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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

The impact of stacking and phonon environment on energy transfer in organic chromophores: computational insights

Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. Here, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. In this work, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-adiabatic excited-state molecular dynamics simulations, we show that the non-radiative relaxation is accelerated with the number of stacked molecules. This effect is explained by differences in the energy splitting between states that impacts their corresponding nonadiabatic couplings. Additionally, our analysis of the vibronic dynamics reveals that the passage through the different conical intersections that participate in the relaxation of the stacked systems, activate a positive feedback mechanism. This effect involves a narrow set of vibrational normal modes that accelerate the process by increasing the efficiency of its vibronic dynamics. In contrast, an addition of a biologically inspired backbone slows down the relaxation rate due to its participation in the vibronic dynamics of the molecular stacking arrangements. Our results suggest the stacking arrangements and common backbones as strategies to modulate the efficiency of electronic and vibrational relaxation of diimide-based systems and other molecular aggregates.

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

Computationally Accelerated Discovery and Experimental Demonstration of Gd0.5La0.5Co0.5Fe0.5O3 for Solar Thermochemical Hydrogen Production

Solar thermochemical hydrogen (STCH) production is a promising method to generate carbon neutral fuels by splitting water utilizing metal oxide materials and concentrated solar energy. The discovery of materials with enhanced water-splitting performance is critical for STCH to play a major role in the emerging renewable energy portfolio. While perovskite materials have been the focus of many recent efforts, materials screening can be time consuming due to the myriad chemical compositions possible. This can be greatly accelerated through computationally screening materials parameters including oxygen vacancy formation energy, phase stability, and electron effective mass. In this work, the perovskite Gd 0.5 La 0.5 Co 0.5 Fe 0.5 O 3 (GLCF), was computationally determined to be a potential water splitter, and its activity was experimentally demonstrated. During water splitting tests with a thermal reduction temperature of 1,350°C, hydrogen yields of 101 μmol/g and 141 μmol/g were obtained at re-oxidation temperatures of 850 and 1,000°C, respectively, with increasing production observed during subsequent cycles. This is a significant improvement from similar compounds studied before (La 0.6 Sr 0.4 Co 0.2 Fe 0.8 O 3 and LaFe 0.75 Co 0.25 O 3 ) that suffer from performance degradation with subsequent cycles. Confirmed with high temperature x-ray diffraction (HT-XRD) patterns under inert and oxidizing atmosphere, the GLCF mainly maintained its phase while some decomposition to Gd 2-x La x O 3 was observed.

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

The CeBrA demonstrator for particle-γ coincidence experiments at the FSU Super-Enge Split-Pole Spectrograph

We report on a highly selective experimental setup for particle-γ coincidence experiments at the Super-Enge Split-Pole Spectrograph (SE-SPS) of the John D. Fox Superconducting Linear Accelerator Laboratory at Florida State University (FSU) using fast CeBr scintillators for γ-ray detection. Specifically, we report on the results of characterization tests for the first five CeBr 3 scintillation detectors of the CeBr 3 Array (CeBrA) with respect to energy resolution and timing characteristics. We also present results from the first particle-γ coincidence experiments successfully performed with the CeBrA demonstrator and the FSU SE-SPS. We show that with the new setup, γ-decay branching ratios and particle-γ angular correlations can be measured very selectively using narrow excitation energy gates, which are possible thanks to the excellent particle energy resolution of the SE-SPS. In addition, we highlight that nuclear level lifetimes in the nanoseconds regime can be determined by measuring the time difference between particle detection with the SE-SPS focal-plane scintillator and γ-ray detection with the fast CeBrA detectors. As a result, selective excitation energy gates with the SE-SPS exclude any feeding contributions to these lifetimes.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Studying the Richtmyer–Meshkov instability in convergent geometry under high energy density conditions using the Decel platform

The “Decel” platform at Sandia National Laboratories investigates the Richtmyer–Meshkov instability (RMI) in converging geometry under high energy density conditions [Knapp et al., Phys. Plasmas 27, 092707 (2020)]. In Decel, the Z machine magnetically implodes a cylindrical beryllium liner filled with liquid deuterium, launching a converging shock toward an on-axis beryllium rod machined with sinusoidal perturbations. The passage of the shock deposits vorticity along the Be/D2 interface, causing the perturbations to grow. Here, we present platform improvements along with recent experimental results. To improve the stability of the imploding liner to the magneto Rayleigh–Taylor instability, we modified its acceleration history by shortening the Z electrical current pulse. Next, we introduce a “split rod” configuration that allows two axial modes to be fielded simultaneously in different axial locations along the rod, doubling our data per experiment. We then demonstrate that asymmetric slots in the return current structure modify the magnetic drive pressure on the surface of the liner, advancing the evolution on one side of the rod by multiple ns compared to its 180° counterpart. This effectively enables two snapshots of the instability at different stages of evolution per radiograph with small deviations of the cross-sectional profile of the rod from the circular. Using this platform, we acquired RMI data at 272 and 157 μm wavelengths during the single shock stage. Finally, we demonstrate the utility of these data for benchmarking simulations by comparing calculations using ALEGRA MHD and RageRunner.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Symmetric Bloch oscillations of matter waves

Cold atoms in an optical lattice provide an ideal platform for studying Bloch oscillations. Here we extend Bloch oscillations to two superposed optical lattices that are accelerated away from one another, and show that these symmetric Bloch oscillations can split, reflect, and recombine matter waves coherently. Using the momentum parity symmetry of the Hamiltonian, we map out the energy band structure of the process and show that superpositions of momentum states are created by adiabatically following the ground state of the Hamiltonian. The relative phase and velocity of the two lattices completely determines the trajectories of different branches of the matter wave. Experimentally we demonstrate symmetric Bloch oscillations using cold cesium atoms where we form interferometers with up to 240ℏk momentum splitting, one of the largest coherent momentum splittings achieved to date. This work has applications in macroscopic tests of quantum mechanics, measurements of fundamental constants, and searches for new physics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Temporal evolution of the light emitted by a thin, laser-ionized plasma source

We present an experimental and simulation-based investigation of the temporal evolution of light emission from a thin, laser-ionized helium plasma source. We demonstrate an analytic model to calculate the approximate scaling of the time-integrated, on-axis light emission with the initial plasma density and temperature, supported by the experiment, which enhances the understanding of plasma light measurement for plasma wakefield accelerator (PWFA) plasma sources. Our model simulates the plasma density and temperature using a split-step Fourier code and a particle-in-cell code. A fluid simulation is then used to model the plasma and neutral density, and the electron temperature as a function of time and position. We then show the numerical results of the space-and-time-resolved light emission and that collisional excitation is the dominant source of light emission. We validate our model by measuring the light emitted by a laser-ionized plasma using a novel statistical method capable of resolving the nanosecond-scale temporal dynamics of the plasma light using a cost-effective camera with microsecond-scale timing jitter. This method is ideal for deployment in the high radiation environment of a particle accelerator that precludes the use of expensive nanosecond-gated cameras. Our results show that our models can effectively simulate the dynamics of a thin, laser-ionized plasma source. In addition, this work provides a detailed understanding of the plasma light measurement, which is one of the few diagnostic signals available for the direct measurement of PWFA plasma sources.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Impact of Laboratory-Accelerated Aging Methods to Study Alkali–Silica Reaction and Reinforcement Corrosion on the Properties of Concrete

This study focuses on two separate investigations of the main aging mechanisms: alkali–silica reactivity (ASR) and the corrosion of reinforcing steel (rebar) concrete, both of which may result in a premature failure to meet the serviceability or strength requirements of a concrete structure. However, these processes occur very slowly, spanning decades. The impact of direct chemical additives to fresh concrete to accelerate ASR and the corrosion of reinforcing steel on the fresh and hardened properties of the ensuing material are investigated to inform the potential use of chemicals in large-scale studies. The deterioration of reinforced concrete (RC) is determined by means of expansion, cracking, bulk diffusivity and surface resistivity measurements, and compressive, split tensile and flexural strength tests. The results indicate that the addition of sodium hydroxide and calcium chloride can effectively accelerate the crack formation and propagation in concrete due to ASR and the corrosion of rebar, respectively. The ASR-induced cracks maintained a constant crack width from 0.05 mm to 0.1 mm over the measurement period regardless of the intensity of aging acceleration. Adding 4% chloride by weight of cement for accelerating rebar corrosion resulted in an average crack that was 82% larger than in the case of ASR accelerated with the addition of sodium hydroxide. The addition of alkali resulted in an increase in early-age (7-day) strength. At a total alkali loading of 2.98 kg/m3, 3.84 kg/m3 and 5.57 kg/m3, the 28-day compressive strength of concrete decreased by 3%, 10% and 24%, respectively. Similarly, a higher early-age strength and a lower later-age strength was observed for the concrete in the presence of corrosive calcium chloride. The results from this research are expected to inform future studies on the long-term performance of RC structures under accelerated ASR and corrosion.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Compact X-band split electron linac for cabinet-size small-sample irradiators

Many small-scale industrial radiation facilities rely on hazardous radioisotope-based gamma ray irradiators, which are being gradually replaced by alternative technologies, such as particle accelerators. RadiaBeam has developed a compact, cabinet-size, 3 MeV electron-linac-based irradiator to match the penetration of Co-60 and provide high irradiation throughput. Here the linac utilizes X-band RF power to reduce size, employs an innovative split-linac approach to lower costs, and features a novel X-ray conversion target geometry that spreads the beam out across the target, providing a low dose uniformity ratio. In this paper, we discuss the accelerator design, fabrication, and test results.

43 PARTICLE ACCELERATORS↗
DOE OSTI2021

Design and optimization of the RF input-coupler for a low-frequency, split-coaxial RFQ

The Isotope Decay-At-Rest experiment (IsoDAR) is a proposed underground experiment which is expected to be a definitive search for sterile neutrinos. In order to be decisive within 5 years, high rates of neutrinos must be produced, by impinging a 10 mA continuous wave proton beam at 60 MeV on a high power target. Due to space restrictions, a compact cyclotron was chosen as an accelerator to produce this driver beam. To overcome space charge limitations during injection, H 2 + ions are accelerated and later stripped into protons by means of a carbon foil. IsoDAR uses an especially designed low-frequency (32.8 MHz) split-coaxial Radio-Frequency Quadrupole (RFQ) to effectively bunch H 2 + ions before injecting them into this cyclotron. The RFQ will be embedded vertically in the cyclotron yoke, facilitating a very compact design. This puts stringent limits on RFQ size, type, and accessibility. Here, we present the design and optimization of the low-frequency (32.8 MHz) RF input-coupler for the IsoDAR RFQ. The design is challenging due to the necessarily small diameter of the RFQ (28 cm) and the split-coaxial type, as well as limited access to the RFQ. We have determined the optimal position and shape for the coupler, leading to a low power consumption of < 6 kW for an inter-vane voltage of 22 kV. Finally, the highest calculated fields are safely below the Kilpatrick limit for this structure.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Tandem particle-slurry batch reactors for solar water splitting (Final Scientific/Technical Report)

Economically, particle slurry reactors are projected to be one of the most promising technologies for solar photoelectrochemical hydrogen production, according to a 2009 techno-economic analysis commissioned by the US DOE and performed by Directed Technologies, Inc. The Fuel Cell Technologies Office’s Multi-Year Research, Development and Demonstration (MYRD&D) goals and targets are to reduce the cost of H 2 produced from renewable sources at the plant gate (i.e. not including delivery, dispensing, or storage) to < $2.00/gge, equivalent to ~$2.00/kg H 2 . Research results from our techno-economic modeling research suggest that this target could be met using particle slurry reactors assuming STH efficiencies in the range of 5 – 10%, materials lifetimes of < 1 year, and nanoparticles that cost up to 20 times more than projected costs of TiO 2 -coated Fe 2 O 3 nanoparticles. Although most large worldwide research efforts directed at solar photoelectrochemical hydrogen production focus on wafer-based designs, the projected lower cost for a particle slurry reactor at these disparate projected STH efficiencies clearly suggests that particle slurry reactors could be a scalable and deployable technology, assuming several challenges are overcome. These major technological challenges include the demonstration of a vertically-stacked-vessel architecture that is capable of operating sustainably while mostly relying on diffusion and natural convection to mix the redox shuttles between the vessels, and the demonstration that photocatalyst particles can operate at an overall 1% STH efficiency or larger when incorporated into this two-vessel design. Our research adds to the understanding of photocatalytic reactors for solar water splitting through numerical modeling results and experimental results. Numerical models were developed to simulate relevant device physics including particle and reactor dimensions which affect optical, transport, and rheological properties, electrocatalytic and photovoltaic properties of particles at various temperatures, and properties of redox shuttles and separators. Moreover, theoretical maximum solar-to-hydrogen efficiencies for ensembles of particles like in photocatalyst reactors were modeled and simulated and shown to equal or exceed those of photoelectrochemical designs under most scenarios. These results help determine constraints on the reactor that will enable more optimal designs for future prototypes. In parallel, experiments were performed to identify the most effective redox shuttles and to empirically validate the numerical models and simulations. Toward the latter, state-of-the-art light-absorbing particles and electrocatalysts were synthesized and characterized physically and photoelectrochemically for water electrolysis and redox chemistry with redox shuttles in the form factor of mesoporous electrodes and free-floating particles. The most promising materials candidates were used in a suspension reactor to evaluate performance toward photocatalytic H 2 production and results from the two measurements were compared. Predominantly, state-of-the-art cocatalyst-modified Rh-doped SrTiO 3 and BiVO 4 particles were further characterized to assess for their ability to perform visible-light-driven H 2 and O 2 evolution, respectively, and results were similar to those reported for the state-of-the-art in the peer-reviewed literature. Outcomes from this work inform the public of the effectiveness and promise of solar photocatalytic water splitting for clean and renewable hydrogen production. This work may also help increase research interest and funding for photocatalysis projects, which will accelerate development of a technology that will benefit the public by generating fuel while emitting few greenhouse gases and pollutants.

08 HYDROGEN↗
DOE OSTI2025

Experimental study of 53 Cr via the (𝑑, 𝑝⁢𝛾) reaction

Excited states in 53 Cr were studied via the 52 Cr ⁢(𝑑, 𝑝⁢𝛾) reaction up to the neutron-separation threshold. Proton-𝛾 angular correlations and 𝛾 decay branching ratios were measured in particle-𝛾 coincidences between the Super-Enge Split-Pole Spectrograph (SE-SPS) and CeBr 3 Array (CeBrA) demonstrator of the John D. Fox Accelerator Laboratory at Florida State University. Previous spin-parity assignments from a (𝑑,𝑝) singles experiment at the SE-SPS are supported and 𝛾-ray transitions in 53 Cr are reported. We firmly assign higher-lying excited states to 53 Cr because overlapping excited states and contaminants could be identified better due to the complementary 𝛾-decay information. We also correct some of the previously reported excitation energies and present a reanalysis of previously measured 52 Cr (𝑑, 𝑝)⁢ 53 Cr angular distributions guided by the complementary 𝛾-ray information. Based on this reanalysis, the fragmentation of the neutron 2⁢𝑝 3/2 , 2⁢𝑝 1/2 , 1⁢𝑓 5/2 , 1⁢𝑔 9/2 , and 2⁢𝑑 5/2 single-particle strengths is reassessed for 53 Cr. Here, a comparison to the corresponding strengths in 55 Fe is presented.

39 ≤ A ≤ 58↗
DOE OSTI2025

A Novel Gene Stacking Method in Plant Transformation Utilizing Split Selectable Markers

Gene stacking, the process of introducing multiple genes into a single plant to enhance desired traits, is essential for plant genetic improvement through both conventional breeding and genetic transformation. In general, transformation-based gene stacking can be achieved through either co-transformation to simultaneously introduce multiple genes or sequential multi-round transformation. While co-transformation is generally faster and more efficient than sequential multi-round transformation, it often requires two selectable marker genes, which confer resistance to antibiotics, for selecting transgenic events. However, in most cases, there is only one best selectable marker gene for a specific plant species or genotype. Also, it is harder to optimize the concentrations of two antibiotics for co-transformation than using one antibiotic for selecting transgenic events. To overcome this challenge, we recently developed an innovative split selectable marker system for plant co-transformation, allowing the use of one selectable marker gene to select transgenic events. This method involves constructing two binary vectors, each carrying a subset of genes of interest and a partial fragment of the selectable marker gene, which is connected to a partial intein fragment. Following Agrobacterium -mediated co-transformation, plants harboring both binary vectors are selected using a single antibiotic, such as kanamycin. This split-marker system can be used to co-transform multiple genes into both herbaceous and woody plants, accelerating genetic improvement of polygenic traits or integrative improvement of multiple traits to simultaneously increase crop yield and quality.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Accelerated Discovery of Solar Thermochemical Hydrogen Production Materials via High-Throughput Computational and Experimental Methods

In this project, combinatorial synthesis and testing methods were combined with high-throughput materials theory calculations to greatly accelerate the discovery of thermodynamically suitable candidates for green hydrogen production via a two-stage solar thermochemical water splitting (STCH) process. Over the course of the project, more than 8000 quinary and higher oxide compositions were computationally screened for STCH viability, and detailed stability calculations were performed for more than 30 of the most promising identified compositional archetypes. As a result, three new STCH capable compositional families were discovered and experimentally verified. The first, Ce x Sr 2-x MnO 4 (CSM), represents the first known Ruddlesden-Popper compound to show STCH activity, and thus demonstrates that perovskite-related structures may hold promise for this application. The second family, Sr 1-x Ce x MnO 3 (SCM), is the simple perovskite sister-analog to CSM. Sr 0.7 Ce 0.3 MnO 3 (SCM30), a member of this compositional family, was found to produce the highest hydrogen yields of any compound tested in this project, exceeding the end of project milestone target of > 150 μmol H 2 /gram oxide at a reduction temperature of 1350 °C, although only at steam-to-hydrogen ratios greater than 1000:1. Finally, we proved that a third novel Sr-and Mn-containing family, Sr 1-x Ca x Ti 1-y Mn y O 3 (SCTM), which was identified by Materials Project tools, also splits water. The behavior of the SCTM system was found to be similar to the previously discovered Sr 1-x La x Al 1-y Mn y O 3 (SLMA) family, albeit with lower H 2 yields. Across the three thrusts of the project (computational, combinatorial, and bulk testing), five journal articles were published. As part of Program End Analysis and Data Dissemination, relevant data used for the publications was uploaded to the HydroGEN Data Hub for public access, and in certain cases, results were added to public materials databases.

08 HYDROGEN↗
DOE OSTI2025

Rational Regulation of Layer‐by‐Layer Processed Active Layer via Trimer‐Induced Pre‐Swelling Strategy for Efficient and Robust Thick‐Film Organic Solar Cells

Thick-film (>300 nm) organic solar cells (OSCs) have garnered intensifying attention due to their compatibility with commercial roll-to-roll printing technology for the large-scale continuous fabrication process. However, due to the uncontrollable donor/acceptor (D/A) arrangement in thick-film condition, the restricted exciton splitting and severe carrier traps significantly impede the photovoltaic performance and operability. For this work, combined with layer-by-layer deposition technology, a twisted 3D star-shaped trimer (BTT-Out) is synthesized to develop a trimer-induced pre-swelling (TIP) strategy, where the BTT-Out is incorporated into the buried D18 donor layer to enable the fabrication of thick-film OSCs. The integrated approach characterizations reveal that the exceptional configuration and spontaneous self-organization behavior of BTT-Out trimer could pre-swell the D18 network to facilitate the acceptor's infiltration and accelerate the formation of D/A interfaces. This enhancement triggers the elevated polarons formation with amplified hole-transfer kinetics, which is essential for the augmented exciton splitting efficiency. Furthermore, the regulated swelling process can initiate the favorable self-assembly of L8-BO acceptors, which would ameliorate carrier transport channels and mitigate carrier traps. As a result, the TIP-modified thin-film OSC devices achieve the champion performance of 20.3% (thin-film) and 18.8% (thick-film) with upgraded stability, among one of the highest performances reported of thick-film OSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Current research in low temperature proton exchange membrane-based electrolysis and a necessary shift in focus

While hydrogen has limited use in energy markets today, significant growth is possible in grid storage and as an energy carrier in other sectors. Along with lower electricity prices, further hydrogen cost reduction can enable electrochemical water splitting, particularly as the use of intermittent, renewable power sources increases and the quantity and duration of storage requirements limit electrical storage options. With the improved viability of large-scale hydrogen production, research in low temperature electrolysis has dramatically increased. The overwhelming majority of research efforts within proton exchange membrane-based systems has focused on catalyst development, although a smaller set have developed transport layers as well. As proton exchange membrane-based electrolysis shifts into higher technology readiness levels, however, there is a growing need for work optimizing materials integration, developing component-specific and device-level accelerated stress tests, and addressing manufacturing considerations. These areas directly impact electrolyzer performance, durability, and cost, and are critical to advancing hydrogen’s value and electrochemical water splitting.

08 HYDROGEN↗
DOE OSTI2023

What is needed for BISCO to work in a dipole insert for 20 tesla hybrid accelerator magnets

Developing HTS dipole inserts producing fields larger than 5 T within 15 T Nb3Sn outserts is necessary to generate 20 T or higher fields for future high energy colliders. Dipole inserts based on the cos-theta coil geometry with various stress management concepts and Bi2212 super-conducting strand and cable are being developed at Fermilab both within and beyond the U.S. national effort. On paper, the potential reach for the maximum magnetic field in existing or planned Nb3Sn outserts is close to 20 T, thanks to the progress realized in Bi2212 wires’ critical current density. To achieve the Bi2212 potential in accelerator magnets, however, a number of technological challenges still have to be faced. These for instance include the need to design billets that are adequate for Rutherford cabling; developing insulation processes and materials that prevent leaks, which reduce transport current and increase the risk of shorts; control and limit Bi2212 coils’ stresses and strains; reconsider the Split Melt Process (SMP) to lower costs and simplify the processing. This paper reviews Bi2212 conductor properties and coil technolo-gies, and proposes new ideas to face the challenges that Bi2212 still presents as an accelerator magnet conductor.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Geant4 Event Biasing and Fast Simulation

Geant4 offers advanced event biasing techniques to significantly accelerate simulations involving rare events. Various biasing methods, such as leading particle selection, cross-section biasing, radioactive decay enhancement, and bremsstrahlung splitting, enable efficient event sampling, though they require careful handling. Additionally, Geant4 provides a Fast Simulation Interface, allowing the replacement of standard processes in specific region and for selected particles, enabling faster execution or external code integration. Applications of fast simulation include electromagnetic shower modeling in calorimeters, machine learning inference, and offloading tasks to specialized hardware like GPUs, making Geant4 a powerful tool for computationally demanding simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Representations and strategies for transferable machine learning improve model performance in chemical discovery

Strategies for machine-learning (ML)-accelerated discovery that are general across material composition spaces are essential, but demonstrations of ML have been primarily limited to narrow composition variations. By addressing the scarcity of data in promising regions of chemical space for challenging targets such as open-shell transition-metal complexes, general representations and transferable ML models that leverage known relationships in existing data will accelerate discovery. Over a large set (~1000) of isovalent transition-metal complexes, we quantify evident relationships for different properties (i.e., spin-splitting and ligand dissociation) between rows of the Periodic Table (i.e., 3d/4d metals and 2p/3p ligands). We demonstrate an extension to the graph-based revised autocorrelation (RAC) representation (i.e., eRAC) that incorporates the group number alongside the nuclear charge heuristic that otherwise overestimates dissimilarity of isovalent complexes. To address the common challenge of discovery in a new space where data are limited, we introduce a transfer learning approach in which we seed models trained on a large amount of data from one row of the Periodic Table with a small number of data points from the additional row. We demonstrate the synergistic value of the eRACs alongside this transfer learning strategy to consistently improve model performance. Analysis of these models highlights how the approach succeeds by reordering the distances between complexes to be more consistent with the Periodic Table, a property we expect to be broadly useful for other material domains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗