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At least 1,315 records · Page 73
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Developing aqueous solubilizing agents as an alternative to solvent extraction

Here, advancing separations science is important for the entire field of chemistry. One partitioning technique that would benefit from improvement is solvent extraction. Despite its effective and widespread use, the method suffers from some problems: generation of flammable organic waste, lengthy process times, and safety concerns associated with contacting organic solvents with acidic aqueous solutions. We developed an alternative separation method inspired by solvent extraction that side-steps those issues. Toward this end, we identified that the functionality of an extractant (an agent used in solvent extraction to pull analytes from the aqueous phase into the organic phase) would change if it was modified for water solubility. In this alternative scenario, the extractant transforms into an “aqueous solubilizing agent.” We discovered that adding this aqueous solubilizing agent alongside a precipitating agent caused the contaminants to precipitate, but not the analyte. This separation concept was demonstrated within the bounds of one of the most difficult partitioning problems, separating minor actinides (Am 3+ ) from lanthanides (Ln 3+ ). We discovered that the (HSO 3 Ph) 4 BTP (aq) aqueous solubilizing agent prevented Am 3+ (aq) from precipitating with Ln 3+ (aq) when f-element precipitating agents (NaF (aq) or HF (aq) ) were added. This separation boasts impressive Am 3+ (aq) recovery yield (90 ± 2 %), near quantitative Ln 3+ (aq) removal, and high separation factors [>3000, Am 3+ (aq) vs. Nd 3+ (aq) ]. It seems likely – given the large number of candidate extractants that could be modified for aqueous solubility and the numerous combinations of existing solubilizing and precipitating agents – that this alternative approach could be used broadly in place of solvent extraction and solve other important separation problems.

(HSO3Ph)4BTP(aq)↗
DOE OSTI2023

Multiscale Reactive Model for 1,3,5-Triamino-2,4,6-trinitrobenzene Inferred by Reactive MD Simulations and Unsupervised Learning

When high-energy-density materials are subjected to thermal or mechanical insults at extreme conditions (shock loading), a coupled response between the thermo-mechanical and chemical behaviors is systematically induced. Herein we develop a reaction model for the fast chemistry of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) at the mesoscopic scale, where the chemical behavior is determined by underlying microscopic reactive simulations. The slow carbon cluster formation is not discussed in the present work. All-atom reactive molecular dynamics (MD) simulations are performed with the ReaxFF potential, and a reduced-order chemical kinetics model for TATB is fitted to isothermal and adiabatic simulations of single crystal chemical decomposition. Unsupervised machine learning techniques based on non-negative matrix factorization are applied to MD trajectories to model the decomposition kinetics of TATB in terms of a four-component model. The associated heats of reaction are fit to the temperature evolution from adiabatic decomposition trajectories. Using a chemical species analysis, we show that non-negative matrix factorization captures the main chemical decomposition steps of TATB and provides an accurate estimation of their evolution with temperature. The final analytical formulation, coupled to a diffusion term, is incorporated into a continuum formalism, and simulation results are compared one-to-one against MD simulations of 1D reaction propagation along different crystallographic directions and with different initial temperatures. A good agreement is found for both the temporal and spatial evolution of the temperature field.

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

Multiple electron beam generation with different energies and comparable currents from a single cathode potential for high power traveling wave tubes (TWTs)

We present a technique for generating multiple electron beams with different energies and comparable currents from a single cathode stalk at a single potential using nested magnetically insulated coaxial diodes (MICDs). The application is for a multi-stream traveling wave tube. Particle-in-cell simulations are performed for an experimental parameter-based geometry where two thin-walled intense relativistic electron beams immersed in a strong uniform magnetic field propagate through a cylindrical vacuum channel. The analytically derived results are obtained by extending Fedosov’s solution for generating a hollow electron beam from an MICD on a cathode stalk in an infinite magnetic field. Two electron beams are generated and accelerated downstream assuming zero initial kinetic energy of the electrons from the cathodes. Results show both electron beam currents ranging from 66 to 2.8 kA with an energy difference ranging from 6% to 27% depending on voltages applied from 100 to 600 kV and the geometry of the two MICDs. An optimal geometry is a crucial factor in achieving the maximum energy difference between the electron beams for comparable currents. The analytical and numerical simulation results show good agreement. We are currently in the process of planning experiments using the electron beam accelerator (SINUS-6 at UNM) to validate the analytical and simulation results.

Islam, K. N. (ORCID:0000000214397710)↗
DOE OSTI2026

Wattchmen: Watching the Wattchers – High Fidelity, Flexible GPU Energy Modeling

Modern GPU-rich HPC systems are increasingly becoming energy-constrained. Thus, understanding an application’s energy consumption becomes essential. Unfortunately, current GPU energy attribution techniques are either inaccurate, inflexible, or outdated. Therefore, we propose Wattchmen, a flexible methodology for measuring, attributing, and predicting GPU energy consumption. We construct a per-instruction energy model using a diverse set of microbenchmarks to systematically quantify the energy consumption of GPU instructions, enabling finer-grain prediction and energy consumption breakdowns for applications. Compared with the state-of-the-art systems like AccelWattch (32%) and Guser (25%), across 16 popular GPGPU, graph analytics, HPC, and ML workloads, Wattchmen reduces the mean absolute percent error (MAPE) to 14% on V100 GPUs. Furthermore, we show that Wattchmen provides similar MAPEs for water-cooled V100s (15%) and extends to later architectures, including air-cooled A100 (11%) and H100 (12%) GPUs. Finally, to further demonstrate Wattchmen ’s value, we apply it to applications such as Backprop and QMCPACK, where Wattchmen ’s insights enable energy reductions of up to 35%.

Tran, Brandon [University of Wisconsin, Madison] (↗
DOE OSTI2023

A review of emerging photoinduced degradation methods for per- and polyfluoroalkyl substances in water

The remediation of per- and polyfluoroalkyl substances (PFAS) in water continues to garner significant attention due to their environmental persistence and adverse health effects. Among the various PFAS remediation methods, photoinduced approaches have recently emerged as promising techniques for the degradation of these persistent contaminants. However, many questions remain unanswered regarding the detailed mechanisms in these photoinduced methods as well as the best ways to leverage these approaches for PFAS degradation. In this review, we provide an update on recent experimental and theoretical developments in photoinduced PFAS degradation techniques over the past 2–5 years. We conclude with a perspective of promising research directions in this vibrant area and give recommendations on future experimental and computational approaches needed to further advance these photoinduced remediation capabilities.

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

Single-Particle Isotopic Analysis Using the Liquid Sampling-Atmospheric Pressure Glow Discharge Microplasma Coupled to an Orbitrap Mass Spectrometer

Isotope ratio (IR) determinations on individual particles can provide valuable information relative to the sample, including processing and dating, which could be valuable to geological and nuclear material analysis communities. In comparison to “bulk” measurements, in which all particle information is lost and homogenized within a sample, “particle” measurements allow for fingerprinting and can provide unique insights related to the sample’s nano- and micro- compositions. Furthermore, the complex nature of particles, with potential isobaric interferences from either the matrix or other elements within the same particle, poses a significant analytical challenge for conventional mass spectrometry platforms employed for elemental analysis due to their limited mass resolution. Presented here is the first demonstration of an ultrahigh resolution method for single particle (SP) isotopic analysis using the liquid sampling-atmospheric pressure glow discharge (LS-APGD) microplasma ionization source coupled to an Orbitrap mass spectrometer and FTMS Booster X2T acquisition/processing system. For proof of concept, well-characterized CeO 2 microparticles with a nominal diameter of 1.0 μm were analyzed at a mass resolution of ∼330,000. Important instrumental parameters were optimized to enable the detection of single particles. The 142 Ce/ 140 Ce ratio of individual particles and the population average were determined and compared to an SP inductively coupled plasma time-of-flight mass spectrometry (ICP-TOF-MS) analysis. The isotopic accuracy and precision were determined by two methods and found to be in good agreement with the SP-ICP-TOF-MS method, with the linear regression slope method providing a more accurate ratio, showing a ∼1.4% relative difference from the ratio determined from a particle digest. The encouraging performance of the method was further supported by a determined detection limit of 2.9 fg ( 142 Ce). The developed method is anticipated to overcome many of the challenges posed by isobaric interferences encountered in conventional mass spectrometry techniques when analyzing real-world samples for particle isotopic composition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrified Operando -Freezing of Electrocatalytic CO 2 Reduction Cells for Cryogenic Electron Microscopy

The ability to freeze and stabilize reaction intermediates in their metastable states and obtain their structural and chemical information with high spatial resolution would be very powerful to unravel the fundamentals in many important materials technologies such as catalysis and batteries. Here, we develop an electrified operando-freezing methodology for the first time to preserve these metastable states under electrochemical reaction conditions for cryogenic electron microscopy (cryo-EM) imaging and spectroscopy. Using Cu catalysts for CO 2 reduction as a model system, we observe restructuring of the Cu catalyst in a CO 2 atmosphere while the same catalyst remains intact in an air atmosphere at the nanometer scale. Furthermore, we discover the existence of single valance Cu (1+) state and C-O bonding at the electrified liquid-solid interface of the operando-frozen samples, which are key reaction intermediates that traditional ex situ measurements fail to detect. Finally, this work highlights our novel technique to study the local structure and chemistry of electrified liquid-solid interfaces, which has broad impact for many electrochemical reactions.

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

Surviving Under Pressure: The Role of Solvent, Crystal Size, and Morphology During Pelletization of Metal–Organic Frameworks

As metal–organic frameworks (MOFs) gain traction for applications, such as hydrogen storage, it is essential to form the as-synthesized powder materials into shaped bodies with high packing densities to maximize their volumetric performance. Mechanical compaction, which involves compressing the materials at high pressure, has been reported to yield high monolith density but often results in a significant loss in accessible porosity. Herein, we sought to systematically control (1) crystal size, (2) solvation, and (3) compacting pressure in the pelletization process to achieve high packing density without compromising the porosity that makes MOFs functional. It was determined that solvation is the most critical factor among the three factors examined. Solvation that exceeds the pore volume prevents the framework from collapsing, allowing for porosity to be maintained through pelletization. Higher pelletization pressure results in higher packing density, with extensive loss of porosity being observed at a higher pressure if the solvation is below the pore volume. Lastly, we observed that the morphology and size of the MOF particles result in variation in the highest achievable packing efficiency, but these numbers (75%) are still greater than many existing techniques used to form MOFs. Furthermore, we concluded that the application of pressure through pelletization is a suitable and widely applicable technique for forming high-density MOF-monoliths.

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

Geometric Transformations Afforded by Rotational Freedom in Aramid Amphiphile Nanostructures

Molecular self-assembly in water leads to nanostructure geometries that can be tuned owing to the highly dynamic nature of amphiphiles. There is growing interest in strongly interacting amphiphiles with suppressed dynamics, as they exhibit ultrastability in extreme environments. However, such amphiphiles tend to assume a limited range of geometries upon self-assembly due to the specific spatial packing induced by their strong intermolecular interactions. To overcome this limitation while maintaining structural robustness, we incorporate rotational freedom into the aramid amphiphile molecular design by introducing a diacetylene moiety between two aramid units, resulting in diacetylene aramid amphiphiles (D-AAs). This design strategy enables rotations along the carbon–carbon sp hybridized bonds of an otherwise fixed aramid domain. We show that varying concentrations and equilibration temperatures of D-AA in water lead to self-assembly into four different nanoribbon geometries: short, extended, helical, and twisted nanoribbons, all while maintaining robust structure with thermodynamic stability. In conclusion, we use advanced microscopy, X-ray scattering, spectroscopic techniques, and two-dimensional (2D) NMR to understand the relationship between conformational freedom within strongly interacting amphiphiles and their self-assembly pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Chemical and spectroscopic characterization of plutonium tetrafluoride

Anhydrous plutonium tetrafluoride is an important intermediate in the production of metallic Pu. This historically important compound is also known to exist in at least two distinct, yet understudied hydrate forms, PuF 4 ·xH 2 O(s) (0.5 ≤ x ≤ 2) and PuF 4 ·2.5H 2 O(s). X-ray diffraction (XRD), thermogravimetric analysis (TGA), and scanning electron microscopy (SEM) are the most common tools used to characterize these materials, often in a context for studying structural and morphological changes that arise from aging or calcination. However, fundamental electronic and vibrational spectroscopic information is rather scarce. Here, in this study, we measured the visible and shortwave infrared (SWIR) diffuse reflectance, Fourier transform infrared (FTIR), fluorescence and Raman spectra of PuF 4 (s) and PuF 4 ·xH 2 O(s) to obtain a better electronic and vibrational fingerprint. Our work provides clear indication of the polymeric structure of anhydrous PuF 4 , consistent with the Raman spectrum of UF 4 (s) and its hydrates. This is supplemented with XRD, TGA and SEM analysis. Findings in this study indicate that the spectra are modified by particle size, which in turn is influenced by synthetic technique.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Toward transferable empirical valence bonds: Making classical force fields reactive

The empirical valence bond technique allows classical force fields to model reactive processes. However, parametrization from experimental data or quantum mechanical calculations is required for each reaction present in the simulation. We show that the parameters present in the empirical valence bond method can be predicted using a neural network model and the SMILES strings describing a reaction. This removes the need for quantum calculations in the parametrization of the empirical valence bond technique. In doing so, we have taken the first steps toward defining a new procedure for enabling reactive atomistic simulations. This procedure would allow researchers to use existing classical force fields for reactive simulations, without performing additional quantum mechanical calculations.

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

Stability of the modulator in a plasma-modulated plasma accelerator

We explore the regime of operation of the modulator stage of a recently proposed laser-plasma accelerator scheme [Phys. Rev. Lett. 127, 184801 (2021)], dubbed the plasma-modulated plasma accelerator (P-MoPA). The P-MoPA scheme offers a potential route to high-repetition-rate, GeV-scale plasma accelerators driven by picosecond-duration laser pulses from, for example, kilohertz thin-disk lasers. The first stage of the P-MoPA scheme is a plasma modulator in which a long, high-energy “drive” pulse is spectrally modulated by copropagating in a plasma channel with the low-amplitude plasma wave driven by a short, low-energy “seed” pulse. The spectrally modulated drive pulse is converted to a train of short pulses, by introducing dispersion, which can resonantly drive a large wakefield in a subsequent accelerator stage with the same on-axis plasma density as the modulator. In this paper we derive the 3D analytic theory for the evolution of the drive pulse in the plasma modulator and show that the spectral modulation is independent of transverse coordinate, which is ideal for compression into a pulse train. We then identify a transverse mode instability (TMI), similar to the TMI observed in optical fiber lasers, which sets limits on the energy of the drive pulse for a given set of laser-plasma parameters. We compare this analytic theory with particle-in-cell (PIC) simulations and find that even higher energy drive pulses can be modulated than those demonstrated in the original proposal.

43 PARTICLE ACCELERATORS↗
DOE OSTI2023

How to GIWAXS: Grazing Incidence Wide Angle X‐Ray Scattering Applied to Metal Halide Perovskite Thin Films

Abstract The frequency of reports utilizing synchrotron‐based grazing incident wide angle X‐ray scattering (GIWAXS) to study metal halide perovskite thin films has exploded recently, as this technique has proven invaluable for understanding several structure‐property relationships that fundamentally limit optoelectronic performance. The GIWAXS geometry and temporal resolution are also inherently compatible with in situ and operando setups (including ISOS protocols), and a relatively large halide perovskite research community has deployed GIWAXS to unravel important kinetic and dynamic features in these materials. Considering its rising popularity, the aim here is to accelerate the required learning curve for new experimentalists by clearly detailing the underlying analytical concepts which can be leveraged to maximize GIWAXS studies of polycrystalline thin films and devices. Motivated by the vast range of measurement conditions offered, together with the wide variety of compositions and structural motifs available (i.e., from single‐crystal and polycrystalline systems, to quantum dots and layered superlatices), a comprehensive framework for conducting effective GIWAXS experiments is outlined for different purposes. It is anticipated that providing a clear perspective for this topic will help elevate the quality of future GIWAXS studies—which have become routine—and provide the impetus required to develop novel GIWAXS approaches to resolve unsettled scientific questions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Mineralogical, magnetic and geochemical data constrain the pathways and extent of weathering of mineralized sedimentary rocks

The oxidative weathering of sulfidic rock can profoundly impact watersheds through the resulting export of acidity and metals. Weathering leaves a record of mineral transformation, particularly involving minor redox-sensitive phases, that can inform the development of conceptual and quantitative models. In sulfidic sedimentary rocks, however, variations in depositional history, diagenesis and mineralization can change or overprint the distributions of these trace minerals, complicating the interpretation of weathering signatures. Here we show that a combination of bulk mineralogical and geochemical techniques, micrometer-resolution X-ray fluorescence microprobe analysis and rock magnetic measurements, applied to drill core samples and single weathered fractures, can provide data that enable the development of a geochemically consistent weathering model. This work focused on one watershed in the Upper Colorado River Basin sitting within the Mesaverde Formation, a sedimentary sandstone bedrock with disseminated sulfide minerals, including pyrite and sphalerite, that were introduced during diagenesis and subsequent magmatic-hydrothermal mineralization. Combined analytical methods revealed the pathways of iron (Fe), carbonate and silicate mineral weathering and showed how pH controls element retention or release from the actively weathering fractured sandstone. Drill core logging, whole rock X-ray diffraction, and geochemical measurements document the progression from unweathered rock at depth to weathered rock at the surface. X-ray microprobe analyses of a 1-cm size weathering profile along a fracture surface are consistent with the mobilization of Fe(II) and Fe(III) into acidic pore water from the dissolution of primary pyrite, Fe-sphalerite, chlorite, and minor siderite and pyrrhotite. These reactions are followed by the precipitation of secondary minerals such as of goethite and jarosite, a Fe-(oxyhydr)oxide and hydrous Fe(III) sulfate, respectively. Microscale analyses also helped explain the weathering reactions responsible for the mineralogical transformations observed in the top and most weathered section of the drill core. For example, dissolution of feldspar and chlorite neutralizes the acidity generated by Fe and sulfide mineral oxidation, oversaturating the solution in both Fe-oxides. The combination of X-ray spectromicroscopy and magnetic measurements show that the Fe(III) product is goethite, mainly present either as a coating on fracture surfaces in the actively weathering region of the core or more homogeneously contained within the unconsolidated regolith at the top of the core. Low-temperature magnetic data reveal the presence of ferromagnetic Fe-sulfide pyrrhotite that, although it occurs at trace concentrations, could provide a qualitative proxy for unweathered sulfide minerals because the loss of pyrrhotite is associated with the onset of oxidative weathering. Pyrrhotite loss and goethite formation are detectable through room-temperature magnetic coercivity changes, suggesting that rock magnetic measurements can determine weathering intensity in rock samples at many scales. In conclusion, this work contributes evidence that the weathering of sulfidic sedimentary rocks follows a geochemical pattern in which the abundance of sulfide minerals controls the generation of acidity and dissolved elements, and the pH-dependent mobility of these elements controls their export to the ground- and surface-water.

58 GEOSCIENCES↗
DOE OSTI2020

Advanced Laser-driven Plasma Accelerator Electron-beam Diagnostics with COTR Techniques

A significant advance in laser-driven plasma accelerator (LPA) electron-beam diagnostics has recently been demonstrated based on coherent optical transition radiation (COTR) imaging. We find COTR signal strengths from a microbunched subset of beam exiting the LPA to be several orders of magnitude higher than that of incoherent optical transition radiation (OTR). The transverse sizes are only a few microns as deduced from the point-spread-function-related lobe structure. In addition, the far-field COTR interferometric images obtained on the same shot provide beam-size limits plus divergence and pointing information at the sub-mrad level when compared to a modified analytical model. The integrated image intensities can be used to estimate the microbunching fraction and relatable to the LPA process. Initial results in a collaborative LPA experiment will be reported for electron beam energies of about 215 MeV. A revised configuration is proposed to record energy and ene rgy spread via COTR on the same shot with the interferometer.

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Electrochemical Mitigation of Corrosion in Molten Chloride Salts During CSP Plant Operation

We are designing an electrochemical flow-cell for removal of corrosive impurities from molten chloride salt Gen3 Concentrating Solar Power (CSP) plants during plant operation. Corrosive impurities will inevitably form in molten chloride salts upon exposure to air and moisture. We previously showed that even small amounts of these impurities, especially MgOHCl, will be detrimental in Gen3 CSP plants, necessitating prohibitively expensive containment alloys and frequent replacement of corroded components. Pre-purification of salt with Mg metal at temperatures above 650 degrees C is the current method for removing corrosive impurities from chloride salts before they are introduced to CSP systems. However, this is not a suitable method for impurity removal during plant operation. First, this method will produce MgO particulates which will damage plant components. Second, Mg metal is solid at the low temperature point (500 degrees C), so the purification will not proceed at a fast rate. At the high temperature point, Mg is soluble. In this case, fast purification may proceed, but dissolved metal is likely to precipitate out in cold-temperature point components, causing damage. In contrast, our electrochemically driven method allows fast Mg-based purification to proceed at the low temperature point, without formation of harmful particulates and without the risk of Mg metal precipitation. This novel approach is inspired by electrorefining techniques that are widely employed in industrial metallurgy for removal of impurities from metals. Impurities in the incoming molten salt will be reduced to inert MgO at the cathode, which can be removed by periodically washing the cell with acid. Simultaneously, Mg dissolution at the anode will ensure salt composition is maintained, with no net removal of Mg2+. We have validated this electrochemical approach at lab scale under static conditions with batch rectors. Furthermore, we have performed analytical modeling and technoeconomic analysis to produce a preliminary engineering design for the purification flow cell.

CSP↗
DOE OSTI2024

Use of carbonyldiimidazole as a derivatization agent for the detection of pinacolyl alcohol, a forensic marker for Soman, by EI-GC–MS and LC-HRMS in official OPCW proficiency test matrices

Pinacolyl alcohol (PA), a key forensic marker for the nerve agent Soman (GD), is a particularly difficult analyte to detect by various analytical methods. In this work, we have explored the reaction between PA and 1,1'-carbonyldiimidazole (CDI) to yield pinacolyl 1H-imidazole-1-carboxylate (PIC), a product that can be conveniently detected by gas chromatography–mass spectrometry (GC–MS) and liquid chromatography-high-resolution mass spectrometry (LC-HRMS). Regarding its GC–MS profile, this new carbamate derivative of PA possesses favorable chromatographic features such as a sharp peak and a longer retention time (RT = 16.62 min) relative to PA (broad peak and short retention time, RT = 4.1 min). Additionally, the derivative can also be detected by LC-HRMS, providing an avenue for the analysis of this chemical using this technique where PA is virtually undetectable unless present in large concentrations. From a forensic science standpoint, detection of this low molecular weight alcohol signals the past or latent presence of the nerve agent Soman (GD) in a given matrix (i.e., environmental or biological). The efficiency of the protocol was tested separately in the analysis and detection of PA by EI-GC–MS and LC-HRMS when present at a 10 μg/mL in a soil matrix featured in the 44th PT and in a glycerol-rich liquid matrix featured in the 48th Official Organization for the Prohibition of Chemical Weapons (OPCW) Proficiency Test when present at a 5 μg/mL concentration. In both scenarios, PA was successfully transformed into PIC, establishing the protocol as an additional tool for the analysis of this unnatural and unique nerve agent marker by GC–MS and LC-HRMS.

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

Moving from Fundamental Knowledge of Kinetics and Mechanisms on Surfaces to Prediction of Catalyst Performance in Reactors

Catalysis is defined by kinetics, but after over a century of catalyst development our kinetic and mechanistic knowledge governing real-world catalysis is still severely lacking. This Perspective considers how we can use the precise knowledge available from both theoretical and fundamental experimental techniques to understand and even predict catalytic performance under operational conditions. Here, we describe advances that link fundamental and "real-world" measurements, crucial elements required to successfully recreate a reaction network, and avenues which appear to offer viable routes to success.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗