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DOE OSTI2023

Encapsulating Semiconductor Quantum Dots in Supramolecular Cages Enables Ultrafast Guest–Host Electron and Vibrational Energy Transfer

In the field of supramolecular chemistry, host- guest systems have been extensively explored to encapsulate a wide range of substrates, owing to emerging functionalities in nano-confined space that cannot be achieved in dilute solutions. However, host-guest chemistry is still limited to encapsulation of small guests. Herein, we construct a water-soluble metallo-supramolecular hexagonal prism with a large hydrophobic cavity by anchoring multiple polyethylene glycol chains onto the building blocks. Then, assembled prisms are able to encapsulate quantum dots (QDs) with diameters of less than 5.0 nm. Furthermore, we find that the supramolecular cage around each QD strongly modifies the photophysics of the QD by universally increasing the rates of QD relaxation processes via ultrafast electron and vibrational energy transfer. In conclusion, taken together, these efforts expand the scope of substrates in host-guest systems and provide a new approach to tune the optical properties of QDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Quantum chemical calculations of lithium-ion battery electrolyte and interphase species

Abstract Lithium-ion batteries (LIBs) represent the state of the art in high-density energy storage. To further advance LIB technology, a fundamental understanding of the underlying chemical processes is required. In particular, the decomposition of electrolyte species and associated formation of the solid electrolyte interphase (SEI) is critical for LIB performance. However, SEI formation is poorly understood, in part due to insufficient exploration of the vast reactive space. The Lithium-Ion Battery Electrolyte (LIBE) dataset reported here aims to provide accurate first-principles data to improve the understanding of SEI species and associated reactions. The dataset was generated by fragmenting a set of principal molecules, including solvents, salts, and SEI products, and then selectively recombining a subset of the fragments. All candidate molecules were analyzed at the ω B97X-V/def2-TZVPPD/SMD level of theory at various charges and spin multiplicities. In total, LIBE contains structural, thermodynamic, and vibrational information on over 17,000 unique species. In addition to studies of reactivity in LIBs, this dataset may prove useful for machine learning of molecular and reaction properties.

25 ENERGY STORAGE↗

DOE OSTI2025

Wavelength dependent photochemistry of an iron dinitrogen hydride complex via multiple spectroscopies – competing ejection of axial ligands

Nitrogenase (N 2 ase) is a critical enzyme which catalyzes the reaction of N 2 → NH 3 in nature. Studies on the spectroscopy and photochemistry of trans-[Fe II (DMeOPrPE) 2 (N 2 )H][BPh 4 ] (1) and its isotopologues (2–6) provide a possible first step to evaluate the geometries and properties of the real N 2 ase–N 2 structure(s). In this article, we have used FT-IR, FT-Raman, synchrotron-based nuclear resonant vibrational spectroscopy (NRVS) and DFT calculations to examine and assign the normal modes of these complexes. In addition, we have monitored their wavelength dependent photochemistry using mid-IR, near-IR, NRVS, and Mössbauer spectroscopies. Two distinct photolysis pathways are observed with mid-IR at (nominal) 4 K – (1) the cleavage of Fe–N 2 bond in UV or visible light photolyses, which presents a unipolar disappearance of the N 2 peak at 2094 cm −1 and is recombinable; (2) the ejection of trans hydrogen atom with UV irradiation, which has a pair of bipolar peaks with the disappearance of N 2 at 2094 cm −1 and the appearance of a new species at 2056 cm −1 and is non-recombinable. The latter peak is well aligned with the N 2 peak in an Fe I reference complex (7). The combination of mid IR monitored photolysis/recombination and NRVS monitored photolysis form the central evidence for the conclusions in this article. In particular, the Fe II –N 2 and Fe I –H·dissociations are in competition with each other in UV or UV-inclusive photolyses of this dinitrogen hydride complex. In addition, near-IR and Mössbauer also provide consistent evidence about Fe I . This wavelength dependent photochemical work is the first one on a reaction active N 2 ase–N 2 model complex and it also demonstrates the competition ejection between two axial ligands (H· and N 2 ). It offers valuable information for future studies on real N 2 ase–N 2 and its photolysis products.

Dong, Weibing [Liaoning Normal University (China)]↗

DOE OSTI2024

Piezocatalytic ZnS:Mn 2+ Nanocrystals for Enhanced Organic Dye Degradation

Piezocatalysis, an emerging approach that harnesses mechanical energy to drive chemical reactions, has garnered significant attention due to its potential applications in diverse fields, particularly in environmental remediation. Its broader application, however, is often hindered by the low efficiency of existing piezocatalytic materials. Here, we report the synthesis of Mn 2+ -doped ZnS nanocrystals with improved piezoelectric properties using an emulsion-based colloidal assembly technique. Through well-controlled Mn 2+ doping, these nanocrystals demonstrate high piezocatalytic activity for degrading organic dyes under ultrasonic vibration. The optimal performance is achieved with 3% Mn 2+ doping, outperforming many existing piezocatalysts. Mechanistic studies reveal the generation of reactive oxygen species as the primary driving force for degradation. Notably, pre-excitation with UV light further boosts the piezocatalytic efficiency of these metal ion-doped ZnS nanocrystals by filling electron trap states, leading to improved overall performance. This research paves the way for developing high-performance piezocatalysts, expanding the potential of piezocatalysis for a wide range of applications.

36 MATERIALS SCIENCE↗

NASA NTRS1974

A numerical-perturbation method for the nonlinear analysis of structural vibrations

A numerical-perturbation method is proposed for the determination of the nonlinear forced response of structural elements. Purely analytical techniques are capable of determining the response of structural elements having simple geometries and simple variations in thickness and properties, but they are not applicable to elements with complicated structure and boundaries. Numerical techniques are effective in determining the linear response of complicated structures, but they are not optimal for determining the nonlinear response of even simple elements when modal interactions take place due to the complicated nature of the response. Therefore, the optimum is a combined numerical and perturbation technique. The present technique is applied to beams with varying cross sections.

Nayfeh, A. H.↗

NASA NTRS1982

Design and test of aircraft engine isolators for reduced interior noise

Improved engine vibration isolation was proposed to be the most weight and cost efficient retrofit structure-borne noise control measure for single engine general aviation aircraft. A study was carried out the objectives: (1) to develop an engine isolator design specification for reduced interior noise transmission, (2) select/design candidate isolators to meet a 15 dB noise reduction design goal, and (3) carry out a proof of concept evaluation test. Analytical model of the engine, vibration isolators and engine mount structure were coupled to an empirical model of the fuselage for noise transmission evaluation. The model was used to develop engine isolator dynamic properties design specification for reduced noise transmission. Candidate isolators ere chosen from available product literature and retrofit to a test aircraft. A laboratory based test procedure was then developed to simulate engine induced noise transmission in the aircraft for a proof of concept evaluation test. Three candidate isolator configurations were evaluated for reduced structure-borne noise transmission relative to the original equipment isolators.

Unruh, J. F.↗

NASA NTRS1989

An integrated methodology for optimizing structural composite damping

A method is presented for tailoring plate and shell composite structures for optimal forced damped dynamic response. The damping of specific vibration modes is optimized with respect to dynamic performance criteria including placement of natural frequencies and minimization of resonance amplitudes. The structural composite damping is synthesized from the properties of the constituent materials, laminate parameters, and structural geometry based on a specialty finite element. Application studies include the optimization of laminated composite beams and composite shells with fiber volume ratios and ply angles as design variables. The results illustrate the significance of damping tailoring to the dynamic performance of composite structures, and the effectiveness of the method in optimizing the structural dynamic response.

Saravanos, D. A.↗

NASA NTRS1990

Thermophysical property measurements in electromagnetic levitators

Proper measurements of thermophysical properties of hot levitated liquid drops require the following: accurate temperature measurement (brightness measurement, emissivity measurement); precise drop shape measurements with submillisecond time resolution (density determination, rotational and vibrational shape information); precise control of drop shape (high symmetry variable gap levitators); accurate energy transfer measurements (direct measurements of energy transfer rates for defined gas flows over samples with quantitative measurements of energy transfer rates for defined flows over samples with known shapes); and precise measurements of repetitive sample motions (rapid repetitive shape measurements, frequency measurements with reflected laser light, measurements in the levitator and as a freely falling drop). Recent advances in coil design and control of sample rotation in an electromagnetic levitator are discussed with respect to the above requirements.

Hauge, Robert H.↗

NASA NTRS1990

An integrated methodology for optimizing the passive damping of composite structures

Saravanos, D. A.↗

NASA NTRS1994

Dynamic response of NASA Rotor Test Apparatus and Sikorsky S-76 hub mounted in the 80- by 120-Foot Wind Tunnel

A shake test was conducted in the 80- by 120-Foot Wind Tunnel at NASA Ames Research Center, using the NASA Ames Rotor Test Apparatus (RTA) and the Sikorsky S-76 rotor hub. The primary objective of this shake test was to determine the modal properties of the RTA, the S-76 rotor hub, and the model support system installed in the wind tunnel. Random excitation was applied at the rotor hub, and vibration responses were measured using accelerometers mounted at various critical locations on the model and the model support system. Transfer functions were computed using the load cell data and the accelerometer responses. The transfer function data were used to compute the system modal parameters with the aid of modal analysis software.

Peterson, Randall L.↗

NASA NTRS1994

Relativistic and Correlation Effects in CuH, AgH and AuH: Comparison of Various Relativistic Methods

The effects of relativity on the bond lengths, dissociation energies, and harmonic vibrational frequencies of the 1Epsilon(+) electronic ground states of the group IB hydrides CuH, AgH and AuH have been evaluated with a variety of ab initio methods. These properties were investigated with moderately-sized basis sets at the self-consistent field Hartree Fock (SCF HF) level and with second-order Moller-Plesset (MP2) perturbation theory for electron correlation. Comparisons were made between all-electron results using the nonrelativistic Hamiltonian, perturbation theory (PT) at first-order with only the one-electron non-fine structure terms of the Breit-Pauli Hamiltonian, the spin-free Douglas-Kroll (DK) transformed Dirac Hamiltonian and the untransformed Dirac Hamiltonian, and results using two sets of relativistic effective core potentials (RECPs). The expected trends of bond length decrease, dissociation energy increase and harmonic frequency increase with both relativity and correlation are found. Both sets of RECPs are shown to give good results, if accompanied by a reasonable basis set. The DK method is demonstrated to be an inexpensive, reliable approximation to the DHF method.

Collins, Charlene L.↗

NASA NTRS2004

Advanced Materials and Coatings for Aerospace Applications

In the application area of aerospace tribology, researchers and developers must guarantee the highest degree of reliability for materials, components, and systems. Even a small tribological failure can lead to catastrophic results. The absence of the required knowledge of tribology, as Professor H.P. Jost has said, can act as a severe brake in aerospace vehicle systems-and indeed has already done so. Materials and coatings must be able to withstand the aerospace environments that they encounter, such as vacuum terrestrial, ascent, and descent environments; be resistant to the degrading effects of air, water vapor, sand, foreign substances, and radiation during a lengthy service; be able to withstand the loads, stresses, and temperatures encountered form acceleration and vibration during operation; and be able to support reliable tribological operations in harsh environments throughout the mission of the vehicle. This presentation id divided into two sections: surface properties and technology practice related to aerospace tribology. The first section is concerned with the fundamental properties of the surfaces of solid-film lubricants and related materials and coatings, including carbon nanotubes. The second is devoted to applications. Case studies are used to review some aspects of real problems related to aerospace systems to help engineers and scientists to understand the tribological issues and failures. The nature of each problem is analyzed, and the tribological properties are examined. All the fundamental studies and case studies were conducted at the NASA Glenn Research Center.

Miyoshi, Kazuhisa↗

NASA NTRS2004

Metal Foam Analysis: Improving Sandwich Structure Technology for Engine Fan and Propeller Blades

The Life Prediction Branch of the NASA Glenn Research Center is searching for ways to construct aircraft and rotorcraft engine fan and propeller blades that are lighter and less costly. One possible design is to create a sandwich structure composed of two metal faces sheets and a metal foam core. The face sheets would carry the bending loads and the foam core would have to resist the transverse shear loads. Metal foam is ideal because of its low density and energy absorption capabilities, making the structure lighter, yet still stiff. The material chosen for the face sheets and core was 17-4PH stainless steel, which is easy to make and has appealing mechanical properties. This material can be made inexpensively compared to titanium and polymer matrix composites, the two current fan blade alternatives. Initial tests were performed on design models, including vibration and stress analysis. These tests revealed that the design is competitive with existing designs; however, some problems were apparent that must be addressed before it can be implemented in new technology. The foam did not hold up as well as expected under stress. This could be due to a number of issues, but was most likely a result of a large number of pores within the steel that weakened the structure. The brazing between the face sheets and the foam was also identified as a concern. The braze did not hold up well under shear stress causing the foam to break away from the face sheets. My role in this project was to analyze different options for improving the design. I primarily spent my time examining various foam samples, created with different sintering conditions, to see which exhibited the most favorable characteristics for our purpose. Methods of analysis that I employed included examining strut integrity under a microscope, counting the number of cells per inch, measuring the density, testing the microhardness, and testing the strength under compression. Shear testing will also be done to examine the strengths of different types of brazes.

Fedor, Jessica L.↗

DOE OSTI2025

Pressure‐Induced Structural and Optoelectronic Modulations in 2D Dion‐Jacobson Hybrid Lead Iodide Perovskites With a Rigid Spacer

2D hybrid organic-inorganic perovskites (HOIPs) are known for their superior chemical and thermal stability over 3D variants, positioning them as promising materials for advanced optoelectronic applications. Applying external high pressure is an effective strategy to modify their structures and tune their optoelectronic properties. This study examines the high-pressure behavior of a Dion-Jacobson type 2D HOIP, DPDAPbI 4 , which incorporates the rigid organic spacer N,N-dimethylphenylene-p-diammonium (DPDA). Utilizing photoluminescence, UV–visible absorption, vibrational spectroscopy, and in situ synchrotron powder X-ray diffraction, an isostructural phase transition is identified near 1.5 GPa, marked by a notable shift in photoluminescence intensity linked to free exciton emission. Synchrotron X-ray diffraction reveals significant anisotropic compression along the c-axis, while structural analysis indicates the rare phenomenon of reduced lead-iodide octahedral distortion below 2 GPa, contrasting with the increased octahedral distortion reported in most previous studies on lead-based 2D HOIPs. Density functional theory calculations elucidate the structural origins and mechanisms driving the pressure-induced phase transition and optoelectronic tuning. These findings underscore the critical interplay between rigid organic spacers and inorganic octahedra in modulating high-pressure optoelectronic properties, offering valuable insights for designing future 2D HOIPs with tailored functionalities.

14 SOLAR ENERGY↗

NASA NTRS1990

Magnetic properties of high-T(sub c) superconductors: Rigid levitation, flux pinning, thermal depinning, and fluctuation

The levitation of high-T(sub c) superconductors is quite conspicuous: Above magnets of low symmetry a disk of these ceramics floats motionless, without vibration or rotation; it has a continuous range of stable positions and orientations as if it were stuck in sand. Some specimens may even be suspended above or below the same magnet. This fascinating stability, inherent to no other type of levitation, is caused by the pinning of magnetic flux lines by inhomogeneities inside these extreme type-2 superconductors. The talk deals with pinning of magnetic flux in these materials, with flux flow, flux creep, thermally activated depinning, and the thermal fluctuation of the vortex positions in the flux line lattice (often called flux lattice melting). Also discussed are the fluctuations of the (nearly periodic) magnetic field inside these superconductors which are caused by random pinning sites and by the finite temperature. These fluctuations broaden the van-Hove singularities observed in the density of the magnetic field by nuclear magnetic resonance and by muon spin rotation.

Brandt, E. H.↗

DOE OSTI2024

First-Principles Treatment of Vibrational Broadening in X-Ray Excited Valence Band Spectra for n-SrTiO 3 (001)

The valence band maximum (VBM) is an important quantity for semiconductors as it locates the Fermi level relative to the band edge. Accurate measurement of this quantity in near-surface regions of semiconductors by photoemission is a first step toward determining the electronic properties of heterostructures involving these materials. While extrapolating the leading edge of the valence band to the energy axis in photoemission spectra is a widely used way to find the VBM, this method can be ambiguous if the leading edge exhibits multiple slopes. Another way to determine the VBM is to fit the leading edge to an appropriately broadened, cross-section modulated theoretical density of states (DOS). Three kinds of broadening that should be included for maximum accuracy are those due to: (1) finite instrumental resolution, (2) valence hole lifetime, and (3) vibrational excitations. While steps (1) and (2) are straightforward to implement, (3) is more difficult because the appropriate amount of broadening is not known a priori. Here, we demonstrate that explicit inclusion of vibrational broadening using ab initio molecular dynamics facilitates accurate VBM determination for n-SrTiO 3 (001). The total DOS is constructed by summing time-averaged projections at elevated temperature onto s - , p - , and d orbitals for the constituent atoms and modulating with the associated photoemission cross sections. Subsequent convolutions of the total DOS, first with a Gaussian of width equal to the experimental energy resolution and second with a Lorentzian to simulate valence hole lifetime effects, yield line shapes that reproduce the experimental leading edges rather well. The VBM is then given by the energy at which the vibrationally broadened total DOS (prior to the convolutions) goes to zero. The VBMs generated by this method quantitatively agree with those resulting from extrapolating from the middle of the measured leading edge for SrTiO 3 .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Gold-Standard Chemical Database 137 (GSCDB137): A Diverse Set of Accurate Energy Differences for Assessing and Developing Density Functionals

We present GSCDB137, a rigorously curated benchmark library of 137 data sets (8377 entries) covering main-group and transition-metal reaction energies and barrier heights, (intra- and intermolecular) noncovalent interactions, dipole moments, polarizabilities, electric-field response energies, and vibrational frequencies. Legacy data from GMTKN55 and MGCDB84 have been updated to today's best reference values; redundant or low-quality points were removed, and many new, property-focused sets were added. Testing 29 popular density functional approximations (DFAs) confirms the expected Jacob's-ladder hierarchy overall but also reveals notable exceptions: functional performance for frequencies and electric-field properties correlates poorly with that for other ground-state energetics. ωB97M-V and ωB97X-V are the most balanced hybrid meta-GGA and hybrid GGA, respectively; B97M-V and revPBE-D4 lead the meta-GGA and GGA classes. Double hybrids lower mean errors by about 30% versus their hybrid analogues but demand careful frozen-core, basis set, and spin contamination treatment. GSCDB137 offers a comprehensive, openly documented platform for rigorous validation of DFA and universal machine learning potentials, and training of the next generation of exchange-correlation functionals.

Liang, Jiashu [University of California, Berkeley,↗

DOE OSTI2021

The Low-Lying Electronic States of NO 2 : Potential Energy and Dipole Surfaces, Bound States, and Electronic Absorption Spectrum

Nitrogen dioxide, NO 2 , is a free radical composed of the two most abundant elements in Earth’s atmosphere, nitrogen and oxygen, and is relevant to atmospheric and combustion chemistry. The electronic structure of even its lowest-lying states is remarkably complex, with various conical intersections and Renner–Teller pairings, giving rise to complex and perturbed vibronic states. Here we report some analysis of the 18 molecular states of doublet spin-multiplicity formed by combining ground-state N( 4 S u ) and O( 3 P g ) atoms. In this work, three-dimensional potential energy surfaces were fit at the MRCI(Q)-F12/VTZ-F12 level, describing the lowest four ($\tilde X$, $\tilde A$, $\tilde B$, and $\tilde C$) electronic states. A properties-based diabatization procedure was applied to accommodate the intersections, producing energies in a quasidiabatic representation and yielding couplings that were also fit into surfaces. The low-lying vibrational levels on the ground $\tilde X$ state were computed and compared with experimental measurements. Compared to experiment, the lowest 125 calculated vibrational levels (up to 8500 cm –1 above the zero-point energy) have a root-mean-squared error of 16.5 cm –1 . In addition, dipole moments for each of the lowest four electronic states—and the transition dipoles between them—were also computed and fit. With the coupled energy and dipole surfaces, the electronic spectrum was calculated in absolute intensity and compared with experimental measurements. Detailed structure in the experimental spectrum was successfully reproduced, and the total integrated intensity matches experiment to an accuracy of ~1.5% with no empirical adjustments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗