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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quark and gluon two-loop beam functions for leading-jet p T and slicing at NNLO

We compute the complete set of two-loop beam functions for the transverse momentum distribution of the leading jet produced in association with an arbitrary colour-singlet system. Our results constitute the last missing ingredient for the calculation of the jet-vetoed cross section at small veto scales at the next-to-next-to-leading order, as well as an important ingredient for its resummation to next-to-next-to-next-to-leading logarithmic order. Our calculation is performed in the soft-collinear effective theory framework with a suitable regularisation of the rapidity divergences occurring in the phase-space integrals. We discuss the occurrence of soft-collinear mixing terms that might violate the factorisation theorem, and demonstrate that they are naturally absorbed into the beam functions at two loops in the exponential rapidity regularisation scheme when performing a multipole expansion of the measurement function. As in our recent computation of the two-loop soft function, we present the results as a Laurent expansion in the jet radius R. We provide analytic expressions for all flavour channels in x space with the exception of a set of R-independent non-logarithmic terms that are given as numerical grids. We also perform a fully numerical calculation with exact R dependence, and find that it agrees with our analytic expansion at the permyriad level or better. Our calculation allows us to define a next-to-next-to-leading order slicing method using the leading-jet p T as a slicing variable. As a check of our results, we carry out a calculation of the Higgs and Z boson total production cross sections at the next-to-next-to-leading order in QCD.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Metal-organic-framework and walnut shell biochar composites for lead and hexavalent chromium removal from aqueous environments

Extensive research in recent years has explored the realm of porous carbon composites for various applications, including electrochemistry, structural materials, environmental remediation, and more. In particular, the fabrication of porous carbon composites using a metal-organic framework (MOF) and biochar (BC) for aqueous remediation is a fairly new avenue of research. In this study, a MOF-BC composite was synthesized with unmodified and chemically modified BCs using solvothermal synthesis. The composites were used as adsorbents to remediate heavy metals, such as lead (II) and chromium (VI), from aqueous environments. Here, it was verified that the MOF was homogeneously deposited onto the BC's surface using various material characterization techniques. Lead and chromium adsorption studies revealed a high adsorption capacity with greater than 99% removal for lead and ∼65% for chromium, respectively. Impressively, for lead, the highest observed experimental adsorption capacity of the MOF-chemically modified BC composite was 535 mg/g, compared to 240 mg/g for pristine BC. Meanwhile, the adsorption capacity of the same MOF-BC composite for chromium ions was low at 18 mg/g, compared to 80 mg/g for the chemically modified BC. The MOF-BC had a rapid adsorption rate, achieving equilibrium at only 150 min of reaction time for lead ions. MOF-BCs have higher adsorption for cationic lead through physisorption and ion-exchange mechanisms, whereas, for anionic chromium, removal is dominated only by physisorption mechanisms. The outcomes and methodological developments attained in this study offer a novel and compelling approach for synthesizing MOF-BC composites for aqueous remediation applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Stability of Tin-Lead Halide Perovskite Solar Cells

Tin-lead perovskites have low band gaps (1.2 eV - 1.4 eV) that offer complementary absorption spectra to mixed halide perovskites with band gaps in the range of 1.6 eV - 1.85 eV. In combination, tin-lead and mixed halide perovskites can be used to make efficient all-perovskite tandem solar cells. While these can achieve high efficiency, they are hampered by the unproven longterm stability of tin-containing perovskites. We make the first demonstration of tin-lead perovskite solar cells that pass benchmark 1000-hour tests of stability under stressors of heat, light, and atmospheric exposure. We identify that mixed tin-lead perovskites oxidise by a different chemical pathway, one that is much less favourable, than the oxidation pathway followed by pure tin perovskites, making them significantly more stable. Fortuitously, mixed tin-lead perovskites also have band gaps that are close to ideal for the rear cell of an all-perovskite monolithic two-junction tandem. Beyond selecting the composition of the perovskite to be one that has inherently suppressed tendency to oxidise, we also fabricate a novel heterojunction-based architecture that eliminates the commonly used acidic PEDOT:PSS layer, which leads to enhanced stability. By packaging the resulting solar cell in a glass-on-glass package with a pliable low-elastic-modulus polyolefin encapsulant and a butyl rubber edge seal, we also demonstrate that the low band gap perovskite solar cell that passes the IEC damp heat test for thin film solar cells - a milestone that demonstrates the removal of a significant impediment to the commercialization of high efficiency perovskite tandem solar cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Understanding Lead Times of Warm Water Volumes to ENSO Sea Surface Temperature Anomalies

The equatorial Pacific warm water volume (WWV) and western equatorial Pacific WWV (WWV w ) are two important long-lead time El Niño-Southern Oscillation (ENSO) event precursors. Here, for this work, we utilize the recharge-discharge oscillator framework to obtain the analytical solution of WWV and WWV w lead times to ENSO sea surface temperatures (SSTs). Both WWV and WWVw lead times show a strong dependence on the inherent ENSO periodicity, whereas WWV lead time is further modulated by the air-sea coupling strength and ENSO SST spatial pattern. The derived solution is able to explain observed decadal variations in lead times of WWV to SST in terms of variations in ENSO periodicity and air-sea coupling strength.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

Systematic Measurements and Analyses for Lead Void Reactivity Worth in a Plutonium Core and Two Uranium Cores with Different Enrichments

To validate lead (Pb) nuclear cross sections, a series of integral experiments to measure lead void reactivity worth was conducted systematically in three fast neutron spectra with different fuel compositions on the Comet critical assembly of the National Criticality Experiments Research Center. Previous experiments in high-enriched uranium (HEU)/Pb and low-enriched uranium (LEU)/Pb systems had been performed in 2016 and 2017, respectively. A follow-on experiment in a plutonium (Pu)/Pb system has been completed. The Pu/Pb system was constructed using lead plates and weapons-grade Pu plates that had been used in the Zero Power Physics Reactor (ZPPR) of Argonne National Laboratory until the 1990s. Furthermore, the HEU/Pb system was reexamined on the Comet critical assembly with a newly installed device that can measure the compression of the stack, improving reproducibility. Using the lead void reactivity worth measured in these three cores with different fuel compositions, the latest nuclear data libraries, JENDL-4.0 and ENDF/B-VIII.0, were tested with the Monte Carlo calculation code MCNP® version 6.1. As a result, the calculations by ENDF/B-VIII.0 were confirmed to agree with lead void reactivity worth measured in all the cores. It was furthermore found that the calculations by JENDL-4.0 overestimate by more than 20% for the Pu/Pb core while being in good agreement for the HEU/Pb and LEU/Pb cores.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

The Stress Analysis of PF1A Lower Terminals, Leads, and Bus Bars for NSTX-U

Both PF1A upper coils and lower coils experienced difficult situations during the National Spherical Torus Experiment–Upgrade (NSTX-U) machine operations in 2016. There are huge up-down electromagnetic forces on PF1A terminals, coil leads, and bus bars. Therefore, further analysis and additional reinforcement supports are needed to reduce the stress on the coil terminals and leads. Structural, thermal, and electromagnetic analyses of the three-dimensional PF1A lower bus bar and coil lead model have been performed using imported electromagnetic loads with the worst cases of 96 scenarios through the global Biot-Savart stick model. The reinforcement blocks for the PF1A lower coil leads and flags and two clamps were analyzed and installed for field testing. Finally, the coil leads and bus bars used in the field testing were qualified for the normal NSTX-U operating loads allowing similar reinforcement details to be used in the real NSTX-U machine.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Solid Phase Processing of Lead-Free Brass with Carbon Additives

Currently, “lead-free” brass alloys (like C27450/C27451/C6930), used extensively in drinking water fixtures and automotive, electrical, and electronic applications contain maximum 0.25% lead to maintain mechanical performance and machinability. Adding graphite to brass as an alternative to lead, using casting, powder metallurgy, and extrusion methods, has been explored previously. However, all these methods have proven to be energy-, time-, and resource-intensive, while not enabling performance equivalent to that of C36000 brass. In this project, we developed a one-step approach using friction extrusion and ShAPE to make lead-free brass/graphite components such as wires, rods and tubes with mechanical performance equivalent to commercial lead-free brass alloys. Manufacturing temperatures were maintained ~550-730 °C with feed rates ranging between 4 – 25 mm/min. Results show larger grains at the center of the rods and wires with smaller grains developing at the edges. Graphite particles were sheared in the direction of extrusion with higher strains observed towards the edges. Hardness of the brass/graphite samples was over 25% higher than that of the corresponding brass-only samples (rods and wires), also friction extruded. Our results show that the sub-micron graphite plays an important role in limiting process temperature and restraining grain growth during friction extrusion, thus reducing grain size in composites.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Healable Coatings as a Mechanism to Repair Leading Edge Erosion in Wind Energy

Wind turbine blades are highly engineered structures designed to face temperature extremes and high winds. However, erosion of the blade's leading edge and subsequent repair remains a significant and costly challenge for the wind energy industry. Repair of these leading edges can lead to large amounts of downtime for the turbine and significant operational inefficiencies. In this work, the strength of adhesion and healing ability of a commercially available vitrimer (Mallinda's VITRIMAX) was compared to that of a thermoplastic resin, which has previously been demonstrated in wind energy applications (Arkema's Elium) to evaluate their efficacy as surface coatings for wind turbine blades, particularly their leading edges. Vitrimers are a class of inherently reprocessable thermosets, and it was theorized that vitrimer-based leading edge coatings could enable more robust and efficient wind turbine blades with decreased operational downtime and safer maintenance practices. It was found that the VITRIMAX adhered better to the wind blades' surfaces than both the manufacturer's paint and Elium, with increases in pull-off strength of adhesion ranging from 24% to 83% above that of the original paint. Furthermore, the VITRIMAX adhered strongly to the underlying composite of each blade with strength of adhesion values increasing in ranges from 42% to 97% above that of the original paint. Finally, the vitrimer coating showed an 88% decrease in surface roughness compared to end-of-life blade materials, and initial healing demonstrations in which coatings were manually scratched and subsequently healed exhibited an ~84.5% decrease in scratch depths.

Hubbard, Amber [ORNL]↗
DOE OSTI2019

Mechanical Behavior of Lead at High Strain Rates

This paper presents a study on the material behaviors and constitutive models of lead at high strain rates. Quasi-static compressive tests and split Hopkinson pressure bar (SHPB) tests were conducted at room temperature. The results of the SHPB tests were verified by high-speed photography, and the error of strain is less than 3% at high strain rate (5000/s). Our results show that the yield stress and flow stress increase at high strain rates. This result indicates that lead is sensitive to the strain rate at high strain rates, but the dependence is not linear during 3000-5000/s. The strain-rate dependence of lead was fitted by a quadratic polynomial curve. To describe the nonlinear strain-rate relationship of lead, modified Johnson–Cook and Cowper–Symonds material models were used to fit the experimental stress–strain curves. The modified Cowper–Symonds model agrees better with the experimental results and can better describe the dynamic mechanical behavior of lead under high strain rates.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The Surface Chemistry and Structure of Colloidal Lead Halide Perovskite Nanocrystals

Since the initial discovery of colloidal lead halide perovskite nanocrystals, there has been significant interest placed on these semiconductors because of their remarkable optoelectronic properties, including very high photoluminescence quantum yields, narrow size- and composition-tunable emission over a wide color gamut, defect tolerance, and suppressed blinking. These material attributes have made them attractive components for next-generation solar cells, light emitting diodes, low-threshold lasers, single photon emitters, and X-ray scintillators. While a great deal of research has gone into the various applications of colloidal lead halide perovskite nanocrystals, comparatively little work has focused on the fundamental surface chemistry of these materials. While the surface chemistry of colloidal semiconductor nanocrystals is generally affected by their particle morphology, surface stoichiometry, and organic ligands that contribute to the first coordination sphere of their surface atoms, these attributes are markedly different in lead halide perovskite nanocrystals because of their ionicity. Herein, emerging work on the surface chemistry of lead halide perovskite nanocrystals is highlighted, with a particular focus placed on the most-studied composition of CsPbBr 3 . We begin with an in-depth exploration of the native surface chemistry of as-prepared, 0-D cuboidal CsPbBr 3 nanocrystals, including an atomistic description of their surface termini, vacancies, and ionic bonding with ligands. We then proceed to discuss various post-synthetic surface treatments that have been developed to increase the photoluminescence quantum yields and stability of CsPbBr 3 nanocrystals, including the use of tetraalkylammonium bromides, metal bromides, zwitterions, and phosphonic acids, and how these various ligands are known to bind to the nanocrystal surface. To underscore the effect of post-synthetic surface treatments on the application of these materials, we focus on lead halide perovskite nanocrystal-based light emitting diodes, and the positive effect of various surface treatments on external quantum efficiencies. We also discuss the current state-of-the-art in the surface chemistry of 1-D nanowires and 2-D nanoplatelets of CsPbBr 3 , which are more quantum confined than the corresponding cuboidal nanocrystals but also generally possess a higher defect density because of their increased surface area-to-volume ratios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Superselective Removal of Lead from Water by Two-Dimensional MoS 2 Nanosheets and Layer-Stacked Membranes

Point-of-use (POU) devices with satisfactory lead (Pb 2+ ) removal performance are urgently needed in response to recent outbreaks of lead contamination in drinking water. This study experimentally demonstrated the excellent lead removal capability of two-dimensional (2D) MoS 2 nanosheets in aqueous form and as part of a layer-stacked membrane. Among all materials ever reported in the literature, MoS 2 nanosheets exhibit the highest adsorption capacity (740 mg/g), and the strongest selectivity/affinity toward Pb 2+ with a distribution coefficient K d that is orders of magnitude higher than that of other lead adsorption materials (5.2 × 10 7 mL/g). Density functional theory (DFT) simulation was performed to complement experimental measurements and to help understand the adsorption mechanisms. The results confirmed that the cation selectivity of MoS 2 follows the order Pb 2+ > Cu 2+ >> Cd 2+ > Zn 2+ , Ni 2+ > Mg 2+ , K + , Ca 2+ . The membrane formed with layer-stacked MoS 2 nanosheets exhibited a high water flux (145 L/m 2 /h/bar), while effectively decreasing Pb 2+ concentration in drinking water from a few mg/L to less than 10 μg/L. The removal capacity of the MoS 2 membrane is a few orders of magnitude higher than that of other literature-reported membrane filters. Therefore, the layer-stacked MoS 2 membrane has great potential for POU removal of lead from drinking water.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Airfoil leading edge blowing to control bow shock waves

Abstract This manuscript presents a detailed characterization of active control of bow shock waves via leading edge injection, including subsonic coolant ejection and the appearance of Coanda effects. The flow phenomena occurring at steady and pulsating flow injection regimes were analyzed using steady and unsteady two-dimensional Reynolds-Averaged Navier Stokes, leading to a precise evaluation of the thermal load and drag reductions. Steady supersonic injection yields the largest abatement in thermal load and aerodynamic drag, while subsonic or fluctuating ones can also provide significant improvements at reduced cooling mass flow rates. Furthermore, a Coanda effect, causing a non-symmetric flow topology, was observed and analyzed for reduced injection port size. This Coanda effect is due to the sudden expansion happening from the injection port to the main flow and it causes the flow topology at the leading edge to become non-symmetric despite the complete symmetry of the problem. This is the first time in the literature such a phenomenon is documented for a supersonic airfoil leading edge injection. Furthermore, it enables the design of novel flow control strategies for the leading edge shock topology and flow structures in supersonic flows.

42 ENGINEERING↗
DOE OSTI2022

Molecular speciation controls arsenic and lead bioaccessibility in fugitive dusts from sulfidic mine tailings

Communities nearby mine wastes in arid and semi-arid regions are potentially exposed to high concentrations of toxic metal(loid)s from fugitive dusts deriving from impoundments. To assess the relation between potentially lofted particles and human health risk, we studied the relationship between pharmacokinetic bioaccessibility and metal(loid) molecular speciation for mine tailings dust particulate matter (PM), with elevated levels of arsenic and lead (up to 59 and 34 mmol kg -1 , respectively), by coupling in vitro bioassay (IVBA) with X-ray absorption spectroscopy (XAS). Mine tailing efflorescent salts (PM ES ) and PM from the surface crust (0–1 cm, PM SC ) and near surface (0–25 cm) were isolated to <10 μm and <150 μm effective spherical diameter (PM 10 and PM 150 ) and reacted with synthetic gastric and lung fluid for 30 s to 100 h to investigate toxic metal(loid) release kinetics. Bioaccessible (BAc) fractions of arsenic and lead were about 10 and 100 times greater in gastric than in lung fluid simulant, respectively, and 10–100% of the maximum gastric BAc from PM 10 and PM 150 occurred within 30 s, with parabolic dissolution of fine, highly-reactive particles followed by slower release from less soluble sources. Evaporite salts were almost completely solubilized in gastric-fluid simulants. Arsenate within jarosite and sorbed to ferrihydrite, and lead from anglesite, were identified by XAS as the principal contaminant sources in the near surface tailings. In the synthetic lung fluid, arsenic was released continuously to 100 h, suggesting that residence time in vivo must be considered for risk determination. Analysis of pre- and post-IVBA PM indicated the release of arsenic in lung fluid was principally from arsenic-substituted jarosite, whereas in synthetic gastric fluid arsenic complexed on ferrihydrite surfaces was preferentially released and subsequently repartitioned to jarosite-like coordination at extended exposures. Lead dissolved at 30 s was subsequently repartitioned back to the solid phase as pyromorphite in phosphate rich lung fluid. The bioaccessibility of lead in surface tailings PM was limited due to robust sequestration in plumbojarosite. Kinetic release of toxic elements in both synthetic biofluids indicated that a single IVBA interval may not adequately describe release dynamics.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗
DOE OSTI2022

Atmospheric particle abundance and sea salt aerosol observations in the springtime Arctic: a focus on blowing snow and leads

Abstract. Sea salt aerosols play an important role in the radiation budget and atmospheric composition over the Arctic, where the climate is rapidly changing. Previous observational studies have shown that Arctic sea ice leads are an important source of sea salt aerosols, and modeling efforts have also proposed blowing snow sublimation as a source. In this study, size-resolved atmospheric particle number concentrations and chemical composition were measured at the Arctic coastal tundra site of Utqiaġvik, Alaska, during spring (3 April–7 May 2016). Blowing snow conditions were observed during 25 % of the 5-week study period and were overpredicted by a commonly used blowing snow parameterization based solely on wind speed and temperature. Throughout the study, open leads were present locally. During periods when blowing snow was observed, significant increases in the number concentrations of 0.01–0.06 µm particles (factor of 6, on average) and 0.06–0.3 µm particles (67 %, on average) and a significant decrease (82 %, on average) in 1–4 µm particles were observed compared to low wind speed periods. These size distribution changes were likely caused by the generation of ultrafine particles from leads and/or blowing snow, with scavenging of supermicron particles by blowing snow. At elevated wind speeds, both submicron and supermicron sodium and chloride mass concentrations were enhanced, consistent with wind-dependent local sea salt aerosol production. At moderate wind speeds below the threshold for blowing snow as well as during observed blowing snow, individual sea spray aerosol particles were measured. These individual salt particles were enriched in calcium relative to sodium in seawater due to the binding of this divalent cation with organic matter in the sea surface microlayer and subsequent enrichment during seawater bubble bursting. The chemical composition of the surface snowpack also showed contributions from sea spray aerosol deposition. Overall, these results show the contribution of sea spray aerosol production from leads on both aerosols and the surface snowpack. Therefore, if blowing snow sublimation contributed to the observed sea salt aerosol, the snow being sublimated would have been impacted by sea spray aerosol deposition rather than upward brine migration through the snowpack. Sea spray aerosol production from leads is expected to increase, with thinning and fracturing of sea ice in the rapidly warming Arctic.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

Structure, Morphology, and Photovoltaic Implications of Halide Alloying in Lead-Free Cs 3 Sb 2 Cl x I 9-x 2D-Layered Perovskites

Compositional tuning has been a major driving force behind the excellent optoelectronic properties observed in typical Pb-based perovskites. For lead-free perovskite derivatives, a challenge to understanding the connection between compositional tuning and intrinsic optoelectronic properties, hence a barrier towards boosting their performance, comes from the fact that multiple crystalline substructures can form based on composition, film processing, or both. Especially with lower dimensional (0D, 1D, 2D) substructures, the particular polymorph present in the film can be a greater determinant of optoelectronic properties than the composition itself. Herein, we report a simple method to alloy the halide site in all-inorganic lead-free Cs 3 Sb 2 I 9 films while maintaining a consistent 2D-layered substructure, as a means to independently study the photovoltaic implications of halide substitution. We use a broad suite of spectroscopy and device measurements to identify an optimal stoichiometric substitution of chloride for iodide (~ 8 mol%, measured) that balances both intrinsic and bulk optoelectronic properties to achieve a top power conversion efficiency of 2.2%. This work underscores the importance of controlling substructure while investigating the impacts of compositional tuning for the development of lead-free perovskites, and more broadly validates the approach towards realizing lead-free alternative perovskite solar technologies.

14 SOLAR ENERGY↗
DOE OSTI2020

Lead-free Cesium Europium Halide Perovskite Nanocrystals

Because of the toxicity of lead, searching for a lead-free halide perovskite semiconducting material with comparable optical and electronic properties is of great interest. Rare-earth-based halide perovskite represents a promising class of materials for this purpose. In this work, we demonstrate the solution-phase synthesis of single-crystalline CsEuCl 3 nanocrystals with a uniform size distribution centered around 15 nm. The CsEuCl 3 nanocrystals have photoluminescence emission centered at 435 nm, with a full width at half-maximum of 19 nm. Furthermore, CsEuCl 3 nanocrystals can be embedded in a polymer matrix that provides enhanced stability under continuous laser irradiation. Lead-free rare-earth cesium europium halide perovskite nanocrystals represent a promising candidate to replace lead halide perovskites.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Phase transformation and growth mechanism of RF sputtered ferroelectric lead scandium tantalate (PbSc 0.5 Ta 0.5 O 3 ) films

Lead scandium tantalate (PbSc 0.5 Ta 0.5 O 3 , PST), an order/disorder ferroelectric, is a potential candidate for electrocaloric cooling and pyroelectric infrared (IR) detector. In this work, we report the phase transformation kinetics from two series of samples containing pure amorphous and mixture of amorphous and pyrochlore to desired perovskite phase using postdeposition rapid thermal processing (RTP) as well as growth mechanism of RF sputtered PST thin films using excess lead target on platinized silicon (Pt/Ti/SiO 2 /Si) substrates. We find that small changes in the temperature ramp have a large effect on the degree of perovskite conversion (ferroelectric phase), orientation (crystallographic texture), and long-range order parameter (< S 111 >). Through isothermal annealing, we obtained optimal perovskite phase at ≥700°C temperature. The phase transformation is characterized by spontaneous formation of center-type in-plane radial rosette-like structures revealed by scanning electron microscopy. The PST perovskite crystallites were found to coexist with pyrochlore in RTP annealed films. The volume fractions for perovskite and pyrochlore phase were obtained from the analysis of “rosettes” and respective X-ray diffraction intensities which helped to determine various parameters associated with phase kinetics (n, k, and activation energy, Ea) and accompanying growth. The effective activation energies of perovskite transition and growth were found to be 332 ± 11 kJ/mol (345 ± 11 kJ/mol) and 114 ± 10 kJ/mol (122 ± 10 kJ/mol), respectively, for pure amorphous only (and mixed amorphous and pyrochlore) phase following nucleation-growth controlled Avrami's equation. A linear growth rate (n~1) for the perovskite phase indicates predominant interface-controlled process and diffusion-limited phenomena thus inhibiting rosette size owing to reactant depletion and soft impingement at the grain boundary. However, the growth behavior is isotropic in two-dimension parallel to the plane of the substrates for both sample series. Furthermore, lead loss was severe for in-situ growth and RTP combined with conventional furnace annealing than those of RTP only films, which were closer to stoichiometric albeit with excess lead and marginal oxygen vacancies (V o ).

36 MATERIALS SCIENCE↗
DOE OSTI2021

CASTELO: clustered atom subtypes aided lead optimization—a combined machine learning and molecular modeling method

Background: Drug discovery is a multi-stage process that comprises two costly major steps: pre-clinical research and clinical trials. Among its stages, lead optimization easily consumes more than half of the pre-clinical budget. We propose a combined machine learning and molecular modeling approach that partially automates lead optimization workflow in silico, providing suggestions for modification hot spots. Results: The initial data collection is achieved with physics-based molecular dynamics simulation. Contact matrices are calculated as the preliminary features extracted from the simulations. To take advantage of the temporal information from the simulations, we enhanced contact matrices data with temporal dynamism representation, which are then modeled with unsupervised convolutional variational autoencoder (CVAE). Finally, conventional and CVAE-based clustering methods are compared with metrics to rank the submolecular structures and propose potential candidates for lead optimization. Conclusion: With no need for extensive structure-activity data, our method provides new hints for drug modification hotspots which can be used to improve drug potency and reduce the lead optimization time. It can potentially become a valuable tool for medicinal chemists.

59 BASIC BIOLOGICAL SCIENCES↗