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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 613 records · Page 34

Prediction of Stable and Active (Oxy-Hydro) Oxide Nanoislands on Noble-Metal Supports for Electrochemical Oxygen Reduction Reaction

Developing cost-effective oxygen electrocatalysts with high activity and stability is key to their commercialization. However, economical earth-abundant catalysts based on first-row transition-metal oxides suffer from low electrochemical stability, which is difficult to improve without compromising their activity. In this paper, using density functional theory calculations, we demonstrate that noble-metal supports lead to bifunctional enhancement of both the stability and the oxygen reduction reaction (ORR) activity of metal (oxy-hydro) oxide nanoislands. We observe a significant stabilization of supported nanoislands beyond the intrinsic stability limits of bulk phases, which originates from a favorable lattice mismatch and reductive charge transfer from oxophilic supports. Additionally, we discover that interfacial active sites (located between the nanoisland and the support) reinforce the binding strength of reaction intermediates, hence boosting ORR activity. Considering that both stability and activity lead to discovery of CoOOH|Pt, NiOOH|Ag, and FeO 2 |Ag as viable systems for alkaline ORR, we then use a multivariant linear regression method to identify elementary descriptors for efficient screening of promising cost-effective nanoisland|support catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Machine Learning‐Guided Discovery of High‐Entropy Perovskite Oxide Electrocatalysts via Oxygen Vacancy Engineering

Abstract High‐entropy perovskite oxides (HEPOs) have recently emerged as multifunctional catalysts. However, the HEPOs’ structural and compositional complexity hinders the easy and accurate extrapolation of activity indicators, which are essential for establishing structure‐property correlations. Here, OxiGraphX, is introduced as a novel graph neural network (GNN) model designed to capture the complex relationships among structure, composition, and atomic chemical environments for accurate prediction of oxygen vacancy formation energies (OVFEs) in HEPOs. By integrating machine learning (ML), density functional theory (DFT), and experimental validation, this work demonstrates an efficient framework for rapidly and accurately screening HEPO electrocatalysts for oxygen evolution reaction (OER). The OxiGraphX predicts OVFEs with a precision exceeding existing data, enabling the identification of compositions of higher oxygen vacancy content (OVC) and, thus, higher catalytic activity. Furthermore, the model explores latent spaces that translate effectively into experimental domains, bridging computational predictions with real‐world applications. This approach accelerates the discovery of high‐performance HEPO catalysts while providing deeper insights into their catalytic mechanisms.

Chemistry↗

Modelling and analysis of salt-convection effect on oxide reduction process for uranium oxides using smoothed particle hydrodynamics

Oxygen ion transport via molten salt continuum is a key kinetic feature of electrochemical reduction process for uranium oxides in molten salt. During the electrolysis, the evolution of oxygen ion concentration field in molten salt continuum appears from porous metallic layer to open bulk salt. Despite the important role affecting process throughput, its effect coupled with controlled salt movement was not adequately investigated. To capture the reactive oxygen ion transport phenomena, a multidimensional reduction model based on smoothed particle hydrodynamics (SPH) was combined with the advection-diffusion model. A pelletized oxide fuel bed capturing interconnected salt continuum is considered as a reactant material geometry, which allows forced convective delivery of molten salt through the reactant materials with a relatively low pressure head. Here, in this study, reduction time of a pelletized-fuel bed was quantified with respect to key design parameters of the reactant material configuration. The simulation results demonstrated the advantage of salt convection which effectively removes oxygen ion products from the reactant materials and consequently accelerates the reduction process. Moreover, the reduction-time correlation of a single pelletized fuel was developed as a function of relevant dimensionless parameters and was extended to the application for a pelletized-fuel bed. Finally, several insights and implications in the use of a pelletized oxide fuel were presented. The developed SPH-based framework enabled multi-physics analysis of governing dynamics in appreciating and screening candidate reactant material configurations in a cost-effective manner.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Exploring drought-responsive crucial genes in Sorghum

Drought severely affects global food production. Sorghum is a typical drought-resistant model crop. Based on RNA-seq data for Sorghum with multiple time points and the gray correlation coefficient, this paper firstly selects candidate genes via mean variance test and constructs weighted gene differential co-expression networks (WGDCNs); then, based on guilt-by-rewiring principle, the WGDCNs and the hidden Markov random field model, drought-responsive crucial genes are identified for five developmental stages respectively. Enrichment and sequence alignment analysis reveal that the screened genes may play critical functional roles in drought responsiveness. A multilayer differential co-expression network for the screened genes reveals that Sorghum is very sensitive to pre-flowering drought. Furthermore, a crucial gene regulatory module is established, which regulates drought responsiveness via plant hormone signal transduction, MAPK cascades, and transcriptional regulations. The proposed method can well excavate crucial genes through RNA-seq data, which have implications in breeding of new varieties with improved drought tolerance.

60 APPLIED LIFE SCIENCES↗

Superionic conduction in solid polymer electrolytes – decoupling ion transport from segmental relaxation

Solvent-free, solid polymer electrolytes (SPEs) are promising candidates for next-generation, electrochemical energy storage systems due to their potential to enhance safety and performance, enable flexible device architectures, and streamline manufacturing processes. Conventional SPEs suffer from limited ionic conductivity due to the strong coupling between ion transport and (generally slow) polymer segmental relaxation. The realization of superionic conduction in SPEs, in which ions move faster than the structural relaxation of the polymers, requires a shift in design principles to promote this type of decoupled ion motion. In this perspective, we discuss how polymer architecture, ion–ion correlations, and ion–polymer interactions can unlock superionic behavior. We highlight several key design features, such as crystallinity, bulky side groups, high molecular weight, and percolating ionic aggregation, with a focus on creating low-barrier transport pathways in various polymer systems. We also demonstrate opportunities to combine polymer chemistry and data science through high-throughput and automated screening approaches to reveal how phase behavior, ion dynamics, and ionic interactions govern transport, thereby potentially enabling data-driven discovery of superionic polymer electrolyte materials.

Yang, Mengying [Univ. of Delaware, Newark, DE (Uni↗

Nonlinear screening of dust grains and structurization of dusty plasma: II. formation and stability of dust structures

The second part of the review on dust structures (the first part was published in Plasma Phys. Rep. 39, 515 (2013)) is devoted to experimental and theoretical studies on the stability of structures and their formation from the initially uniform dusty plasma components. The applicability limits of theoretical results and the role played by nonlinearity in the screening of dust grains are considered. The importance of nonlinearity is demonstrated by using numerous laboratory observations of planar clusters and volumetric dust structures. The simplest compact agglomerates of dust grains in the form of stable planar clusters are discussed. The universal character of instability resulting in the structurization of an initially uniform dusty plasma is shown. The fundamental correlations described in the first part of the review, supplemented with effects of dust inertia and dust friction by the neutral gas, are use to analyze structurization instability. The history of the development of theoretical ideas on the physics of the cluster formation for different types of interaction between dust grains is described.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Distribution Feeder Characteristics and Their Resiliency to Natural Hazards

This paper introduces a method and approach for initially screening actions to improve the reliability of distribution systems exposed to three natural hazards (wildlife, weather, and vegetation). The method is well-suited to needs and capabilities of smaller utilities because it relies on readily available information and does not depend on simulations involving detailed engineering models. The method involves first aggregating feeders into like types and then correlating them, separately by hazard, to standard measures of reliability, namely, System Average Interruption Frequency Index (SAIFI) and System Average Interruption Duration Index (SAIDI), and the individual constituents of these measures. The correlations provide both new insights into the efficacy of accepted reliability management practices while and re-confirm long-understood, accepted practices. Importantly, the method does not seek to replace the need for detailed engineering analysis. Instead, in view of the significant costs involved in conducting these more involved analyses, the method is intended to help smaller utilities prioritize their more limited resources to maximize the efficacy of actions they take to improve reliability.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Changes in plasma vasopressin during motion sickness in cats

Changes in levels of plasma vasopressin (AVP) and cortisol (C) have been shown to be correlated with motion sickness and nausea in man. As part of the research aimed at validation of the cat as an appropriate animal model for motion sickness research, levels of these hormones were investigated in the cat during motion sickness elicited by vertical linear acceleration of approximately 0.6 Hz and 1 +/- 0.6 G. In Study 1, 15 cats previously screened for susceptibility to motion sickness were prepared with indwelling jugular catheters to permit withdrawl of blood with minimal disruption of the stimulus and minimum stress to the animal. AVP and C were measured in blood samples obtained during exposure to vertical linear acceleration and during control sessions in which the animals were placed in the stationary apparatus. 10 min and 1 min prior to duration; 1, 5, 10, and 20 min after start of motion. Total duration of exposure to motion was 20 min. The data indicate that both AVP and C are elevated during exposure to motion if emesis occurs. AVP reaches maximum levels during or about the same time as emesis, while C increases gradually throughout the period of vertical acceleration. In Study 2, four cats were prepared with indwelling catheters and AVP was measured in blood withdrawn during exposure to the vertical linear acceleration. A single pre-motion sample consisting of three samples drawn 5 min prior to motion onset. Two series of samples consisting of three samples drawn at 3-min intervals were obtained during motion. The first series was initiated at emesis, and the second 25 min after emesis. Results show that levels of circulating AVP were elevated (2 to 27 times the control and pre-motion levels) in the samples taken during emesis and decreased, but remained 1 to 6 times above the pre-motion or control levels within 25 min. The results of these two studies indicate that AVP is elevated during motion-produced emesis than is C. These findings are in general agreement with those obtained from humans under motion sickness conditions, and indicate that it is appropriate to continue to use the cat in studies of hormone changes during motion sickness.

R Fox↗

A flavin-based extracellular electron transfer mechanism in diverse Gram-positive bacteria

Extracellular electron transfer (EET) describes microbial bioelectrochemical processes in which electrons are transferred from the cytosol to the exterior of the cell. Mineral-respiring bacteria use elaborate haem-based electron transfer mechanisms but the existence and mechanistic basis of other EETs remain largely unknown. Here we show that the food-borne pathogen Listeria monocytogenes uses a distinctive flavin-based EET mechanism to deliver electrons to iron or an electrode. By performing a forward genetic screen to identify L. monocytogenes mutants with diminished extracellular ferric iron reductase activity, we identified an eight-gene locus that is responsible for EET. This locus encodes a specialized NADH dehydrogenase that segregates EET from aerobic respiration by channelling electrons to a discrete membrane-localized quinone pool. Other proteins facilitate the assembly of an abundant extracellular flavoprotein that, in conjunction with free-molecule flavin shuttles, mediates electron transfer to extracellular acceptors. This system thus establishes a simple electron conduit that is compatible with the single-membrane structure of the Gram-positive cell. Activation of EET supports growth on non-fermentable carbon sources, and an EET mutant exhibited a competitive defect within the mouse gastrointestinal tract. Orthologues of the genes responsible for EET are present in hundreds of species across the Firmicutes phylum, including multiple pathogens and commensal members of the intestinal microbiota, and correlate with EET activity in assayed strains. These findings suggest a greater prevalence of EET-based growth capabilities and establish a previously underappreciated relevance for electrogenic bacteria across diverse environments, including host-associated microbial communities and infectious disease.

59 BASIC BIOLOGICAL SCIENCES↗

Risk Importance Ranking of Fire Data Parameters to Enhance Fire PRA Model Realism

Fire is historically and analytically a significant contributor to nuclear power plant risk. The level of fire risk and the methods, tools and data for modeling this risk is highly debated by experts. One area of debate is the input data used in fire modeling and how to deal with this data’s high uncertainty. This report outlines initial work performed for determining the key parameters causing this uncertainty and how it propagates into nuclear power plant models. This research paves the way for the development of methods to reduce fire data uncertainty used in modeling. The Nuclear Regulatory Commission has mandated that nuclear power plants perform fire risk modeling. However, there are several issues with the current risk modeling implementation that affect the results. Approved modeling methods can be overly conservative and often do not match plant experience. Also, the data used in the modeling can have high uncertainties and is influenced by expert judgement. To evaluate input data uncertainty, researchers performed an initial review of several fire experiments done at Sandia National Laboratories. Uncertainties for fire data can come from many sources, such as experiment design constraints, environmental conditions, or other plant-specific aspects. There are many different significant and insignificant parameters driving the uncertainty. Additionally, the uncertainty of the different input data used in the fire modeling could have a significant or insignificant effect on the entire plant risk. A four-step methodology was developed to perform Integrated Probabilistic Risk Assessment Importance Ranking. A demonstration case using these steps was set up and three of the four steps were completed in fiscal year (FY) 2019 and the fourth step done FY 2020. These steps are: 1. The qualitative analysis of potential sources was conducted with the following items identified for the demonstration. • Maximum heat release rate • Time to maximum heat release rate • Duration of max heat release rate • Time to decay • Thermal conductivity of concrete • Specific heat of concrete • Density of concrete • Cable jacket thickness 2. A quantitative characterization of dominant sources of uncertainty was performed. A list of distributions and determined values of the dominant sources is shown in Appendix A. 3. A quantitative screening of the potential sources of uncertainty using Morris Elementary Effects Analysis was completed. An experimental model using the physics-based fire modeling tool Fire Dynamics Simulator was developed and coupled with the Risk Analysis Virtual Environment. The Morris analysis identified at least two parameters that can be eliminated as significant contributors (specific heat of concrete and cable jacket thickness). 4. Global importance measure (Global IM) analysis to generate a comprehensive ranking based on their influence on the plant risk. In this research, a moment-independent Global IM is used since it can address (a) uncertainty in the input parameters of the fire model, (b) uncertainty in the risk outputs, and (c) non-linearity and interactions among input parameters in the fire model, more accurately than the correlation-based and variance-based global methods. The observations from the research showed that, depending on the initial and boundary conditions of the fire scenarios, fire-induced damage could have a very small probability and could be dominated by the tail of the uncertainty distribution; hence, the accuracy of the correlation-based and variance-based methods is questionable. The moment-independent Global IM analysis in this research provides a better understanding of how experimental uncertainty data affects industry’s plant models and where improvements in that data will have the largest benefit for improving fire modeling accuracy in causing core damage. Among the five unscreened parameters obtained from the Morris EE analysis, the Global IM analysis results for the case study indicated that max heat release rate and fire location are the most important parameters. The report also outlines benefits of using a unified computational platform that integrates the underlying simulations (e.g., a fire progression model), quantitative screening (using the Morris EE method), and the Global IM analysis. A unified platform can (i) facilitate the ranking of input parameters considering multiple key fire scenarios simultaneously, rather than considering one scenario at a time, (ii) contribute to more explicit and accurate treatment of dependencies at multiple levels of Fire PRA, (iii) facilitate the sampling-based uncertainty quantification for Fire PRA, and (iv) help generating both “industry-wide” and "plant-specific" ranking of uncertainty sources in Fire PRA. Future research should be done to include additional parameters such as detection/suppression or cable fire spread. Adding a PRA software such as SAPHIRE to the RAVEN platform would help with plant model integration and improve treatment of fire-induced dependency. The I-PRA risk importance ranking methodology offered in this report can provide valuable information for efficiently (a) enhancing the realism of Fire PRA for existing plants and (b) supporting the development of Dynamic Fire PRA for advanced reactors and new plants.

97 MATHEMATICS AND COMPUTING↗

MOJAVE: MONITORING OF JETS IN ACTIVE GALACTIC NUCLEI WITH VLBA EXPERIMENTS. VIII. FARADAY ROTATION IN PARSEC-SCALE AGN JETS

We report observations of Faraday rotation measures for a sample of 191 extragalactic radio jets observed within the MOJAVE program. Multifrequency Very Long Baseline Array observations were carried out over 12 epochs in 2006 at four frequencies between 8 and 15 GHz. We detect parsec-scale Faraday rotation measures in 149 sources and find the quasars to have larger rotation measures on average than BL Lac objects. The median core rotation measures are significantly higher than in the jet components. This is especially true for quasars where we detect a significant negative correlation between the magnitude of the rotation measure and the de-projected distance from the core. We perform detailed simulations of the observational errors of total intensity, polarization, and Faraday rotation, and concentrate on the errors of transverse Faraday rotation measure gradients in unresolved jets. Our simulations show that the finite image restoring beam size has a significant effect on the observed rotation measure gradients, and spurious gradients can occur due to noise in the data if the jet is less than two beams wide in polarization. We detect significant transverse rotation measure gradients in four sources (0923+392, 1226+023, 2230+114, and 2251+158). In 1226+023 the rotation measure is for the first time seen to change sign from positive to negative over the transverse cuts, which supports the presence of a helical magnetic field in the jet. In this source we also detect variations in the jet rotation measure over a timescale of three months, which are difficult to explain with external Faraday screens and suggest internal Faraday rotation. By comparing fractional polarization changes in jet components between the four frequency bands to depolarization models, we find that an external purely random Faraday screen viewed through only a few lines of sight can explain most of our polarization observations, but in some sources, such as 1226+023 and 2251+158, internal Faraday rotation is needed.

79 ASTRONOMY AND ASTROPHYSICS↗

Antimicrobial Properties of Corn Stover Lignin Fractions Derived from Catalytic Transfer Hydrogenolysis in Supercritical Ethanol with a Ru/C Catalyst

Converting lignin to value-added products at high yields provides an avenue for making ethanol biorefineries more profitable while reducing the carbon footprint of products generally derived from petroleum. In this study, corn stover lignin was depolymerized by catalytic transfer hydrogenolysis (CTH) in supercritical ethanol with a Ru/C catalyst. The lignin-derived bio-oil was then sequentially extracted utilizing hexane, petroleum ether, chloroform, and ethyl acetate as solvents in order of less polar to polar, and the subsequent bio-oils were characterized using GPC, GC/MS, and HSQC NMR. In this work, results show that the monomers in the bio-oil fractions contained primarily alkylated phenols, hydrogenated hydroxycinnamic acid derivatives, syringol and guaiacol-type lignins created from reductive cleavages of ether linkages, which were sequentially extracted into groups depending on the solvent polarity. The antimicrobial properties of the bio-oils were screened against Gram-positive (Bacillus subtilis, Lactobacillus amylovorus, and Staphylococcus epidermidis) and Gram-negative (Escherichia coli) bacteria and yeast (Saccharomyces cerevisiae) by examining microbial growth inhibition. Results show that CTH-derived bio-oils inhibited all tested organisms at concentrations less than 3 mg/mL. Total monomer concentration and the presence of specific monomers (i.e., syringyl propane) showed correlations to antimicrobial activity, likely due to cell death or membrane damage. This study provides insights into using sequential extraction to fractionate lignin-derived compounds and correlations between the properties of the extracted compounds and their antimicrobial activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A coarse-grained kinetic equation for neutral particles in turbulent fusion plasmas

A coarse-grained kinetic equation for neutral particles (atoms, molecules) in magnetized fusion plasmas, valid on time scales large compared to the turbulence correlation time, is presented. This equation includes the effects of plasma density fluctuations, described by gamma statistics, on the transport of neutral particles. These effects have so far been neglected in plasma edge modeling, in spite of the fact that the amplitude of fluctuations can be of order unity. Density fluctuations are shown to have a marked effect on the screening of neutrals and on the spatial localization of the ionization source, in particular at high density. The coarse-grained equations obtained in this work are readily implemented in edge code suites currently used for fusion plasma analysis and future divertor design (ITER, DEMO).

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Use of the lignocellulose-degrading bacterium Caldicellulosiruptor bescii to assess recalcitrance and conversion of wild-type and transgenic poplar

Abstract Background Biological conversion of lignocellulosic biomass is significantly hindered by feedstock recalcitrance, which is typically assessed through an enzymatic digestion assay, often preceded by a thermal and/or chemical pretreatment. Here, we assay 17 lines of unpretreated transgenic black cottonwood ( Populus trichocarpa ) utilizing a lignocellulose-degrading, metabolically engineered bacterium, Caldicellulosiruptor bescii . The poplar lines were assessed by incubation with an engineered C. bescii strain that solubilized and converted the hexose and pentose carbohydrates to ethanol and acetate. The resulting fermentation titer and biomass solubilization were then utilized as a measure of biomass recalcitrance and compared to data previously reported on the transgenic poplar samples. Results Of the 17 transgenic poplar lines examined with C. bescii , a wide variation in solubilization and fermentation titer was observed. While the wild type poplar control demonstrated relatively high recalcitrance with a total solubilization of only 20% and a fermentation titer of 7.3 mM, the transgenic lines resulted in solubilization ranging from 15 to 79% and fermentation titers from 6.8 to 29.6 mM. Additionally, a strong inverse correlation ( R 2 = 0.8) between conversion efficiency and lignin content was observed with lower lignin samples more easily converted and solubilized by C. bescii . Conclusions Feedstock recalcitrance can be significantly reduced with transgenic plants, but finding the correct modification may require a large sample set to identify the most advantageous genetic modifications for the feedstock. Utilizing C. bescii as a screening assay for recalcitrance, poplar lines with down-regulation of coumarate 3-hydroxylase 3 (C3H3) resulted in the highest degrees of solubilization and conversion by C. bescii . One such line, with a growth phenotype similar to the wild-type, generated more than three times the fermentation products of the wild-type poplar control, suggesting that excellent digestibility can be achieved without compromising fitness of the tree.

09 BIOMASS FUELS↗

A Bayesian framework for adsorption energy prediction on bimetallic alloy catalysts

Abstract For high-throughput screening of materials for heterogeneous catalysis, scaling relations provides an efficient scheme to estimate the chemisorption energies of hydrogenated species. However, conditioning on a single descriptor ignores the model uncertainty and leads to suboptimal prediction of the chemisorption energy. In this article, we extend the single descriptor linear scaling relation to a multi-descriptor linear regression models to leverage the correlation between adsorption energy of any two pair of adsorbates. With a large dataset, we use Bayesian Information Criteria (BIC) as the model evidence to select the best linear regression model. Furthermore, Gaussian Process Regression (GPR) based on the meaningful convolution of physical properties of the metal-adsorbate complex can be used to predict the baseline residual of the selected model. This integrated Bayesian model selection and Gaussian process regression, dubbed as residual learning, can achieve performance comparable to standard DFT error (0.1 eV) for most adsorbate system. For sparse and small datasets, we propose an ad hoc Bayesian Model Averaging (BMA) approach to make a robust prediction. With this Bayesian framework, we significantly reduce the model uncertainty and improve the prediction accuracy. The possibilities of the framework for high-throughput catalytic materials exploration in a realistic setting is illustrated using large and small sets of both dense and sparse simulated dataset generated from a public database of bimetallic alloys available in Catalysis-Hub.org.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Convolution Lagrangian perturbation theory for biased tracers beyond general relativity

We compare analytic predictions for real and Fourier space two-point statistics for biased tracers from a variety of Lagrangian perturbation theory approaches against those from state of the art N-body simulations in f(R) Hu-Sawicki and the nDGP braneworld modified gravity theories. We show that the novel physics of gravitational collapse in scalar tensor theories with the chameleon or the Vainshtein screening mechanism can be effectively factored in with bias parameters analytically predicted using the peak-background split formalism when updated to include the environmental sensitivity of modified gravity theories as well as changes to the halo mass function. Here, we demonstrate that convolution Lagrangian perturbation theory (CLPT) and standard perturbation theory (SPT) approaches provide accurate analytic methods to predict the correlation function and power spectra, respectively, for biased tracers in modified gravity models and are able to characterize both the baryon acoustic oscillation, power-law, and small scale regimes needed for upcoming galaxy surveys such as DESI, Euclid, LSST and WFIRST.

79 ASTRONOMY AND ASTROPHYSICS↗

Molecular fingerprint and machine learning to accelerate design of high-performance homochiral metal–organic frameworks

In this report computational screening was employed to calculate the enantioseparation capabilities of 45 functionalized homochiral metal–organic frameworks (FHMOFs), and machine learning (ML) and molecular fingerprint (MF) techniques were used to find new FHMOFs with high performance. With increasing temperature, the enantioselectivities for (R,S)-1,3-dimethyl-1,2-propadiene are improved. The “glove effect” in the chiral pockets was proposed to explain the correlations between the steric effect of functional groups and performance of FHMOFs. Moreover, the neighborhood component analysis and RDKit/MACCS MFs show the highest predictive effect on enantioselectivities among the four ML classification algorithms with nine MFs that were tested. Based on the importance of MF, 85 new FHMOFs were designed, and a newly designed FHMOF, NO 2 -NHOH-FHMOF, with high similarity to the optimal MFs achieved improved chiral separation performance, with enantioselectivities of 85%. The design principles and new chiral pockets obtained by ML and MFs could facilitate the development of new materials for chiral separation.

molecular fingerprint↗