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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,297 records · Page 72
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Understanding the Control of Speciation of Molybdenum Oxides in MFI-Type Zeolites

Metal oxide-impregnated zeolites are employed in a wide variety of catalytic reactions, including methane dehydroaromatization (MDA). The most studied catalysts for MDA are Mo carbides supported on H-ZSM-5, formed through the carburization of Mo-oxide-loaded H-ZSM-5. A complete structural understanding of these materials has not yet been achieved, limiting the potential for rational catalyst design for improved performance. We hereby pursue experimental and theoretical investigations of these catalyst precursors to uncover rational design principles. We employ temperature-programmed oxidation and extended X-ray absorption fine-structure experiments, density functional theory calculations, and QuantEXAFS analysis to unveil Mo-oxide speciation in H-ZSM-5. Finally, we demonstrate that Mo-oxides exist within these systems as a combination of various motifs, and the relative abundance of these species is controlled through tailored preparation methods. The synergies exploited in this work may be leveraged in other related catalysts. The conclusions drawn are applicable to other relevant applications of zeolite-supported metal oxides.

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

Mechanistically Informed Strategies for Site-Selective Atomic Layer Deposition

While atomic layer deposition (ALD) processes from across the periodic table have been designed to deposit conformal thin films, an atomistic view of disparate substrate sites reveals the possibility of even greater synthetic control and precision. An understanding of the mechanism by which a particular ALD precursor reacts (or does not react) at myriad surface sites remains in its infancy. Here, in this Perspective, we summarize site-specific chemical reaction strategies that utilize ALD precursors and tailored surface chemistry to discriminate among potential deposition sites as well as describe techniques and tools that can be used to investigate site-selective ALD (SS-ALD). The Perspective is focused on the science of site-selective vapor-phase surface reactions but inevitably reveals the potential utility of such surface synthetic precision.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tuning Optical and Electrical Properties of Vanadium Oxide with Topochemical Reduction and Substitutional Tin

Vanadium oxides are widely tunable materials, with many thermodynamically stable phases suitable for applications spanning catalysis to neuromorphic computing. The stability of vanadium in a range of oxidation states enables mixed-valence polymorphs of kinetically accessible metastable materials. Low-temperature synthetic routes to, and the properties of, these metastable materials are poorly understood and may unlock new optoelectronic and magnetic functionalities for expanded applications. In this work, we demonstrate topochemical reduction of α-V 2 O 5 to produce metastable vanadium oxide phases with tunable oxygen vacancies (>6%) and simultaneous substitutional tin incorporation (>3.5%). The chemistry is carried out at low temperature (65 °C) with solution-phase SnCl 2 , where Sn 2+ is oxidized to Sn 4+ as V 5+ sites are reduced to V 4+ during oxygen vacancy formation. Despite high oxygen vacancy and tin concentrations, the transformations are topochemical in that the symmetry of the parent crystal remains intact, although the unit cell expands. Band structure calculations show that these vacancies contribute electrons to the lattice, whereas substitutional tin contributes holes, yielding a compensation doping effect and control over the electronic properties. The SnCl 2 redox chemistry is effective on both solution-processed V 2 O 5 nanoparticle inks and mesoporous films cast from untreated inks, enabling versatile routes toward functional films with tunable optical and electronic properties. The electrical conductance rises concomitantly with the SnCl 2 concentration and treatment time, indicating a net increase in density of free electrons in the host lattice. This work provides a valuable demonstration of kinetic tailoring of electronic properties of vanadium–oxygen systems through top-down chemical manipulation from known thermodynamic phases.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Surface Manipulation on Pt 2.2 Ni(111) Nanocatalysts for Boosting Their ORR Performance in Alkaline Media

We have previously shown that Pt–Ni alloy nano-octahedra with {111} facets exhibit outstanding electrochemical performance in the oxygen reduction reaction (ORR) in acidic media when their surfaces are finely tailored at the atomic level. Here, in this investigation, we further refine the surface structure of Pt 2.2 Ni octahedral nanocatalysts to improve ORR performance in a 0.1 M KOH solution using diverse surface manipulation techniques. Through systematic analysis using electrochemical CO stripping, cyclic voltammetry, and X-ray photoelectron spectroscopy, we examined the surfaces of Pt 2.2 Ni octahedral nanocatalysts pretreated with various methods, including etching in acetic acid or perchloric acid, and subsequent electrochemical activation in an alkaline solution or an acidic solution. Among these treatments, those involving acidic media, particularly electrochemical cycling in acidic electrolytes, demonstrated significantly enhanced ORR activity in 0.1 M KOH. The latter exhibited a mass activity of 2.95 A/mg pt and a specific activity of 8.71 mA/cm 2 at 0.90 V, surpassing state-of-the-art Pt/C by 12-fold and 34-fold, respectively. Furthermore, this identified nanocatalyst displayed robust stability, with negligible activity decay observed after 10,000 cycles. This study suggests that the improved ORR activity can be attributed to the Pt-rich surfaces with well-preserved {111} lattices on the surface-modified Pt–Ni nano-octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-Pressure Phase Transition of Metastable Wurtzite-Like CuInSe 2 Nanocrystals

Ternary I–III–VI 2 semiconductors, such as CuInSe 2 , exhibit diverse polymorphs with unique structural characteristics and optoelectronic properties. This study investigates the pressure-induced phase transitions of metastable wurtzite-like CuInSe 2 nanocrystals. Using a combination of synchrotron X-ray diffraction, pair distribution function analysis, and density functional theory calculations, we reveal a transition from cation-ordered wurtzite-like (Pmc2 1 ) to cation-disordered NaCl-like (Fm3̅m) structures at 7.7 GPa. The cation-disordered NaCl-like phase persists upon decompression. Bulk modulus calculations highlight size-dependent deviations from bulk material behavior. These findings deepen our understanding of phase stability in colloidal I–III–VI 2 semiconductor nanocrystals, with implications for tailoring functional materials under extreme conditions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Sequential Infiltration Synthesis of Multinary Metal Oxides: The Role of Precursor Diffusion and Reactivity

Understanding volatile metal–organic precursor transport in polymer matrices during sequential infiltration synthesis (SIS) is critical to the design of hybrid materials of tailored composition and uniform structure. Here, we investigate the diffusion and reaction behavior of diethylzinc (DEZ) in poly(methyl methacrylate) (PMMA) matrices with variable indium and zinc incorporation. Unlike conventional SIS where precursors adduct or react directly with the polymer backbone, DEZ shows minimal interaction with PMMA. However, DEZ may interact strongly with In–OH or Zn–OH moieties that are previously incorporated into a PMMA thick film. Using spectroscopic ellipsometry, X-ray photoelectron spectroscopy depth profiling, and EDX line scans, we quantify Zn incorporation as a function of exposure time, polymer thickness, and previous infiltration steps. The Zn distribution evolves from surface-localized to deep within the ∼1 μm thick film with increasing DEZ exposures up to 30 min. A reaction-diffusion model incorporating a hindering factor to capture diffusivity decay due to product accumulation reproduces the Zn depth profile and yields physically meaningful parameters to guide future growth. Furthermore, this study provides a framework for interpreting metal–organic precursor infiltration behavior and highlights the utility of model-guided SIS process design.

diethylzinc↗
DOE OSTI2025

Annealing-Driven Phase Control Enables Plasmonic Tunability in Alloy Nanoparticles

A critical aspect of designing and realizing useful solid state materials is controlling phase and structure to tailor physical properties. While common for semiconductor and quantum materials, plasmonic materials have inhabited a narrow phase space typically comprising one or two elements, e.g., face-centered cubic metals. While this simplicity has enabled robust use and understanding of Au and Ag nanoparticles, it has also limited the design and manipulation of solid state properties. Here, we show that by tuning the phase and elemental composition of binary Au−Sn nanoparticles, the steady-state absorbance and ultrafast thermalization properties of plasmonic nanoparticles can be controlled. Solid state characterization suggests this is due to the dealloying of Sn and destabilization of the AuSn phase, leading to higher quality Au 5 Sn intermetallic phases alongside Au. Consequently, this work shows that phase control can profoundly influence the properties of plasmonic nanoparticles, providing important tunability for applications in catalysis, photothermal heating, and sensing.

Gold↗
DOE OSTI2025

NiAl–MoO 2 S 2 Nanoparticles: Structural Evolution and Mechanistic Insights into High-Performance Selenium Oxyanion Removal across Diverse pH Conditions

Advancing sorbent materials for the selective removal of toxic oxyanions from water requires synthetic control, tunable chemistry, and an atomic-level understanding of structure–function relationships. Here, we report the synthesis and detailed characterization of NiAl–MoO 2 S 2 , a novel layered double hydroxide (LDH) nanomaterial designed for the efficient sequestration of selenium oxoanions (SeO 3 2– and SeO 4 2– ) from complex aqueous environments. The material is synthesized through a room-temperature ion-exchange process, wherein interlayer NO 3 – anions in NiAl–LDH are replaced with MoO 2 S 2 2– clusters, forming high-surface-area, flower-like nanoparticles. Comprehensive structural analysis using the synchrotron X-ray pair distribution function, X-ray absorption spectroscopy, and X-ray photoelectron spectroscopy reveals a distinct chemical transformation of intercalated [MoO 2 S 2 ] 2– into [Mo 2 O 2 S 6 ] 2– -like clusters, generating redox-active interlayers that drive selenium capture. This tailored interfacial chemistry underpins the material’s exceptional sorption performance, achieving distribution coefficients (K d ) ≥ 10 6 mL/g and maximum capacities of 343 mg/g for SeO 4 2– and 514 mg/g for SeO 3 2– , outperforming state-of-the-art inorganic sorbents. Importantly, NiAl–MoO 2 S 2 maintains high selectivity and capacity across acidic, neutral, and alkaline pH, efficiently removing selenium from ppm to sub-10 ppb trace levels, even in the presence of competing ions typical of natural and industrial waters. The selenium uptake proceeds via reductive precipitation coupled with the oxidation of molybdenum and sulfide within the LDH framework. This study highlights the power of strategic synthetic modification and interlayer functionalization in LDHs to unlock new structural motifs and redox chemistries, offering a scalable route to advanced materials for environmental remediation.

Adsorption↗
DOE OSTI2026

Leveraging Polymorphism in YbCuBi to Map Transport and Elastic Properties

AMX Zintl compounds with the hexagonal ZrBeSi structure have gained significant attention for their remarkable vacancy tolerance and low thermal conductivity. Their 2D honeycomb sublattice, composed of M–X covalent bonds, is believed to contribute to high anharmonicity and unusual thermal transport properties. In this study, we explore the temperature-dependent polymorphism of YbCuBi as a model system to investigate the relationship between the structure and elastic and thermal transport properties in AMX Zintls. YbCuBi undergoes a structural transition from the “flat” Cu–Bi layers in the ZrBeSi structure to corrugated layers in the LiGaGe structure below 410 K, resulting in a distortion of its centrosymmetric structure. To probe the effects of this crystallographic transition, we employ inelastic neutron scattering and temperature-dependent resonant ultrasound spectroscopy. These experimental findings, coupled with first-principles calculations and thermal conductivity measurements, allow us to elucidate a direct relationship between corrugation of the honeycomb lattice and the observed changes in elastic and thermal transport properties. These insights can be extended to other Zintl phases with similar structure types, providing a platform for the rational design of functional materials with tailored thermal properties.

Chemical structure↗
DOE OSTI2026

Interfacial Hydrogen-Bond Dynamics in Transition Metal Compounds

Understanding how water behaves when confined within atomic layers of active transition-metal carbides, nitrides, and carbonitrides is essential for uncovering the fundamental principles needed to engineer solid–liquid interfaces at the atomic scale. Yet, how lattice element chemistry and surface termination groups collectively regulate the structure and mobility of such interlayer water remains poorly understood. Here, we present a composition-controlled investigation of interlayer water dynamics in layered transition-metal nitride, carbide, and carbonitride systems using a systematic integration of quasi-elastic neutron scattering (QENS), ab initio molecular dynamics (AIMD) simulations, and density functional theory (DFT) calculations. QENS measurements show that nitride-rich systems host mobile, translationally diffusing water with thermally activated self-diffusion coefficients on the order of 10 –10 m 2 s –1 , whereas mixed C/N lattices confine water to localized, nontranslational motion that is insensitive to temperature. AIMD and DFT reveal that lattice C/N chemistry and surface functional group composition reshape the first hydration layer by modulating the surface electronic structure and termination-dependent hydrogen-bond networks, leading to pronounced differences in water ordering and thermal resilience. On the other hand, fully carbide systems exhibit intermediate behavior, highlighting that water mobility is not primarily controlled by the hydration level alone but by the coupling between lattice composition and surface chemistry. Overall, this study establishes how surface chemistry and lattice composition jointly control interfacial hydrogen bond dynamics, offering a mechanistic framework for designing transition-metal layered materials with tailored interfacial transport properties.

Hydration↗
DOE OSTI2020

Direct Evidence of Charge Transfer upon Anion Intercalation in Graphite Cathodes through New Electronic States: An Experimental and Theoretical Study of Hexafluorophosphate

Graphite intercalation compounds continue to be central to technologies for electrochemical energy storage from anodes in established Li-ion batteries to cathodes in beyond Li-ion concepts paired with multivalent anodes. When used as a cathode, graphite intercalates a variety of anions with PF 6 - being among the most common. Paired with Li intercalation at the anode, the corresponding dual carbon battery yields high energy and power densities. Given the available choice of anions as intercalants, it is important to elucidate how the graphite structure accommodates them in order to tailor the molecular species to maximize charge and reversibility. However, the changes in electronic structure of the host graphite lattice upon anion intercalation are poorly understood compared to cations, which represent a fundamentally different reaction. Herein, PF 6 -intercalated graphite has been studied using techniques sensitive to electronic structure, namely, X-ray Raman spectroscopy (XRS), X-ray absorption near-edge spectroscopy (XANES), and X-ray emission spectroscopy (XES). Complementary full-potential, all-electron density functional theory calculations yielded excellent agreement with the spectra, thus providing insight into charge compensation in the graphite lattice. In particular, a pre-$π^*$ feature emerged in XRS/XANES, which is direct evidence of the removal of charge from the host lattice to compensate the intercalated anions, leading to an overall lowering of the Fermi energy level. This is expected to be characteristic of many intercalants in anion-intercalated graphite. The unambiguous identification of the origin of the pre-$π^*$ spectral feature, which is frequently seen in graphitic systems, is of broad interest to the spectroscopy of graphitic systems beyond the practical implications of anion-induced changes in the electronic properties for real devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The Current Understanding of Mechanistic Pathways in Zeolite Crystallization

Zeolite catalysts and adsorbents have been an integral part of many commercial processes and are projected to play a significant role in emerging technologies to address the changing energy and environmental landscapes. The ability to rationally design zeolites with tailored properties relies on a fundamental understanding of crystallization pathways to strategically manipulate processes of nucleation and growth. The complexity of zeolite growth media engenders a diversity of crystallization mechanisms that can manifest at different synthesis stages. Here, in this review, we discuss the current understanding of classical and nonclassical pathways associated with the formation of (alumino)silicate zeolites. We begin with a brief overview of zeolite history and seminal advancements, followed by a comprehensive discussion of different classes of zeolite precursors with respect to their methods of assembly and physicochemical properties. The following two sections provide detailed discussions of nucleation and growth pathways wherein we emphasize general trends and highlight specific observations for select zeolite framework types. We then close with conclusions and future outlook to summarize key hypotheses, current knowledge gaps, and potential opportunities to guide zeolite synthesis toward a more exact science.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Gas Evolution in Water Electrolysis

Gas bubbles generated by the hydrogen evolution reaction and oxygen evolution reaction during water electrolysis influence the energy conversion efficiency of hydrogen production. Here we survey what is known about the interaction of gas bubbles and electrode surfaces and the influence of gas evolution on practicable devices used for water electrolysis. Here, we survey the physical processes occurring during the life cycle of a bubble, summarize techniques used to characterize gas evolution phenomena in-situ and in practical device environments, and discuss ways that electrodes can be tailored to facilitate gas removal at high current densities. Lastly, we summarize efforts to model the behavior of individual gas bubbles and multiphase flows produced at gas evolving electrodes. We conclude our review with a short summary of outstanding questions which could be answered by future efforts to characterize gas evolution in electrochemical device environments or by improved simulations of multiphase flows.

Bubbles↗
DOE OSTI2025

Recent Advances in the Use of Ionic Liquids and Deep Eutectic Solvents for Lignocellulosic Biorefineries and Biobased Chemical and Material Production

Biorefineries, which process biomass feedstocks into valuable (bio)products, aim to replace fossil fuel-based refineries to produce energy and chemicals, reducing environmental and health hazards, including climate change, and supporting a sustainable economy. In particular, lignocellulose-based biorefineries, utilizing the most abundant renewable feedstock on Earth, have significant potential to supply sustainable energy, chemicals and materials. Ionic liquids (ILs, organic salts with low melting temperatures) and deep eutectic solvents (DESs, mixtures with eutectic points lower than the ideal mixture) are capable of dissolving some of the key lignocellulose polymers, and even the whole biomass. Furthermore, they have intrinsic advantages over molecular solvents, including safer usage profiles and high tunability, which allow tailored physicochemical properties. Such properties provide unique opportunities for the development of new processes that could unlock the full potential of future biorefineries. Here, we review the current state of lignocellulosic biomass processing with ILs and DESs, with a specific focus on the pretreatment chemistry, process flow and products from each component; followed by discussions on sustainability assessments and technological challenges. We aim to inform the research community about the opportunities, challenges and perspectives in developing truly sustainable lignocellulose-based biorefineries.

09 BIOMASS FUELS↗
DOE OSTI2025

Frontiers of Ionic Liquids in Carbon Dioxide Separation and Valorization

Ionic liquids (ILs) have emerged as highly tunable sorbents and membranes for gas separation, especially in the purification of CO 2 -containing gas streams such as air, natural gas, biogas, and syngas. Their negligible volatility, high thermal stability, and chemical versatility position them as promising alternatives to conventional amine and alkaline metal derivative-based systems, effectively addressing key challenges such as volatility, stability, and high regeneration energy. Here, this Review explores IL-derived systems for CO 2 -related gas separation across dense, porous, and supported categories. At the dense liquid level, we discuss strategies for tailoring IL properties to optimize CO 2 sorption, focusing on the correlation between IL-CO 2 interaction strength, uptake capacity, and regeneration energy. Key advancements in carbon capture, including amino-functionalized (AILs) and superbase-derived ILs (SILs), are highlighted, along with strategies such as chemical structure engineering, multiple binding site integration, alternative driving force exploration, and stability enhancement. Then, the porous liquids (PLs) scale focuses on the emerging field integrating IL properties with permanent porosity engineering, spanning ultramicropores (<5 Å) to macropores (around 100 nm). These innovations improve gas uptake capacity, accelerate transport kinetics, introduce the gating effect, and enable the coexistence of active sites with antagonistic properties within a single IL medium. At the supported IL scale, the discussion shifts to IL- and ionic pair-modified sorbents and membranes, emphasizing the modulation of cations and anions, confinement effects from porous supports, and the IL–interface interaction to enhance CO 2 separation performance, particularly in diluted gas streams. Beyond separation, this Review highlights IL-based integrated processes for CO 2 capture and conversion into value-added chemicals via thermocatalytic, electrocatalytic, and photocatalytic pathways. At each scale, advanced computational and experimental tools for IL design are also discussed, providing insights into stability enhancement, sorption efficiency, and process integration. The Review concludes by addressing existing challenges and outlining future directions for IL-driven innovations in gas separation technologies.

Qiu, Liqi [Univ. of Tennessee, Knoxville, TN (Unit↗
DOE OSTI2021

Experimental and Kinetic Modeling Study of 3-Methyl-2-butenol (Prenol) Oxidation

Longer chain alcohols with 4–5 carbon atoms are attractive alternative fuels as they can be derived from biological sources and since their combustion leads to lower exhaust gas levels of NO x and soot compared to commercial fossil fuels. The auto-ignition behavior of fuels that contain both a hydroxyl group and a C=C double bond in their molecular structure is not well established in the literature. Understanding the influence of these functional groups on the ignition behavior of fuels is critical in the development of tailor-made fuels for advanced combustion engines. In this study, ignition delay times of an unsaturated alcohol, 3-methyl-2-butenol (prenol), are measured using a high-pressure shock tube and a rapid compression machine at pressures of 15 and 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 in “air” in the temperature range 600–1400 K. Furthermore, a detailed kinetic model is developed and validated using the new experimental data in this study. In addition, speciation data in a jet-stirred reactor, ignition delay times, and laminar burning velocities available in the literature were also used to validate the new kinetic model. Fuel flux and sensitivity analyses are performed using this new model to determine the important fuel consumption pathways and critical reactions that affect the reactivity of prenol.

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

Multiscale Catalytic Fast Pyrolysis of Grindelia Reveals Opportunities for Generating Low Oxygen Content Bio-Oils from Drought Tolerant Biomass

Grindelia squarrosa (curlycup gumweed) biomass possesses unique biochemistry, cell wall composition, and leaf architecture tailored for prolific growth in arid and semiarid climates. Most notably, this plant has developed high levels of extractable resins that have high effective H/C eff ratios ((mol H - 2 x mol O)/mol C), which is hypothesized to lead to low coke formation during catalytic fast pyrolysis (CFP) over the ZSM-5 catalyst. In microscale experiments with high ZSM-5 loadings (biomass-to-catalyst mass ratio (B/C) ~ 0.1), in situ CFP generated high yields of aromatic hydrocarbons (30% carbon yield) while ex situ CFP favored aliphatic hydrocarbons (25% carbon yield). The difference between the two configurations was attributed to the constant catalyst temperature during ex situ CFP. Deactivation leading to partially deoxygenated vapor products occurred rapidly until B/C ≤ 0.5 by the adsorption of organic species blocking access to acid sites inside the micropores of the catalyst. This was followed by more gradual deactivation leading to primary vapor breakthrough, which we attribute to coke formation on acid sites on the external surface of ZSM-5 crystallites. Noncatalytic fast pyrolysis of Grindelia in a bench scale reactor produced oils with oxygen content (18 wt % on dry basis) and carbon yield (33%) comparable to those of CFP of woody biomass. The CFP of Grindelia further reduced the oxygen content to 7 wt % for in situ CFP and 4 wt % for ex situ CFP at B/C of 2-3. The good deoxygenation was attributed to a combination of a high H/C eff ratio and overall better quality of the pyrolysis vapors that were passed over the ZSM-5 catalyst. The high inorganic content of the Grindelia likely catalyzed pyrolysis to remove oxygenated coke precursors. This integrated CFP study demonstrated that Grindelia could be an important feedstock for generating stabilized noncatalytic and CFP oils for downstream processing into fuels and/or extraction of high-value chemicals. The preprocessing of this feedstock will be required to remove inorganics, which cause an irreversible deactivation of ZSM-5.

BIOMASS FUELS↗
DOE OSTI2022

Perspectives on Polyolefin Catalysis in Microfluidics for High-Throughput Screening: A Minireview

Polyolefins are the largest produced plastics in the world which traditionally employ continuous stirred tank reactors and fluidized bed reactors for commercial production. The operating condition, reaction kinetics, and molecular interactions inside the reactor strongly affect the polyolefin properties, which require stringent process control in conventional procedures. Understanding the catalytic pathway, behavior of polymer particles and effect of reactor conditions are essential for designing specific polymer properties, namely the molecular weight, chain length, polydispersity, etc. Microfluidics can play a significant role in designing polymers tailored to the user needs. Smaller channel dimensions help obtain uniform reaction conditions over the length of the microfluidic reactor in a controlled environment. With real-time monitoring techniques in microfluidics, even single particle growth of polymer can be studied to understand the parameters affecting the polymer properties. High throughput microfluidics can help catalyst screening in a short duration with less consumption of reagents generating less waste. When supplemented with efficient machine learning algorithms, automated high throughput microfluidics has the potential to rapidly optimize the process and develop new knowledge even with a limited data set. When trained on data sets generated using microfluidic experiments that are designed efficiently with working knowledge of the process, machine learning algorithms can provide the relationship between the multivariable parameters space and polymer properties, which is not possible with the traditional statistical methods and interpolation techniques. Here, the rise in the utilization of microfluidics, with the advancement of machine learning algorithms, for polyolefin catalysis, highlights the importance of microfluidics for catalyst discovery, parameter optimization, and understanding reaction pathway for producing polymers with specific properties for specialized applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗