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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 OSTI2025

Prospects for Forming C–N Bonds from Dinitrogen

The formation of C–N bonds from molecular dinitrogen (N 2 ) offers a synthetic route to value-added nitrogen-containing compounds without relying on prefunctionalized nitrogen sources. Here, this Perspective highlights recent advances in forming C–N bonds from N 2 with homogeneous transition metal complexes. After discussing how transition metal complexes activate N 2 through various coordination modes, we focus on the reactivity of reduced nitrogen intermediates with different kinds of carbon sources. Carbon electrophiles and nucleophiles enable C–N bond formation via insertion, substitution, or radical pathways. Cycloaddition reactions, particularly involving polarized N 2 ligands and unsaturated carbon electrophiles, offer routes to more complex products. We describe efforts to achieve catalytic turnover and emphasize the remaining obstacles to catalytic C–N bond construction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Phase Behavior and Ionic Conductivity of Blended, Ion-Condensed Electrolytes with Ordered Morphologies

In this study, the amphiphilic salt lithium trifluoromethanesulfonylimide octadecane (C18LiTFSI) was used as a basis to investigate the effects of anion density and cation coordination sites within blended electrolytes with strong ionic aggregation. C18LiTFSI was previously reported as a single-component, ion-condensed electrolyte with a wide layered liquid crystalline phase regime. Three additive molecules with varyingly sized polar sulfonyl groups attached to an octodecane-tail were synthesized and mixed with C18LiTFSI. The thermal properties, morphology, and ionic conductivity of the blended electrolytes were characterized. It was found that the blended electrolytes exhibited layered liquid crystalline morphology over a narrower temperature range than the pure salt, and the ionic conductivity of the blended liquid crystalline electrolytes were generally lower than that of the pure salt. Surprising, the additives were found to have the greatest effect on the bulk ionic conductivity of the semicrystalline phase of the electrolytes. Addition of minor fractions of methylsulfonyloctadecane to C18LiTFSI resulted in increases in conductivity of over two orders of magnitude at room temperature, while addition of ethylsulfonyloctadecane or isopropylsulfonyloctadecane with the larger head group resulted in decreased ionic conductivity over the entire composition space and temperature range investigated.

Collins, Hannah (ORCID:0000000338858136)↗
DOE OSTI2020

The Great Markarian 421 Flare of 2010 February: Multiwavelength Variability and Correlation Studies

We report on variability and correlation studies using multiwavelength observations of the blazar Mrk 421 during the month of February, 2010 when an extraordinary flare reaching a level of ~27 Crab Units above 1 TeV was measured in very-highenergy (VHE) γ-rays with the VERITAS observatory. This is the highest flux state for Mrk 421 ever observed in VHE γ-rays. Data are analyzed from a coordinated campaign across multiple instruments including VHE γ-ray (VERITAS, MAGIC), high-energy (HE) γ-ray (Fermi-LAT), X-ray (Swift, RXTE, MAXI), optical (including the GASP-WEBT collaboration and polarization data) and radio (Mets¨ahovi, OVRO, UMRAO). Light curves are produced spanning multiple days before and after the peak of the VHE flare, including over several flare ‘decline’ epochs. The main flare statistics allow 2-minute time bins to be constructed in both the VHE and optical bands enabling a cross-correlation analysis that shows evidence for an optical lag of ~25–55 minutes, the first time-lagged correlation between these bands reported on such short timescales. Limits on the Doppler factor (δ & 33) and the size of the emission region (δ -1RB . 3.8 × 10 13 cm) are obtained from the fast variability observed by VERITAS during the main flare. Analysis of 10-minute-binned VHE and X-ray data over the decline epochs shows an extraordinary range of behavior in the flux-flux relationship: from linear to quadratic to lack of correlation to anti-correlation. Taken together, these detailed observations of an unprecedented flare seen in Mrk 421 are difficult to explain by the classic single-zone synchrotron self-Compton model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Spectral scheme for atomic structure calculations in density functional theory

In this study, we present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation of the radial coordinates, we employ global polynomial interpolation on a Chebyshev grid, with derivative operators approximated using the Chebyshev differentiation matrix, and integrations using Clenshaw-Curtis quadrature. We demonstrate the accuracy and efficiency of the scheme through spin-polarized and unpolarized calculations for representative atoms, while considering local, semilocal, and hybrid exchange-correlation functionals. In particular, we find that $\mathcal{O}$(200) grid points are sufficient to achieve an accuracy of 1 microhartree in the eigenvalues for optimized norm conserving Vanderbilt pseudopotentials spanning the periodic table from atomic number Ζ = 1 to 83.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Xylanolytic metabolism is regulated by coordination of transcription factors XynR and XylR in extremely thermophilic Caldicellulosiruptorales

ABSTRACT Global transcription factors (TFs) control metabolic processes in bacteria to efficiently utilize available carbon. The orderCaldicellulosiruptoraleshas drawn interest due to the ability of its members to degrade components of lignocellulosic biomass. Regulatory reconstruction ofAnaerocellum (f. Caldicellulosiruptor) besciiidentified two major global transcription factors for xylan utilization, XynR and XylR, and the corresponding putative transcription factor binding sites. Recombinant versions of XynR (LacI family) and XylR (ROK family) were subjected to fluorescence polarization (FP) and biolayer interferometry (BLI) analysis to confirm the predicted binding sites. Four XynR sites and two XylR sites were validated, accounting for 20 of 26 genes regulated by XynR and six of seven genes regulated by XylR. Bioinformatic analysis of the individual genes controlled by the two regulators showed an inter-dependent scheme for xylan conversion; the transport of xylooligosaccharides (XOS) is dependent on XylR, while enzymes responsible for hydrolysis are controlled by both regulators. For xylose catabolism by the xylose isomerase-xylulose kinase pathway, regulation is also split, with XylR controlling xylose isomerase and XynR controlling xylokinase. The XynR/XylR regulator pair withinA. besciiis conserved in all sequenced species ofCaldicellulosiruptorales, suggesting similarities in regulating linear xylan conversion. In other xylanolytic thermophiles, XylR homologs control xylan degradation, compared to just 6 out of 26 genes forA. bescii. These results show that two separate regulatory schemes (dual repression) are coordinated byA. besciito effectively regulate the hemicellulose inventory and xylan catabolism. IMPORTANCE To take full advantage of extreme thermophiles as platform metabolic engineering microorganisms, the tools for genetic manipulation must be further developed, and strategies that exploit a better understanding of metabolic regulation need to be discerned.Anaerocellum bescii, the most studied of the extremely thermophilic fermentative anaerobic bacteria that can utilize microcrystalline cellulose, can degrade microcrystalline cellulose and hemicellulose and has been metabolically engineered to convert the resulting sugars to products such as ethanol and acetone. For xylan, in particular, two major global transcription factors (TFs), XynR and XylR, play a role in sugar metabolism, although their predicted regulatory interdependence from bioinformatics analysis has not been elucidated experimentally. Here, fluorescence polarization (FP) and biolayer interferometry (BLI) were used to explore this issue to support metabolic engineering efforts aimed at improving carbohydrate processing to industrial chemicals.

Biotechnology & Applied Microbiology↗
DOE OSTI2023

Synchronization effects on rest frame energy and momentum densities in the proton

We obtain two-dimensional relativistic densities and currents of energy and momentum in a proton at rest. These densities are obtained at surfaces of fixed light front time, which physically corresponds to using an alternative synchronization convention. Mathematically, this is done using tilted light front coordinates, which consist of light front time and ordinary spatial coordinates. In this coordinate system, all 16 components of the energy-momentum tensor (EMT) obtain clear physical interpretations, and the nine Galilean components reproduce results from standard light front coordinates. We find angular modulations in several densities that are absent in the corresponding instant form results, which are explained as optical effects arising from using fixed light front time when motion is present within the target. Additionally, transversely polarized spin-half targets exhibit an energy dipole moment—which evaluates to −1/4 for all targets if the Belinfante EMT is used, but which is target dependent and vanishes for pointlike fermions if the asymmetric EMT is instead used.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Deciphering the Solvent Effect for the Solvation Structure of Ca 2+ in Polar Molecular Liquids

Although the crystal structures for many inorganic compounds are readily available, researchers are still working hard to understand the relations between the structures and chemical properties of solutions because most of the chemical reactions take place in solutions. A huge amount of effort has been put toward modeling the ion solvation structure from the perspectives of both experiments and theories. In this study, the solvation structures of Ca 2+ ions in aqueous and alcoholic solutions at different concentrations were carefully evaluated by Ca K-edge X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) analyses. Further, density functional theory (DFT) calculations were also performed to correlate the results with the experimental data and then further extended to other similar systems. It was found that the number of coordinating solvent molecules decreases with increasing Ca 2+ concentration and increasing solvent molecule sizes. From the EXAFS data, it was observed that the first solvation shell of Ca 2+ splits into two Ca-O distances in a methanol solution and the counter ion Cl - might also be within the first shell at high concentrations. For the first time, the effects of solvents with different polarities and sizes on the ion solvation environment were systematically evaluated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Density functional theory investigations into the magnetic ordering of U 3 O 8

Density functional theory (DFT) has been highly successful in supporting experimental materials science; however, a correct electronic ground state is required to realize the full theoretical capacity of DFT. The uranium oxides, α–U 3 O 8 in particular, are simultaneously technologically important materials and theoretically challenging for DFT because the uranium magnetic ground state is not obvious. This is true for both experiment and theory—magnetic susceptibility measurements indicate an antiferromagnetic (AFM) ground state with transitions near 4.2 and 8.0 K, but the ordering itself is not known. Theoretical literature reports are in contradiction, with independent studies finding paramagnetic, ferromagnetic (FM), and AFM states as the lowest energy configuration. However, recent inelastic neutron scattering experiments suggested an uninvestigated magnetic structure with ordering along the [0.5 1 1] plane, motivating a theoretical reinvestigation. Using this insight, we calculated the relative energy of FM and AFM orderings along [0.5 1 1], [0.5 0 0], [0 1 0], and [0 0 1] using noncollinear DFT calculations with spin-orbital coupling. In this work, we found that the [0.5 1 1] AFM structure is lower in energy than FM or AFM orderings along the low Miller index directions. We also investigated polarization of the magnetic moment along each lattice vector and found that polarization along the out-of-plane direction is the energetically preferred orientation for the AFM structures. Additionally, we found in all calculations that moments initially pointing along the in-plane lattice vectors significantly relax until they point along the coordinate between the two crystallographically distinct uranium sites with complex noncollinear magnetic configurations. The new [0.5 1 1] AFM magnetic structure provides an additional path forward toward understanding the electronic structure of α-U 3 O 8 and lends theoretical credibility to recent neutron scattering results.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Alkali-Metal Interlocking of 2D V 4 O 10 Sheets Defines Discretized Interlayer Shear Relationships

Low-dimensional materials manifest structural anisotropy, quantum confinement, and tightly bound excitonic states, which make them attractive building blocks that can be assembled within three-dimensional laterally stitched heterostructures, stacked van der Waals solids, and complex moiré superlattices. Ion intercalation in the galleries between layered materials provides a means of modifying interlayer separation and coupling, but it is also known to drive the shearing of the layers. In this article, we explore the distinct ligand coordination environments afforded by vanadyl oxygens of singular [V 4 O 10 ] sheets and examine how the size, polarizability, and stoichiometry of Group I cations sandwiched between such layers determine the interlocking of the sheets in stacked structures. Based on the topochemical insertion of alkali-metal ions into the layered λ-V 2 O 5 , we identify seven types of guest ion coordination sites discretized into four distinct regimes of interlayer shear in units of half octahedral widths. The coordination preferences of intercalated cations govern how they interlock 2D [V 4 O 10 ] sheets and engender specific shear conformations. We present evidence that static and dynamic disorder in guest ion arrangement modulate the magnetic structure of the intercalated compounds based on electrostatic polarization, localization of charge and spin density, and lattice distortion. The results illustrate the use of topochemical ion insertion to modulate stacking relationships and magnetic transition characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electronic bonding transitions in oxide glass above two megabar pressures

Inelastic x-ray scattering (IXS) of B 2 O 3 glass up to ∼2.2 Mbar reveals electronic bonding transitions in oxide glasses. B -edge IXS identifies the high-energy feature above ∼1.4 Mbar and a gradual increase in its intensity toward ∼2.2 Mbar, indicating the formation of hypervalent boron via electron polarization to oxygen atoms. The pressure-driven high energy shifts in O -edge IXS indicate pronounced electronic dispersion that increases upon densification of amorphous oxides above ∼2 Mbar. The extent of the energy shifts and enhanced polarization correlate with increasing atomic radius of cation in oxide glass, establishing the role of cation radius in electronic structures of amorphous oxides under compression. The results elucidate the electronic mechanisms behind the structural transformation in low- oxide glasses, where transitions to highly coordinated cations are hindered well above 1 Mbar, providing the origin of incompressibility of low- amorphous oxide under multi-Mbar compression. Published by the American Physical Society 2024

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Guiding center and gyrokinetic orbit theory for large electric field gradients and strong shear flows

The guiding center and gyrokinetic theory of magnetized particle motion is extended to the regime of large electric field gradients perpendicular to the magnetic field. A gradient in the electric field directly modifies the oscillation frequency and causes the Larmor orbits to deform from circular to elliptical trajectories. In order to retain a good adiabatic invariant, there can only be strong dependence on a single coordinate at lowest order, so that resonances do not generate chaotic motion that destroys the invariant. When the gradient across magnetic flux surfaces is dominant, the guiding center drift velocity becomes anisotropic in response to external forces and additional curvature drifts must be included. The electric polarization density remains gyrotropic, but both the polarization and magnetization are modified by the change in gyrofrequency. The theory can be applied to shear flows that are even stronger than those observed in the edge transport barrier of a high-performance tokamak (H-mode) pedestal, even if the toroidal field is as small as or even smaller than the poloidal field. Yet, the theory retains a mathematical form that is similar to the standard case and can readily be implemented within existing simulation tools.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Alkali Metal Ions Dictate the Structure and Reactivity of an Iron(II) Imido Complex

The presence of redox innocent metal ions has been proposed to modulate the reactivity of metal ligand multiple bonds; however, insight from structure/function relationships is limited. Here, alkali metal reduction of the Fe(III) imido complex [Ph 2 B( t BuIm) 2 Fe=NDipp] (1) provides the series of structurally characterized Fe(II) imido complexes [Ph 2 B( t BuIm) 2 Fe=NDippLi(THF) 2 ] (2), [Ph 2 B( t BuIm) 2 Fe=NDippNa(THF) 3 ] (3), and [Ph 2 B( t BuIm) 2 Fe=NDippK] 2 (4), in which the alkali metal cations coordinate the imido ligand. Structural investigations demonstrate that the alkali metal ions modestly lengthen the Fe=N bond distance from that in the charge separated complex [Ph 2 B( t BuIm) 2 Fe=NDipp][K(18-C-6)THF 2 ] (5), with the longest bond observed for the smallest alkali metal ion. In contrast to 5, the imido ligands in 2–4 can be protonated and alkylated to afford Fe(II) amido complexes. Combined experimental and computational studies reveal that the alkali metal polarizes the Fe=N bond, and the basicity of imido ligand increases according to 5 < 4 ≈ 3 < 2. The basicity of the imido ligands influences the relative rates of reaction with 1,4-cyclohexadiene, specifically by gating access to complex 5, which is the species that is active for HAT. All complexes 2–4 react with benzophenone form metastable Fe(II) intermediates that subsequently eliminate the metathesis product Ph 2 C=NDipp, with relative rates dependent on the alkali metal ion. By contrast, the same reaction with 5 does not lead to the formation of Ph 2 C=NDipp. Furthermore, these results demonstrate that the coordination of alkali metal ions dictate both the structure and reactivity of the imido ligand and moreover can direct the reactivity of reaction intermediates.

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

A Simple Halogen-Free Magnesium Electrolyte for Reversible Magnesium Deposition through Cosolvent Assistance

Rechargeable Mg batteries are one of the most investigated polyvalent-metal storage batteries owing to the increased safety associated with the nondendritic nature of Mg electrodeposition, high volumetric capacity, and low cost. To realize the commercial applications of Mg batteries, there are still a number of challenges remaining unsolved, in particular, the lack of halogen free Mg electrolytes, as the use of the halogens remains a major limiting factor to achieving high voltage cathodes. The research presented here introduces an innovative approach to prepare a halogen-free Mg-based electrolyte in a simple, nonsynthetic method that can plate and strip Mg reversibly. Results suggest that by introducing a secondary amine cosolvent the magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI) 2 ) salt can be easily dissolved into a wide array of polar but aprotic ether solvents. A systematic structural investigation of a representative Mg(TFSI) 2 electrolyte in the cosolvent systems with the secondary amine was performed using pair distribution function (PDF) analysis, single crystal diffraction analysis, and NMR. The experimental atomic scale understanding reveals an ion pair structure of Mg 2+ coordinated with six oxygen donors from the bis(trifluoromethanesulfonyl)imide (TFSI) anions and the THF solvent located in the first solvation shell. The as-formed neutral ion pair structure acts as the active component for reversible Mg deposition. We believe this new route of preparing Mg electrolytes can extend the current understanding of Mg electrolyte functionality for rechargeable Mg batteries and offers more guidance for the future electrolyte design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Vibrational properties of CuInP 2 S 6 across the ferroelectric transition

In order to explore the properties of a two-sublattice ferroelectric, we measured the infrared and Raman scattering response of CuInP 2 S 6 across the ferroelectric and glassy transitions and compared our findings to a symmetry analysis, calculations of phase stability, and lattice dynamics. In addition to uncovering displacive character and a large hysteresis region surrounding the ferroelectric transition temperature T C , we identify the vibrational modes that stabilize the polar phase and confirm the presence of two ferroelectric variants with opposite polarizations. Below T C , a poorly understood relaxational or glassy transition at T g is characterized by local structure changes in the form of subtle peak shifting and activation of low frequency out-of-plane Cu- and In-containing modes. Here, the latter are due to changes in the Cu/In coordination environments and associated order-disorder processes. Moreover, T g takes place in two steps with another large hysteresis region and significant underlying scattering. Combined with imaging of the room temperature phase separation, this effort lays the groundwork for studying CuInP 2 S 6 under external stimuli and in the ultrathin limit.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A p -orbital honeycomb-Kagome lattice realized in a two-dimensional metal-organic framework

The experimental realization of p-orbital systems is desirable because p-orbital lattices have been proposed theoretically to host strongly correlated electrons that exhibit exotic quantum phases. Here, we synthesize a two-dimensional Fe-coordinated bimolecular metal-organic framework which constitutes a honeycomb lattice of 1,4,5,8,9,12-hexaazatriphenylene molecules and a Kagome lattice of 5,15-di(4-pyridyl)-10,20-diphenylporphyrin molecules on a Au(111) substrate. Density-functional theory calculations show that the framework features multiple well-separated spin-polarized Kagome bands, namely Dirac cone bands and Chern flat bands, near the Fermi level. Using tight-binding modelling, we reveal that these bands are originated from two effects: the low-lying molecular orbitals that exhibit p-orbital characteristics and the honeycomb-Kagome lattice. This study demonstrates that p-orbital Kagome bands can be realized in metal-organic frameworks by using molecules with molecular orbitals of p-orbital like symmetry.

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

Using molten salts to probe outer-coordination sphere effects on lanthanide( III )/( II ) electron-transfer reactions

Controlling structure and reactivity by manipulating the outer-coordination sphere around a given reagent represents a longstanding challenge in chemistry. Despite advances toward solving this problem, it remains difficult to experimentally interrogate and characterize outer-coordination sphere impact. Here, this work describes an alternative approach that quantifies outer-coordination sphere effects. It shows how molten salt metal chlorides (MCl n ; M = K, Na, n = 1; M = Ca, n = 2) provided excellent platforms for experimentally characterizing the influence of the outer-coordination sphere cations (M n+ ) on redox reactions accessible to lanthanide ions; Ln 3+ + e 1– → Ln 2+ (Ln = Eu, Yb, Sm; e 1– = electron). As a representative example, X-ray absorption spectroscopy and cyclic voltammetry results showed that Eu 2+ instantaneously formed when Eu 3+ dissolved in molten chloride salts that had strongly polarizing cations (like Ca 2+ from CaCl 2 ) via the Eu 3+ + Cl 1– → Eu 2+ + ½Cl 2 reaction. Conversely, molten salts with less polarizing outer-sphere M 1+ cations (e.g., K 1+ in KCl) stabilized Ln 3+ . For instance, the Eu 3+ /Eu 2+ reduction potential was >0.5 V more positive in CaCl 2 than in KCl. In accordance with first-principle molecular dynamics (FPMD) simulations, we postulated that hard M n+ cations (high polarization power) inductively removed electron density from Ln n+ across Ln–Cl···M n+ networks and stabilized electron-rich and low oxidation state Ln 2+ ions. Conversely, less polarizing M n+ cations (like K 1+ ) left electron density on Lnn+ and stabilized electron-deficient and high-oxidation state Ln 3+ ions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Liquified SO 2 induced solid/cathode electrolyte interphase for lithium ion batteries

Formation of robust solid/cathode electrolyte interphases (S/CEI) is vital for long-term stability and high-performance operation of lithium-ion batteries (LIBs), particularly under high voltage regimes. However, engineering electrochemically stable S/CEIs that effectively suppress interfacial side reactions remains a key challenge. Herein, we introduce a liquefied sulfur dioxide (SO 2 )– ionic liquid complex as a fluorine-free multifunctional electrolyte additive for the first time that significantly improves the formation of sulfate/sulfite-rich S/CEI layers at both graphite and NMC811 interfaces. The unique SO 2 -N coordination with a 1,2,4-triazolide-based ionic liquid enables homogeneous SO 2 dissolution, resulting in controlled SO 2 decomposition during the initial electrochemical cycle. This decomposition yields sulfur-rich interphase species that stabilize the electrolyte-electrode interface, reduce impedance growth, and lessen electrolyte decomposition. Electrochemical tests show significantly improved cycle life, reduced polarization, and increased Coulombic efficiency for both anodes and cathodes. XPS confirms the presence of SO 2 -derived surface species that contribute to interfacial stability. In conclusion, this approach highlights a new direction for interphase engineering using liquefied gas additives and opens pathways for sulfur-based S/CEI chemistry in advanced battery systems.

Graphite↗
DOE OSTI2026

A Transferable Force Field for Simulating Adsorption in Metal–Organic Frameworks with Open Metal Sites Based on the 12–6–4 Lennard-Jones Potential

Metal−organic frameworks (MOFs) that contain coordinatively unsaturated open metal sites (OMSs) provide strong host− guest interactions, making them promising sorbents for low-concentration gas adsorption applications such as direct air capture and atmospheric water harvesting. However, accurately modeling host−guest interactions involving OMSs remains challenging for classical force fields (FFs) based on the 12−6 Lennard−Jones (LJ) potential, as the polarization effect of the guest molecule induced by the positively charged OMS is not considered. Here, we introduce an FF based on the 12−6−4 LJ potential, which incorporates charge−induced dipole interactions and is parametrized against a diverse set of host−guest potential energy surfaces (PESs) obtained from density functional theory (DFT). The resulting FF, trained on a generic trimetallic cluster, performs well in both host−guest binding energetics and gas adsorption isotherms across different OMS-containing MOFs, including MOF-74 series and Cu-BTC. These results highlight the excellent transferability of our approach and its potential to enhance the accuracy and robustness of high-throughput MOF discovery workflows, particularly for gas adsorption and separation in large and diverse MOF databases.

36 MATERIALS SCIENCE↗