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At least 649 records · Page 36

The Quasi-Biennial Oscillation in Model-Simulated and Observed Equatorial Temperature of the Lower Stratosphere

In an otherwise thorough survey of metrics for models that simulate the Quasi-Biennial Oscillation, Schenzinger et al. say “there is no comparable observational dataset” to compare with model-simulated stratospheric temperatures (Geosci. Model Dev. 10, 2157-2168, 2017). They compare model temperatures only with reanalysis datasets, which come from numerical weather prediction models and therefore are not direct observations. But stratospheric brightness temperatures have been directly observed by microwave radiometers on board a series of satellites since 1979. Christy and Drouilhet (J. Climate 7, 106-120, 1994) found a QBO signal in 1979-1992 data from the Microwave Sounding Unit’s lower stratospheric Channel 4 (with peak weighting function at the 75hPa pressure level and half-power values at 120 and 40hPa, about 20±5 km altitude). To detect the QBO signal, Christy and Drouilhet used a latitude weighting that matches the QBO’s anti-correlation between the Equator and ±15°. Fernandez et al. also found a QBO signal in 1979-2000 MSU data, using EOF analysis (J. Climate 17, 3934-3946, 2004). Recently, Christy and Covey extended Christy and Drouilhet’s analysis through 2017 (“Stratospheric Temperature,” Section 2b5 in State of the Climate in 2017. Bull. Amer. Meteor. Soc. 99, S150–S152; Figure 2.10c). The QBO signal was again clearly visible. Although temperature trends for the lower atmosphere are sensitive to inter-satellite calibration and other processing details, giving rise to some controversy, data for the lower stratosphere are more robust. Christy and Covey’s Figure 2.9 shows that data processed separately by the National Oceanic and Atmospheric Administration (NOAA) and by Remote Sensing Systems (RSS) gives a QBO index that is virtually identical to that of Christy’s group at the University of Alabama at Huntsville (UAH).

58 GEOSCIENCES↗

Gravity Separation

Mined crude ore to rare earth concentrate gravity separation process for Mountain Pass, CA. To access the model referenced in the report, please visit https://www.netl.doe.gov/energy-analysis/details?id=2C31C28E-C6D0-41A8-A419-3DB9628F8C22

58 GEOSCIENCES↗

Magnetic Separation

Mined crude ore to rare earth concentrate magnetic separation process for Mountain Pass, CA. To access the model referenced in the report, please visit https://www.netl.doe.gov/energy-analysis/details?id=5474798A-72A6-44EA-9AFC-A7813A1CDEDA

58 GEOSCIENCES↗

Chemical Looping Coal Gasification Sub-Pilot Unit Demonstration and Economic Assessment for IGCC applications (Final Report)

The Ohio State University (OSU) coal to syngas (CTS) technology is an advanced air separation process that can be applied for electricity production via an integrated gasification combined cycle (IGCC). The objective of the proposed project is to enable the OSU CLG technology for a commercially relevant demonstration by 2020. In order to accomplish this objective, small pilot scale demonstration of the CLG reactor system was performed. The small pilot test unit incorporates commercially scalable non-mechanical gas sealing and solids flow control components for extended operations of the integrated reactor system. A cumulative demonstration of greater than 100 hours was performed to confirm the reliability of the reactors (reducer and oxidizer) and non-mechanical devices in maintaining controlled solid circulation, gas sealing, and coal distribution in the reactor (reducer) as well as to confirm sustained syngas product performance. A comprehensive techno-economic analysis (TEA) of the OSU CLG process for IGCC application was conducted with the support of WorleyParsons, Ltd. (WP) and compared to the Department of Energy (DOE) baseline IGCC report. Using the data gained from the small pilot demonstration, a complete comprehensive techno-economic analysis (TEA) of the CLG process was conducted. The evaluation was used as basis to attract utilities and coal industries in Ohio. The project duration lasts 30 months (6 months of no cost extension). Ohio coal was used in the integrated CLG small pilot unit to convert to high hydrogen syngas. A demonstration of the integrated chemical looping reactor system at the 15 kW th scale accelerates technology commercialization in the near term. The 15 kWth demonstration addressed several major technology gaps, such as coal injection and distribution in the reducer, controllable solids circulation with the desired fuel to solids ratio, system pressure distribution for proper gas sealing, effects of contaminants and fuel/oxygen carrier residence time requirements. The fates of impurities, such as SO x and NO x was also investigated in unit demonstrations. WP conducted a comprehensive system TEA to optimize the OSU CLG process design for efficient electricity generation with greater than 90% CO 2 capture in IGCC applications. The conclusion of this project supports the further scale-up of the technology to a commercially applicable large pilot scale test unit for operation by 2020. More importantly, it benefits Ohio as it provides an economically competitive mean for power generation with carbon capture. Given the rise of natural gas usage and strict environmental regulations, the use of Ohio coal is expected to decrease and thus impact the coal economy in Ohio. The conclusion of this project provided way for Ohio coal to compete in the future and secure jobs in the energy sector.

01 COAL, LIGNITE, AND PEAT↗

Life Cycle Inventory of Current Photovoltaic Module Recycling Processes in Europe

With the rapid and accelerating growth of PV module installation and an increase of PV modules from the nineteen eighties and nineties reaching the end of their 30 year lifespan, their proper end of life treatment gets into focus. This report deals with the approaches, the environmental impacts and the recovered materials of PV module recycling. In this report, the environmental life cycle assessment of the current generation recycling of crystalline silicon (c-Si) and cadmium telluride (CdTe) PV modules is described. Due to the still limited waste stream today, c-Si PV modules are mainly treated in recycling plants designed for treatment of laminated glass, metals or electronic waste. Only the bulk materials glass, aluminium and copper are recovered, while the cells and other materials such as plastics are incinerated. CdTe PV modules have been treated in dedicated recycling plants for many years and life cycle inventories of this process have been published. The semiconductor is recovered in addition to glass and copper. Life cycle inventories of the recycling of current c-Si and CdTe PV modules are compiled following two modelling approaches related to recycling. The cut-off approach uses economic allocation to divide the total efforts of the recycling process between the treatment of the used PV module and the recovered products. The end-of-life approach considers the recycling process separately from the potentially avoided burdens due to recovered materials. The life cycle inventories of c-Si PV module recycling are based on data obtained from four European recyclers surveyed between 2015 and 2016. For CdTe PV module recycling, the life cycle inventories were established based on published data for the First Solar recycling facility in Germany. The life cycle impact assessment is done based on six environmental indicators previously identified as most relevant for PV electricity: particulate matter, freshwater ecotoxicity, human toxicity non-cancer effects, human toxicity cancer effects, mineral, fossil and renewable resource depletion and climate change. The life cycle inventories according to the cut-off approach can be applied to complement existing life cycle inventory data on PV systems. The environmental impacts of the recycling of c-Si PV modules are very small (maximum 1.1 %) compared to the impacts caused by the production of a 3 kWp residential PV system mounted on a slanted roof. In the case of CdTe PV module recycling, the treatment of the PV panels has the highest but still rather minor contribution in the indicator climate change (4.8 %). The life cycle inventories according to the end-of-life approach allow an assessment of the net environmental benefits of recycling. The recovery of glass, metals, and semiconductor material from c-Si and CdTe PV modules causes lower environmental impacts than the extraction, refinement and supply of the respective materials from primary resources. The highest potential benefits are observed in the indicator mineral, fossil and renewable resource depletion. The data quality of the recycling of c-Si PV modules is classified as fair since only limited information is available. In contrast, the data quality of CdTe PV module recycling is considered very good. The study was financed by the Swiss Federal Office of Energy (SFOE) and carried out in the framework of the Task 12 of the Photovoltaic Powers System Programme (PVPS) of the International Energy Agency (IEA).

14 SOLAR ENERGY↗

Modeling Salt-Material Interactions in Molten Salt Reactors: Opportunities and Path Forward

A revitalized interest in molten salt reactor technology has resulted in a concerted effort across US based national laboratories and universities to investigate and overcome the remaining scientific and engineering questions facing the industry. This report provides a detailed description of the atomistic modelling techniques that could be employed to investigate the atomic-level forces and behaviors governing salt chemistry and thermodynamics, and the corrosion of container materials in these systems. The molten salt environment is broken down into three unique regions in which atomic behaviors are governed by separate processes and forces. A discussion is given on how each region can be modelled using different computational methods. The objective of the models presented for each region is to understand and quantify the individual atom-to-atom forces driving corrosion processes and changes in salt chemistry. Once these fundamental mechanisms are better understood, larger models, which connect the regions, can be designed to investigate the long-term non-equilibrium behaviors exhibited by these molten salt systems. With a large enough computational effort, employing the modeling techniques discussed in this report to supplement experimental investigations, a greater understanding of the degradation of salt-facing structural materials can be gained, enabling more accurate lifetime prediction, greater safety and regulatory compliance, and faster material innovation.

36 MATERIALS SCIENCE↗

Analysis of Organoiodide Adsorption Mechanisms

If the United States were to engage in the reprocessing of used nuclear fuel, radioactive iodine must be removed from multiple plant off-gas streams to comply with governing regulations. One of these streams is the vessel off-gas (VOG), which arises from the separations process and is expected to contain iodine in primarily organic iodine forms and at parts-per-billion concentrations. The relative lack of knowledge surrounding organic iodine removal from the VOG prompted the US Department of Energy’s Office of Nuclear Energy to initiate experimental efforts targeted at understanding organic iodide removal from prototypic VOG streams. At Oak Ridge National Laboratory (ORNL), this effort has focused on developing a comprehensive understanding of iodine removal from VOG streams by using silver-based sorbents. An important aspect of this testing is developing an understanding of how the sorption of methyl iodide (CH 3 I), the most studied organic iodide species to date, compares with the sorption of other volatile organic iodide species potentially present in the VOG. The work presented here reflects initial testing that will continue to be developed, and final results will be incorporated into an end-of-year report that details a multiyear testing campaign designed to understand iodine mitigation from VOG streams. The goal of these experiments was to determine whether similar reaction pathways govern both CH 3 I and iodobutane (C 4 H 9 I) sorption onto silver mordenite (AgZ), a common silver-based iodine sorbent. More specifically, the authors hypothesized that the sorption of C 4 H 9 I by AgZ will result in the formation of butanol (C 4 H9OH). Effluent monitoring of CH 3 I sorption testing has confirmed methanol production, but analogous monitoring of effluents from C 4 H 9 I sorption studies has not been performed. A series of tests was completed to test this hypothesis with the aim of detecting C 4 H 9 OH downstream of the AgZ bed. Test conditions varied the bed depth, gas stream humidity, and bed temperature post sorption. The effluent gas stream downstream of the AgZ bed was sampled by using gas-tight syringes, and these samples were analyzed by a gas chromatograph coupled to a mass spectrometer. Thin bed C 4 H 9 I tests conducted at -65 and 0°C dew points did not result in C 4 H 9 OH detection in the effluent. This suggests that the sorption mechanism and subsequent reactions could be different from those observed for CH 3 I. The sorption testing continues; additional results will be included in final end-of-year report and will increase the fundamental understanding of organic iodide sorption by AgZ from VOG streams.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Environmental Monitoring Report, Calendar year 2020. Knolls Laboratory and Kesselring Site

The results of the effluent and environmental monitoring programs at the Knolls Laboratory and Kesselring Site are summarized and assessed in this report. Tables 1 - 4 summarize the major elements of the environmental monitoring programs at each site. Information regarding the U.S. Department of Energy – Office of Environmental Management (DOE-EM) Separations Process Research Unit (SPRU) Disposition Project (SPRU DP), is also included in this report; however, the project was completed in 2020 and will no longer be reported in subsequent reports. DOE-EM will be continuing to perform other Decontamination & Decommissioning (D&D) work at Knolls Laboratory and Kesselring Site, which may require environmental monitoring, and will be included in this report, as warranted. Operations at the Knolls Laboratory, which includes SPRU and other DOE-EM activities, and the Kesselring Site continue to have no adverse effect on human health and the quality of the environment.

54 ENVIRONMENTAL SCIENCES↗

Knolls Laboratory and Kesselring Site Environmental Monitoring Report (CY2019)

The results of the effluent and environmental monitoring programs at the Knolls Laboratory and Kesselring Site are summarized and assessed in this report. Tables 1 - 4 summarize the major elements of the environmental monitoring programs at each site. Information regarding the U.S. Department of Energy – Office of Environmental Management (DOE-EM) Separations Process Research Unit (SPRU) Disposition Project (SPRU DP), is also included in this report. Operations at the Knolls Laboratory, SPRU, and the Kesselring Site continue to have no adverse effect on human health and the quality of the environment.

54 ENVIRONMENTAL SCIENCES↗

Fundamental Studies on the Recovery of Rare Earth Elements from Coal and Coal Byproducts (Final Product Report)

The objective of this project was to collect fundamental information that can be used to develop disruptive physical and chemical separation methods that may be used to extract the rare earth elements (REEs) from coal-based feedstocks in a highly efficient, cost-effective, and environmentally benign manner. To meet the stated objective, a set of interrelated fundamental studies have been conducted. The project has been subdivided into three broad areas of tasks as follows, (1) measurement of surface forces in the thin liquid films (TLFs) of water confined between two macroscopic surfaces to establish the optimal conditions for efficiently collecting the ultrafine particles of rare earth minerals (REMs) present in the coal-based feedstocks using the flotation and/or the hydrophobic-hydrophilic separation process(es), (2) identification of the fundamental mechanisms by which REE ions adsorb and desorb on clay minerals present in coal byproducts, and the characterization of the ion-adsorption clays (IACs) present in U.S. coals, and (3) developing methods of extracting the REEs from the REMs and IACs present in US coal byproducts in a cost-effective and sustainable manner.

01 COAL, LIGNITE, AND PEAT↗

Carbon Electrodes from Powder River Basin Coal Development of Competitive Supercapacitor Electrodes of Diverse Compositions from Coal Extract

Recent demand for coal as a thermal energy source has decreased significantly and will likely continue to decrease as renewable sources of energy become more available and environmental concern and cost from burning coal makes it more costly than renewables. Given that Powder River Basin (PRB) coal in Wyoming has relatively low thermal energy, it is critical for Wyoming to employ coal in other capacities at the current energy transition period in history. Among many potential non-thermal applications, PRB coal can be utilized for membrane and electrode applications through the formation of carbon fibers. Coal-derived membranes can become low-cost, conductive membranes for use in electrodialysis separation processes. Carbon fiber derived electrodes have been shown be a cost-effective alternative to typical electrode materials that can meet or exceed the performance of current carbon electrode materials. In this talk, we demonstrate the manufacture of supercapacitor electrodes from Powder River Basin (PRB) coal-derived precursors. Specifically, PRB coal was treated in cheap solvents, partitioned into liquid extract and solid residue. An electropinning process has been developed that can convert either the liquid extract or the solid residue into carbon fiber mats. The electrospinning process is versatile with many tunable process parameters to achieve desirable physiochemical properties. For example, the coal residue can be manipulated by additional heat treatment, or by adding binders, salts, or surfactants to create a solution that can be electrospun into advanced carbon electrodes with desirable structural and surface properties. Similarly, some of the liquid extract (tar fraction) can be subsequently reacted with toluene diisocyanate to create resinous coal-derived polyurethane (PUs) as a spinnable ink. Carbon nanofiber mats made from our proprietary electrospinning process were further carbonized at temperature ranging from 700°C to 900°C before they are used as electrodes in supercapacitors. Galvanostatic charge-discharge (GCD) results show that the best performing PU fiber mats can deliver a specific capacitance of 604 F g -1 at the current density of 1 A g -1 . A carbon fiber mat from a different solvent extraction residue also delivered the specific capacitance of 508 F g -1 . These specific capacitance values are comparable to or better than commercial activated carbons, demonstrating the viability of manufacturing carbon nanofiber electrodes from coal without the use of a commercial polymer as binder in the spinning ink.

Cincotta, Robert↗

Novel Chalcopyrites for Advanced Photoelectrochemical Water Splitting

With the support of DoE’s EERE office, our team has established a unique tool-chest of capabilities, including theoretical modeling (Lawrence Livermore National Laboratory: LLNL), state-of-the-art synthesis (Hawaii Natural Energy Institute: HNEI, Stanford, and the National Renewable Energy Laboratory: NREL) and advanced materials and interfaces characterization (University of Nevada, Las Vegas: UNLV, and Lawrence Berkeley National Laboratory: LBNL), to accelerate the development of high efficiency and durable chalcopyrite materials for advanced photoelectrochemical (PEC) water splitting. Using this synergistic approach, we have successfully created new wide bandgap chalcopyrite photocathodes generating over 10 mA/cm 2 , developed innovative strategies to protect them from corrosion, and engineered novel integration methods to circumvent thin film materials mechanical, chemical and thermal incompatibility. In Task 1 “Modeling and synthesis of chalcopyrite photocathodes”, we expanded our library of wide bandgap chalcopyrites for PEC water splitting. With support from LLNL’s “Computational Materials Diagnostics and Optimization of PEC Devices”, LBNL’s “photophysical” and NREL’s “I-III-VI Compound Semiconductors for Water-Splitting” nodes, we investigated two new chalcopyrite candidates for PEC water splitting: Cu(In,Al)Se 2 and Cu(In,B)Se 2 . We also further developed ordered vacancy compounds, such as CuGa 3 Se 5 , with unprecedented durability during PEC waters splitting in acidic solutions. In Task 2 “Interfaces engineering for enhanced efficiency and durability”, we addressed both the non-ideal band-edge positions of chalcopyrites with respect to water redox potentials, as well as their chemical instability under PEC water splitting, with a buried-junctions approach. With help from NREL’s “High-Throughput Experimental Thin Film Combinatorial Capabilities” and “Corrosion Analysis of Materials” nodes, we engineered environmentally friendly n-type buffers, including Mn x Zn 1-x O, to adjust the chalcopyrite band-edge positions and achieved photovoltages as high as 925 mV. Also, we integrated non-precious catalytic-protecting layers, such as WO 3 , to enhance the water splitting long-term stability of chalcopyrite absorbers. Finally, in Task 3 “Hybrid photoelectrode device integration”, we proposed an innovative method to bond wide bandgap photocathodes onto narrow bandgap PV drivers at room temperature using conductive polymers. Our semi-monolithic approach addressed fundamental processing incompatibility issues, as both the photocathode and the PV driver are processed separately. Proof-of-concept whole-chalcopyrite tandems were obtained by consecutive exfoliation and transfer of fully integrated 1.85 eV CuGa 3 Se 5 and 1.13 eV CuInGaSe 2 stacks from their Mo/SLG substrates onto a new single FTO host substrate.

08 HYDROGEN↗

Molecular Aspects of Transport in Thin Films of Controlled Architecture (Final Technical Report)

The scientific and technological objectives of this project are motivated by problems in energy technologies that utilize differential transport in nanoscale confined volumes to achieve molecular separations. The core scientific phenomena that control observable behavior - wetting/dewetting, hydrophobicity, stochastic fluctuations in fluid flow, electrokinetics, etc. - are fundamentally different on the nanoscale, because the underlying forces that direct molecular motion are altered upon scaling to nanometer dimensions. We proposed to address this overarching problem by pursuing two objectives. Objective 1 targeted the development of single molecule-based electrokinetic, electrochemical and spectroelectrochemical probes of transport in one-dimensional (1D) nanostructures. Objective 2 focused on the interaction between wetting phenomena and nanoconfined flows under active (electrical and/or electrochemical) control. The studies were intended to develop the design rules, structural motifs, and operating principles needed to achieve singular control over molecular transport in nano-confined volumes, thereby impacting a broad spectrum of energy-relevant separations processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Computer Simulation of Complex Systems at the Extremes of pH (Final Report)

During the final funding period of the above-mentioned grant, a number of key milestones were achieved as they relate to the Separation Science program. Below are the descriptions of those efforts and the papers published in support of them (see also submitted publication list). There was a strong focus during the final funding period was on hydrated protons and the unique properties of acidic solutions, which as pertinent to many separations processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Adaptive Discovery and Mixed-Variable Optimization of Next Generation Synthesizable Microelectronic Materials

Design of new microelectronic materials is characterized by several challenges such as high-dimensionality of the atomic structure-composition variable space, formidable cost of directly using high-fidelity simulations for design optimization, dispersity in literature-reported similar materials and synthesis methods, complex physical mechanisms, and mixed qualitative and quantitative design variables that lead to a disjointed design space. Even though machine learning (ML) techniques have been employed to expedite materials innovation, existing methods treat ML and design optimization as two separate processes, failing to resolve the fundamental challenges associated with high dimensionality and mixed-variable complexity. We have developed a ML enhanced mixed-variable material design optimization framework to efficiently extract useful information from existing data in literature and physics-based simulations to guide the autonomous search for optimal materials. Our proposed framework is composed of four computational modules: (1) a natural language processing (NLP) based virtual screening module, (2) classification based concept exploration module, (3) a density functional theory (DFT)-based high-fidelity evaluation model, and (4) a novel latent-variable Gaussian process (LVGP) ML model for mixed-variable problems with uncertainty quantification, which seamlessly integrates with Bayesian Optimization (BO) and achieves superb efficiency through embedded physics-based dimension reduction. Our approach is demonstrated and validated using the testbed of functional materials exhibiting metal-insulation transitions (MITs), with the targeted reversible resistivity changes (∼10^5) near room temperature. At the end of the 30-month project, we have developed a series of new ML techniques using NLP, conditional variational autoencoders, active learning, latent-variable Gaussian processes, integrated with Bayesian optimization. Our project has resulted in new predicted MITs compounds and improved understanding of MITs microscopic mechanisms, which in turn will revolutionize microelectronics science to provide energy-saving solutions. Our research has improved both creativity and efficiency in transforming rare-event discoveries of new functional materials to persistent innovations. In addition to open-sourcing the online MIT database and the classification model, the LVGP open source code has been downloaded more than 15,000 times within two years. More than 40 MIT compounds have been identified and many have been pursued experimentally via collaborators. The research results are published in close to 20 collaborative papers in high-impact journals, such as Chem. Mater., Appl. Phys. Rev., Sci. Rep., among others of design space.

36 MATERIALS SCIENCE↗

Ecohydrological controls on root and microbial respiration in the East River watershed of Colorado

The main objective of this project was to conduct exploratory work to quantify how snow and rain water inputs influence the CO2 coming from the soil surface (soil CO2 flux), and its plant and microbial sources, in the East River watershed, near Crested Butte, Colorado. Knowledge gained from this effort laid the groundwork for a more comprehensive (ongoing) follow-on grant that is using a combination of experiments, field observations, machine learning and simulation modeling to fully disentangle these relationships. New field measurements were made at four locations along an elevational transect on Snodgrass Mountain at Rocky Mountain Biological Laboratory. These sites were chosen to differ in total snowpack and water table depth, and included both deciduous (aspen) and evergreen (spruce/fir) forest types. We used automated measurements of soil CO2 concentrations to quantify the total soil CO2 flux, and the vertical CO2 production within the soil profile at each site. Isotope (radiocarbon, 14C) measurements determined how much of the CO2 emitted from the soil surface came from plant respiration (root metabolism) versus microbial respiration (decomposition of soil organic matter) sources. Supporting data on plant phenology and microbial dynamics provided context for the observed variation in respiration sources. This work was motivated by our overarching hypothesis that quantifying belowground plant and microbial processes separately, and how they are influenced by snow and rain inputs, is necessary for understanding and predicting how the East River watershed ecosystems will respond to future environmental change.

54 ENVIRONMENTAL SCIENCES↗

A large-scale benchmarking of deterministic and stochastic derivative-free optimization algorithms

This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.

36 MATERIALS SCIENCE↗

Algorithm-guided experimentation for autonomous AI systems in self-driving laboratories

This presentation summarizes our work in the PrOMMiS project on benchmarking of data-driven optimization algorithms and their applications in self-driving laboratories. This work supports the broader project goal of accelerating the identification of promising separation methods and operating conditions for critical minerals separation processes. We present a systematic benchmarking study of 42 data-driven optimization algorithms on a broad collection of 502 test problems. The results identify BAM, GLCCLUSTER, and MULTIMIN as the most effective optimization solvers, with BAM showing the highest overall performance and solving more than 80% of the benchmark problems. The study also shows that no single solver consistently outperforms the others across all problem types, indicating that our future laboratory applications may benefit from using a small set of strong solvers rather than relying on a single method. The presentation also illustrates an in-silico chemical reactor case study showing that data-driven optimization methods can guide autonomous experimentation in a self-driving laboratory and identify optimal operating conditions within a small number of experiments. Overall, the results provide a basis for selecting efficient optimization methods and demonstrate the practical use of data-driven optimization in self-driving laboratory workflows.

36 MATERIALS SCIENCE↗