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DOE OSTI2024

Distinct vibrational motions promote disparate excited-state decay pathways in cofacial perylenediimide dimers

A complex interplay of structural, electronic, and vibrational degrees of freedom underpins the fate of molecular excited states. Organic assemblies exhibit a myriad of excited-state decay processes, such as symmetry-breaking charge separation (SB-CS), excimer (EX) formation, singlet fission, and energy transfer. Recent studies of cofacial and slip-stacked perylene-3,4:9,10-bis(dicarboximide) (PDI) multimers demonstrate that slight variations in core substituents and H- or J-type aggregation can determine whether the system follows an SB-CS pathway or an EX one. However, questions regarding the relative importance of structural properties and molecular vibrations in driving the excited-state dynamics remain. Here, we use a combination of two-dimensional electronic spectroscopy, femtosecond stimulated Raman spectroscopy, and quantum chemistry computations to compare the photophysics of two PDI dimers. The dimer with 1,7-bis(pyrrolidin-1′-yl) substituents (5PDI2) undergoes ultrafast SB-CS from a photoexcited mixed state, while the dimer with bis-1,7-(3′,5′-di-t-butylphenoxy) substituents (PPDI2) rapidly forms an EX state. Examination of their quantum beating features reveals that SB-CS in 5PDI2 is driven by the collective vibronic coupling of two or more excited-state vibrations. In contrast, we observe signatures of low-frequency vibrational coherence transfer during EX formation by PPDI2, which aligns with several previous studies. We conclude that key electronic and structural differences between 5PDI2 and PPDI2 determine their markedly different photophysics.

Chemistry↗

DOE OSTI2025

Tunable phase-change metasurfaces coupled with mid-infrared molecular vibrations

Chiral optical metasurfaces have emerged as a promising platform in coupling with molecular vibrational fingerprints through the enhanced light-matter interaction under different circularly polarized light illumination. Here, this work reports the mode coupling between the mid-infrared phonon vibrations of polymethyl methacrylate (PMMA) molecules and the thermally tunable chiral metasurfaces based on the phase-change material Ge₂Sb₂Te₅ (GST-225). Phase-change chiral metasurfaces with high circular dichroism (CD) in absorption and tunable plasmonic resonance in the frequency range of 48–56 THz are demonstrated, which covers the phonon vibrational frequency of PMMA molecules at 52 THz. The mode splitting features are observed in the absorption and CD spectra when the metasurface resonance is tuned across the phonon vibrational frequency of PMMA molecules during the phase transition of GST-225. The underlying mechanism of molecule-metasurface coupling is further revealed by studying the electric field and power loss density distributions of the phonon–plasmon coupled modes under both left-handed and right-handed circularly polarized (LCP and RCP) light. The demonstrated results show the potential of dynamically tunable chiral metasurfaces for the applications in label-free molecular sensing, biomedical diagnostics, thermal imaging, and mid-infrared photonics.

Tang, Haotian [Missouri Univ. of Science and Techn↗

DOE OSTI2025

Simultaneous imaging of vibrational, rotational, and electronic wave-packet dynamics in a triatomic molecule

Light-induced molecular dynamics often involve the excitation of several electronic, vibrational, and rotational states. Since the ensuing electronic and nuclear motion determines the pathways and outcomes of photoinduced reactions, our ability to monitor and understand these dynamics is crucial for molecular physics, physical chemistry, and photobiology. However, characterizing this complex motion represents a significant challenge when different degrees of freedom are strongly coupled. In this Letter, we demonstrate how the interplay between vibrational, rotational, and electronic degrees of freedom governs the evolution of molecular wave packets in the low-lying states of strong-field-ionized sulfur dioxide. Using time-resolved Coulomb explosion imaging (CEI) and quantum mechanical wave packet simulations, we directly map the bending vibrations of the molecule, show how the vibrational wave packet is influenced by molecular alignment, and elucidate the consequences of nuclear motion for the coupling between the two lowest electronic states of the cation. Furthermore, our results demonstrate that multicoincident CEI can be an efficient experimental tool for characterizing coupled electronic and nuclear motion in polyatomic molecules.

Atomic & molecular processes in external fields↗

DOE OSTI2024

Vibrational Cooper minima used to verify the dissociation pathway induced by a short intense laser pulse

Vibrational Cooper minima due to weak dipole coupling were previously observed in strong-field dissociation of H 2⁡ + as minima in the kinetic-energy-release (KER) spectrum [McKenna et al., Phys. Rev. Lett. 103, 103006 (2009)]. We demonstrate in two independent experiments that these vibrational Cooper minima occur more generally and can be used as “fingerprints” to identify the final electronic state in the dissociation pathway. In the first experiment, we show the wavelength dependence of the vibrational Cooper minima observed in the KER spectrum of O 2⁢ + dissociation induced by 396- and 264-nm photons. These minima appear at the locations predicted by our first-order perturbation-theory calculations. In the second experiment, a delay-dependent KER spectrum is obtained from O 2 using an ionizing pump and a dissociating probe, then Fourier-transformed to generate a spin-rotation quantum beat spectrum of O 2 ⁢+ . As a result, this spectrum shows vibrational Cooper minima at the expected locations, confirming their presence in another observable. In this case, these minima are used to identify the dissociation pathway.

Molecular dissociation↗

DOE OSTI2024

VTS Dynamic Model and Experimental Validation for Vibration Suppression

High Q-factor superconducting radio-frequency (SRF) cavities are extremely sensitive to mechanical vibrations, which can cause an uncontrolled shift of the electromagnetic resonance frequency, with detrimental effects on the cavity performance. To avoid this phenomenon (i.e. microphonics) the dynamic behavior of the assembly must be studied, to design vibration suppression systems. In this paper, the numerical model of the Vertical Test Stand (VTS) insert adopted at the Fermi National Accelerator Laboratory for cold tests was studied, in the framework of the experimental characterization of Dark SRF cavities conducted by the SQMS (Superconducting Quantum Materials and Systems) center. Due to the complexity of the assembly, experimental activity is of utmost importance to validate the model. Thus, vibration testing was performed on the actual system, and a good correlation between numerical and experimental results was found. Additionally, two different setups were compared, with and without implementing a preliminary passive vibration suppression system, to assess its effectiveness in reducing the microphonics phenomenon. The obtained results allowed for the design of an improved isolation system, which will be the subject of future experimental testing.

43 PARTICLE ACCELERATORS↗

DOE OSTI2026

Pareto-optimal target definition for multi-axis random vibration testing

In random vibration testing with multiple control channels, existing control laws require specification of a complete spectral density matrix at each control frequency. Spectral density matrices include autospectral densities on the diagonal and cross-spectral densities on the off-diagonal. In practice, the off-diagonal terms are often unknown, and recent vibration testing research has focused on fixing the diagonal and specifying the off-diagonal to minimize the required control energy, subject to a constraint that the target matrix is positive semidefinite. This paper shows that, even with a fixed diagonal, off-diagonal terms strongly affect control residuals. This overlooked effect occurs in both square and rectangular systems. By jointly considering input energy and control residuals, open-loop inputs are derived directly from the diagonal without specifying the off-diagonal terms. Vibration targets that can be used in closed-loop control are then derived using the optimal inputs, with positive semidefinite constraints applied during the derivation. The result is a set of Pareto-optimal control solutions. For each solution in the set, any other possible solution produces greater control error, greater input energy, or both. A balanced solution is selected automatically, though others can be chosen based on test needs. Simulations and experiments show that the proposed method outperforms state-of-the-art energy-minimizing approaches, achieving significant reductions in both control error and input energy.

Autospectral density↗

DOE OSTI2026

Effect of fiber sizing and glass fiber laminate hybridization on vibration damping and mechanical properties of banana fiber reinforced polypropylene composites

Modern automotive applications demand lightweight, multifunctional materials to reach mileage goals and natural fiber reinforced composites (NFRCs) are one of the classes of materials proposed as a solution. NFRCs exhibit good vibration damping properties and have low density, but are often limited by processing challenges, poor-fiber matrix compatibility and variable performance. Herein, we investigate non-woven wet-lay of comingled banana fiber (BF), recycled glass fiber (rGF), and polypropylene (PP) fibers to in situ sizing and preparation of composite feedstocks for compression molding. BF and rGF hybrids were prepared by stacking rGF layers during compression molding to produce composites with various fiber ratios. The effect of fiber content, in-situ sizing and ratio of BF to rGF on tensile, flexural and vibration damping performance are investigated. Key results are the significant increase in tensile strength by in situ sizing (40 % sized at 60 wt% BF) and in flexural modulus (+58 % sized at 60 wt% BF) and flexural strength (+41 % sized 60 wt% BF) compared to the unsized equivalent. For BF-rGF hybrid composites with40 wt% total fiber content, flexural strength and modulus were improved by 51 % and 231 % respectively for a 1:1 ratio BF:rGF compared to BF reinforced system. Lastly, identifying the cross-over point where damping and stiffness are optimized for a hybrid composite. These findings demonstrate that these composites can be used as alternative to synthetic fiber or mineral filled composites in automotive applications, particularly where weight reduction, vibration damping and stiffness are desired.

Banana fiber↗

DOE OSTI2024

Vibrational Fermi Resonance in Atomically Thin Black Phosphorus

Fermi resonance is a phenomenon involving the hybridization of two coincidentally quasi-degenerate states that is observed in the vibrational or electronic spectra of molecules. Despite numerous examples in molecular systems, vibrational Fermi resonances in dispersive semiconducting systems remain largely unexplored due to the rarity of occurrence. Here we report a vibrational Fermi resonance in atomically thin black phosphorus. The Fermi resonance arises via anharmonic mixing of a fundamental Raman mode and a Davydov component of an infrared mode, leading to a doublet with mixed character. The extent of Fermi coupling can be modulated by the application of external biaxial strain. The consequences of Fermi hybridization are revealed by electronic resonance effects in the thickness-dependent and excitation-wavelength-dependent Raman spectrum, which is predicted by ab initio hybrid functional simulations including excitonic interactions. This work reveals new insight into electron–phonon coupling in black phosphorus and demonstrates a novel method for modulating Fermi resonances in 2D semiconductors.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2025

Vibration-Damping Properties of 3D-Printed Auxetic Structures

Two-photon polymerization is a recently developed technique that is used to print millimeter-size cellular structures with micrometer resolution. The two-photon polymerization process discussed in this paper is used to build structures to stabilize direct-drive targets that are imploded at cryogenic temperatures. These targets are supported by a very thin stalk (10 to 18 µm diameter) that can be broken (or dislodged) by vibrations that occur when the target is transported or when the cryogenic shroud is removed. And any vibration at the moment of implosion affects how precisely the target is aligned to the focus of the laser beams. Finally, this study investigates the mechanical properties of different millimeter-sized cellular auxetic structures (~0.2 g/cm 3 ) at room and cryogenic temperatures (20°C and −140°C) and how well the most promising structure dampens vibrations at room temperature.

auxetic structures↗

DOE OSTI2024

Spatially Resolved Near Field Spectroscopy of Vibrational Polaritons at the Small N Limit

Vibrational polaritons, which have been primarily studied in Fabry–Pérot cavities with a large number of molecules (N ~ 10 6 –10 10 ) coupled to the resonator mode, exhibit various experimentally observed effects on chemical reactions. However, the exact mechanism is elusively understood from the theoretical side, as the large number of molecules involved in an experimental strong coupling condition cannot be represented completely in simulations. This discrepancy between theory and experiment arises from computational descriptions of polariton systems typically being limited to only a few molecules, thus failing to represent the experimental conditions adequately. To address this mismatch, we used surface phonon polariton (SPhP) resonators as an alternative platform for vibrational strong coupling. SPhPs exhibit strong electromagnetic confinement on the surface and thus allow for coupling to a small number of molecules. As a result, this platform can enhance nonlinearity and slow down relaxation to the dark modes. In this study, we fabricated a pillar-shaped quartz resonator and then coated it with a thin layer of cobalt phthalocyanine (CoPc). By employing scattering-type scanning near-field optical microscopy (s-SNOM), we spatially investigated the dependency of vibrational strong coupling on the spatially varying electromagnetic field strength and demonstrated strong coupling with 38,000 molecules only–reaching to the small N limit. Through s-SNOM analysis, we found that strong coupling was observed primarily on the edge of the quartz pillar and the apex of the s-SNOM tip, where the maximum field enhancement occurs. In contrast, a weak resonance signal and lack of coupling were observed closer to the center of the pillar. This work demonstrates the importance of spatially resolved polariton systems in nanophotonic platforms and lays a foundation to explore polariton chemistry and chemical dynamics at the small N limit–one step closer to reconcile with high-level quantum calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Vibration Fixture Design and Testing for Rigid - Y Cable Mount on MMRTG F4

INL is responsible for the fueling and testing of Radioisotope Thermoelectric Generators for NASA space missions. For the upcoming NASA mission "DRAGONFLY," INL is tasked with fueling and testing the Multi-Mission Radioisotope Thermoelectric Generator F4 (MMRTG F4). This involves conducting various tests, such as vibration testing and mass properties testing. For these tests, an interface is required between the MMRTG and the testing equipment, provided by cables mounted on a legacy bracket. Due to design changes in the cooling lines, a new cable – the Rigid Y cable – is to be used. The test described in this poster was to verify if the Rigid Y cable would survive the vibration tests. The results will determine the procedure for conducting the vibration tests on the MMRTG F4.

42 - ENGINEERING↗

DOE OSTI2025

Observation of Extraordinary Vibration Scatterings Induced by Strong Anharmonicity in Lead‐Free Halide Double Perovskites

Abstract Lead‐free halide double perovskites provide a promising solution for the long‐standing issues of lead‐containing halide perovskites, i.e., the toxicity of Pb and the low stability under ambient conditions and high‐intensity illumination. Their light‐to‐electricity or thermal‐to‐electricity conversion is strongly determined by the dynamics of the corresponding lattice vibrations. Here, the measurement of lattice dynamics is presented in a prototypical lead‐free halide double perovskite(Cs 2 NaInCl 6 ). The quantitative measurements and first‐principles calculations show that the scatterings among lattice vibrations at room temperature are at the timescale of ≈1 ps, which stems from the extraordinarily strong anharmonicity in Cs 2 NaInCl 6 . Further the degree of anharmonicity of each type of atom is quantitatively characterized in the Cs 2 NaInCl 6 single crystal, which stems from the interatomic forces, and demonstrate that this strong anharmonicity is synergistically contributed by the bond hierarchy, the tilting of the NaCl 6 and InCl 6 octahedral units, and the rattling of Cs + ions. Consequently, the crystalline Cs 2 NaInCl 6 possesses an ultralow thermal conductivity of ≈0.43 W mK −1 at room temperature, and a weak temperature dependence ofT −0.41 . These findings uncovered the underlying mechanisms behind the dynamics of lattice vibrations in double perovskites, which can largely benefit the design of optoelectronics and thermoelectrics based on halide double perovskites.

Chemistry↗

DOE OSTI2024

Effect of XC functionals and dispersion corrections on the DFT‐computed structural and vibrational properties of SrCl 2 –NaCl and ZrF 4 –LiF

Density functional theory (DFT) calculations were performed to examine the impact of exchange–correlation (XC) functionals and van der Waals corrections (specifically the D3 method) on the structural and vibrational properties of the SrCl 2 –NaCl and ZrF 4 –LiF salt systems. Multiple XC functionals, including the local density approximation (LDA), the generalized gradient approximation using the Perdew–Burke–Ernzerhof (PBE) model, and its modified form suitable for solids (PBEsol), the dispersion-corrected PBE-D3 and PBEsol-D3, were considered. Of these functionals, LDA was found to exhibit the highest degree of error, while PBEsol and PBE-D3 displayed the least error. Underestimated lattice parameters compared with experimental values were observed to result in higher force constants, leading to an overprediction of vibrational frequencies. Conversely, an overestimation of lattice parameters was associated with lower vibrational frequencies. The methodology presented in this study yielded results that are in good agreement with experiment, irrespective of the method (finite differences vs. density functional perturbation theory) employed for calculating infrared and Raman spectra. It was further demonstrated that for alkali halides with weak Raman scattering, utilizing a supercell constructed from primitive cells better predicts Raman features than does the use of conventional cells.

Raman↗

DOE OSTI2024

Chatter detection in simulated machining data: a simple refined approach to vibration data

Vibration monitoring is a critical aspect of assessing the health and performance of machinery and industrial processes. This study explores the application of machine learning techniques, specifically the Random Forest (RF) classification model, to predict and classify chatter—a detrimental self-excited vibration phenomenon—during machining operations. While sophisticated methods have been employed to address chatter, this research investigates the efficacy of a novel approach to an RF model. The study leverages simulated vibration data, bypassing resource-intensive real-world data collection, to develop a versatile chatter detection model applicable across diverse machining configurations. The feature extraction process combines time-series features and Fast Fourier Transform (FFT) data features, streamlining the model while addressing challenges posed by feature selection. By focusing on the RF model’s simplicity and efficiency, this research advances chatter detection techniques, offering a practical tool with improved generalizability, computational efficiency, and ease of interpretation. The study demonstrates that innovation can reside in simplicity, opening avenues for wider applicability and accelerated progress in the machining industry.

42 ENGINEERING↗

DOE OSTI2026

Phase diagram of magnetic shape memory alloy Ni 50 Mn $50–x$ In $x$ , 0 < $x$ , 25 from first principles, via spin cluster expansion and phonon vibrational entropies

The metamagnetic shape memory Heusler alloy Ni 50 Mn $50–x$ In $x$ exhibits a rich phase diagram featuring competing magnetic states, coupled magnetic–structural phase transitions, and strong compositional sensitivity. Existing first-principles approaches struggletocapturetheintertwinedchemical, magnetic, andvibrationaleffectsinthesealloys, necessitating a more integrated modeling framework. We develop a spin cluster expansion (spin-CE) framework augmented by a quasi-harmonic phonon model to capture both configurational (chemical and magnetic) and vibrational contributions to the free energy of Ni 50 Mn $50–x$ In $x$ over the full compositional range 0 ≤ x ≤25. The spin-CE includes both chemical clusters and composition-dependent Ising spin interactions, with parameters fit to a first-principles density functional theory (DFT) dataset. Using this approach, we predict the complete magnetostructural phase diagram and transformation temperatures of Ni 50 Mn $50–x$ In $x$ across the composition space. We find that vibrational entropy alone is insufficient to reproduce the martensitic transformation in the magnetic shape memory alloy regime, highlighting the essential role of magnetism. Incorporating both magnetic and vibrational contributions allows us to reproduce all experimentally known phases, including the disappearance of the stable martensite phase at a critical In concentration and the Curie temperature of the austenite phase. The method also captures the transition with increasing In in martensite from antiferromagnetic to ferromagnetic order and predicts re-entrant ferromagnetism, though the latter occurs at higher In content than reported experimentally. We discuss possible sources of this discrepancy and highlight the broader applicability of the method to other magnetostructurally complex materials, where it may offer mechanistic insight and predictive design capabilities.

Cluster expansion↗

DOE OSTI2024

Angle-resolved polarized Raman study of layered b-As x P x-1 alloys: Identification of As-P vibrational modes

In this study, the polarization-resolved Raman spectra of b-As x P x-1 flakes with varying arsenic concentration (x = 0, 0.4, and 0.8) are systematically investigated. A clear polarization dependence is observed in the Raman intensity of all the P-P, As-P, and As-As modes and confirmed by the first-principles calculations. The observed angle-dependence can be related to the structure of the Raman tensors of each peak. In particular, the Raman intensities corresponding to As-P vibration modes are studied in detail. The out of plane As-P mode ($A$$^{1}_{g}$) is clearly identified, but the butterfly-shaped behavior observed in the polar plot around 350 cm -1 is interpreted as the combination of the two in-plane vibrations, one along the armchair and the other along the zigzag direction. This work allows unambiguous assignment of the $A$$^{1}_{g}$, B 2g , and $A$$^{2}_{g}$ modes of the As-P vibrational modes and the importance of the consideration of the superposition of the in-plane B 2g and $A$$^{2}_{g}$ modes. Such study can be utilized to further characterize the anisotropic structural properties and analyze the local distribution of the As and P in b-As x P x-1 alloys which will play key roles in electronic and optical properties. Furthermore, this methodology can be further extended to alloyed two-dimensional material systems with in-plane anisotropy in general.

2D materials↗

DOE OSTI2026

Estimation of post-burst vibration-induced fuel dispersal thresholds following LOCA-simulant testing

The nuclear industry intends to increase burnup past the regulatory limit of 62 GWd/MTU, and to be successful, the dispersal behavior of fragmented high-burnup fuel during loss-of-coolant accidents must be better understood. Part of this behavior is fuel fragmentation, relocation, and dispersal. This work reports on testing concerning the dispersal of fuel from rods following burst and pressure blowdown through the burst. The Fuel Relocation Induced by Accident Recovery (FRIAR) system was used to examine surrogate material and pre-burst cladding specimens to evaluate the effects of vibrational loading, mixture composition, and burst size on post-burst dispersal. Vibrational loading resulted in maximum dispersal around 15 Hz when the loading was performed with peak-to-peak oscillation amplitudes at 0.5 and 1 mm. Here, under this aggressive vibrational loading, dispersal was found to become significant as burst widths increased to approximately 5 mm and larger. However, below 4 mm widths, little material dispersed out of the opening, even at 1 mm amplitudes and for more dispersive mixtures (smaller average fragments). At and above 7 mm widths, dispersal was rapid for all mixtures. Finally, dispersal in the threshold region (4–5 mm wide bursts) strongly depended on the mixture. For mixtures with large fragments, dispersal was minimized to a few fragments, as the large fragments proved to be effective at minimizing dispersal. Conversely, mixtures with smaller fragments showed increased dispersal in this region.

Burst geometry↗

DOE OSTI2026

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules

Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the probe is responding to the local electric field or other types of intermolecular interactions, inhibiting interpretation of the frequency and effectiveness as probes. This is especially true for molecules whose vibrational frequencies blueshift instead of the more typical redshift in hydrogen bonding configurations. In this work, we computationally investigate the causes of redshifting versus blueshifting over a range of vibrational reporters. First, we apply adiabatic energy decomposition analysis to a paradigmatic set of probes, finding that redshifting only occurs when electrostatic interactions are strong enough to overcome the dominant and large blueshifting contribution of Pauli repulsion. Furthermore, we demonstrate that field inhomogeneity can further shift the frequency of many probes substantially to either reinforce or counteract the shift expected from a homogeneous field. We find that redshifting is reinforced by electric field inhomogeneity, otherwise field inhomogeneity further weakens the electrostatic contribution relative to Pauli repulsion, leading to blueshifting. Further calculations indicate that the probe's response to field inhomogeneity can be understood by considering the mass of the atoms involved in the stretching mode and sign of the electric field. In explaining the interplay of different intermolecular interactions and field inhomogeneity for many probes, our results should enable the use and interpretation of spectroscopic probes and their connection to electric fields in more complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗