve for engineering flow problems in the foreseeable future (Reynolds 1989), the LES is certainly an attractive alternative. It seems only natural to bring this new development in SGS modeling to bear on the reacting flows. The major stumbling block for introducing LES to reacting flow problems has been the proper modeling of the reaction source terms. Various models have been proposed, but none of them has a wide range of applicability. For example, some of the models in combustion have been based on the flamelet assumption which is only valid for relatively fast reactions. Some other models have neglected the effects of chemical reactions on the turbulent mixing time scale, which is certainly not valid for fast and non-isothermal reactions. The probability density function (PDF) method can be usefully employed to deal with the modeling of the reaction source terms. In order to fit into the framework of LES, a new PDF, the large eddy PDF (LEPDF), is introduced. This PDF provides an accurate representation for the filtered chemical source terms and can be readily calculated in the simulations. The details of this scheme are described.

Gao, Feng↗

DOE OSTI2020

Developing Scaling Relationships for Molecular Electrocatalysis through Studies of Fe-Porphyrin-Catalyzed O 2 Reduction

The oxygen reduction reaction (ORR) is a multiproton/multielectron transformation in which dioxygen (O 2 ) is reduced to water or hydrogen peroxide and serves as the cathode reaction in most fuel cells. The ORR (O 2 + 4e – + 4H + → 2H 2 O) involves up to nine substrates and thus requires navigating a complicated reaction landscape, typically with several high-energy intermediates. Many catalysts can perform this reaction, though few operate with fast rates and at low overpotentials (close to the thermodynamic potential). Attempts to optimize these parameters, both in homogeneous and heterogeneous electrocatalytic systems, have focused on modifying catalyst design and understanding kinetic/thermodynamic relationships between catalytic intermediates. One such method for analyzing and predicting catalyst reactivity and efficiency has been the development of “molecular scaling relationships”. In this work, we share our experience deriving and utilizing molecular scaling relationships for soluble, iron-porphyrin-catalyzed O 2 reduction in organic solvents. These relationships correlate turnover frequencies (TOF max ) and effective overpotentials (η eff ), properties uniquely defined for homogeneous catalysts. Following a general introduction of scaling relationships for both homogeneous and heterogeneous electrocatalysis, we describe the components of such scaling relationships: (i) the overall thermochemistry of the reaction and (ii) the rate and rate law of the catalyzed reaction. We then show how connecting these thermodynamic and kinetic parameters reveals multiple molecular scaling relationships for iron-porphyrin-catalyzed O 2 reduction. For example, the log(TOF max ) responds steeply to changes in ηeff that result from different catalyst reduction potentials (18.5 decades in TOF max /V in η eff ) but much less dramatically to changes in η eff that arise from varying the pKa of the acid buffer (5.1 decades in TOF max /V in η eff ). Thus, a single scaling relationship is not always sufficient for describing molecular electrocatalysis. This is particularly evident when the catalyst identity and reaction conditions are coupled. Using these multiple scaling relationships, we demonstrate that the metrics of turnover frequency and effective overpotential can be predictably tuned to achieve faster rates at lowered overpotentials. This Account uses a collection of related stories describing our research on soluble iron-porphyrin-catalyzed ORR to show how molecular scaling relationships can be derived and used for any electrocatalytic reaction. Such scaling relationships are powerful tools that connect the thermochemistry, mechanism, and rate law for a catalytic system. We hope that this collection shows the utility and simplicity of the molecular scaling approach for understanding catalysis, for enabling direct comparisons between catalyst systems, and for optimizing catalytic processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Lasers for the observation of multiple order nuclear reactions

Nuclear reaction rates become nonlinear with respect to flux (cm −2 s −1 ) in extreme environments such as those found during stellar nucleosynthesis and terrestrial nuclear detonations. To observe these effects directly in the laboratory, extremely high particle fluences (cm −2 ) are necessary but not sufficient. Reactor-based neutron sources, such as the Institut Laue-Langevin’s high-flux neutron reactor, were previously the closest to meeting this challenge, albeit over ∼hour time scales. In ultra-high flux environments, where multiple reactions occur on picosecond time scales, nuclei are unable to return to their ground states between reactions; consequently, reactions take place on excited nuclei. To accurately model high-flux environments, data on the cross-sections of excited nuclear states are required, which differ significantly from those of ground states due to spin/parity effects. In order to replicate these effects in the laboratory, short high-fluence pulses on the order of the lifetime of a typical nuclear excited state (generally ≲1 ns) are required. Particle beams generated by high-intensity lasers are uniquely positioned to meet this need with the potential to produce fluences of 10 17 protons/cm 2 and 10 22 neutrons/cm 2 over a few pico-seconds or less. In addition to providing a quantitative analysis of the rates of multiple rapid reactions in general, the present work examines a number of laser-based experiments that could be conducted in the near future to observe multiple rapid reactions for laboratory-based astrophysics and the measurement of exotic cross-sections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2025

Cross-Scale Catalyst Modeling Applied to H 2 Storage and Release via Formic Acid

Here, we propose the Systems-to-Atoms (S2A) modeling framework that integrates the kinetics of reaction chemistry and structural configurations across various length scales with the aim of establishing a versatile template for multiscale modeling of reactive flow problems and to predict the operando activity of catalyst materials. The approach encompasses a microkinetic model to analyze surface reactions on individual facets of catalyst nanoparticles coupled with the computation of average surface reaction rates for catalyst nanoparticles of specific size distributions. Macro-homogeneous surface reaction kinetics are derived as a function of catalyst loading and used as input parameters for the continuum-scale reactor model. The cross-scale framework enables the optimization of catalyst utilization through reactor design and operating strategy. To demonstrate the framework, we studied the storage and release of hydrogen from formic acid, a promising liquid organic hydrogen carrier (LOHC), over Pd, Pt, and Cu catalysts. The framework predicts observed trends in formic acid dehydrogenation activity for catalysts with comparable weight loadings and metal particle diameters, demonstrating satisfactory quantitative alignment. Finally, the seamless transmission of parameter uncertainties between scales is also discussed.

08 HYDROGEN↗

DOE OSTI2023

A High-Entropy Oxide as High-Activity Electrocatalyst for Water Oxidation

High-entropy materials are an emerging pathway in the development of high-activity (electro)catalysts because of the inherent tunability and coexistence of multiple potential active sites, which may lead to earth-abundant catalyst materials for energy-efficient electrochemical energy storage. In this report, we identify how the multication composition in high-entropy perovskite oxides (HEO) contributes to high catalytic activity for the oxygen evolution reaction (OER), i.e., the key kinetically limiting half-reaction in several electrochemical energy conversion technologies, including green hydrogen generation. We compare the activity of the (001) facet of LaCr 0.2 Mn 0.2 Fe 0.2 Co 0.2 Ni 0.2 O 3-δ with the parent compounds (single B-site in the ABO 3 perovskite). While the single B-site perovskites roughly follow the expected volcano-type activity trends, the HEO clearly outperforms all of its parent compounds with 17 to 680 times higher currents at a fixed overpotential. As all samples were grown as an epitaxial layer, our results indicate an intrinsic composition–function relationship, avoiding the effects of complex geometries or unknown surface composition. In-depth X-ray photoemission studies reveal a synergistic effect of simultaneous oxidation and reduction of different transition metal cations during the adsorption of reaction intermediates. The surprisingly high OER activity demonstrates that HEOs are a highly attractive, earth-abundant material class for high-activity OER electrocatalysts, possibly allowing the activity to be fine-tuned beyond the scaling limits of mono- or bimetallic oxides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Reactive chemical transport simulations of geologic carbon sequestration: Methods and applications

Chemical reaction simulations are considerably used to quantitatively assess the long-term geologic carbon sequestration (GCS), such as CO 2 sequestration capacity estimations, leakage pathway analyses, enhanced oil recovery (EOR) efficiency studies, and risk assessments of sealing formations (caprocks), wellbores, and overlying underground water resources. All these require a deep understanding of the CO 2 - associated chemical reactions. To ensure long-term, safe CO 2 sequestration in the intended formations, modeling is the only way to plausibly assess the CO 2 flow, reaction, and transport over thousands of years. This review summarizes the multiple methodologies for describing homogeneous and heterogeneous chemical reaction patterns and multiscale application examples, the recent progress and current status of chemical reaction simulations for GCS, and the impact of such simulations on geological CO2 sequestration performance. Technical gaps and future challenges are also discussed for further study. The trends and challenges of such studies include: (1) the combination of coupled chemical, mechanical, and transport processes with calibrated experiments and associated uncertainty/risk assessments; (2) enhancement of the ability to simulate detailed geophysical and geochemical equations to mimic in situ conditions; and (3) characterization of multiscale subsurface systems with detailed conceptual models and assignment of suitable boundary conditions for field-scale sequestration fields. One major gap remaining is the current lack of accurate (and scale-justified) kinetic and equilibrium chemical reaction parameters under reservoir conditions. Advanced models that couple chemical, mechanical, and transport processes with scale-justified parameters, from lab to field-scale experiments, are required for quantitative assessments of sequestration capacity and the long-term safety of GCS projects.

58 GEOSCIENCES↗

DOE OSTI2022

Quantifying transport and electrocatalytic reaction processes in a gastight rotating cylinder electrode reactor via integration of Computational Fluid Dynamics modeling and experiments

Understanding the complexity of the multiple processes of mass, momentum, charge, and heat transport, and how these affect reaction kinetics at the electrode/electrolyte interface is one of the major challenges in the field of energy and catalysis. The rapid and rational scale-up of electrocatalytic systems to industrial scales require a detailed understanding of nonlinear transport-reaction processes, accessible only through the building of multi-physics models that capture with high fidelity the complexity of real-world devices. The gastight rotating cylinder electrode (RCE) reactor is a promising lab-scale tool that can decouple transport from intrinsic kinetics to generate data for first-principle models useful in the design of industrial, electrochemical reactors. Computational Fluid Dynamics (CFD) studies have previously been used to investigate the bulk flow in RCE reactors for simple corrosion and electroplating processes. However, the quantification of changes in local concentration within the viscous layer where catalysis takes place requires capturing the correct flow conditions inside the hydrodynamic boundary layer near the surface of the electrode. Further, this requires simulations with spatial resolution in the nm and μm scale and temporal resolutions between ms and s scales that are similar to the timescales for reactions on the electrode surface. In this study, experimental electrocatalysis is combined with CFD modeling to elucidate and parameterize the hydrodynamics in a gastight RCE reactor. CFD simulations of the electrochemical ferricyanide reduction reaction under mass transport limited conditions are used to evaluate the validity of the CFD model parameters by comparing calculated dimensionless mass transport descriptors to dimensionless correlations obtained experimentally. Justifications for assumptions and details of the simulation methods used in this study are presented to provide a detailed understanding of the effect that each model parameter has on the ability to accurately simulate electrocatalysis in RCE systems. The simulation methodology reported here is a first step towards the development of multi-scale models for the study of transport dependent electrocatalytic processes, such as the electrochemical transformation of CO 2 to fuels and chemicals.

42 ENGINEERING↗