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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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Kramers nodal line in the charge density wave state of YTe 3 and the influence of twin domains

Recent studies have focused on the relationship between charge density wave (CDW) collective electronic ground states and nontrivial topological states. YTe 3 , a nonmagnetic quasi-two-dimensional chalcogenide, has been reported to exhibit a CDW state below 334 K. Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), we establish that YTe 3 is a CDW-induced Kramers nodal line (KNL) metal, a recently proposed topological state of matter. Scanning tunneling microscopy and low energy electron diffraction reveal two orthogonal domains, each with a unidirectional CDW and a similar wave vector (𝐪 CDW ). When the influence of twin domains is considered, the effective band structure (EBS) computations that utilize DFT-calculated bands using a noncentrosymmetric structure determined by x-ray crystallography, show excellent agreement with ARPES. The noncentrosymmetry of YTe 3 is established by Raman spectroscopy. The Fermi surface and ARPES intensity plots show weak shadow bands displaced by 𝐪 CDW from the main bands. Furthermore, these are linked to CDW modulation, as the EBS calculation confirms. Bilayer split main and shadow bands suggest the existence of crossings, according to theory and experiment. DFT bands, including spin-orbit coupling, indicate existence of a KNL along the Σ direction from multiple crossings of bands dispersing perpendicular to it. Additionally, doubly degenerate bands are only found along the KNL at all energies, with some bands dispersing through the Fermi level.

Angle-resolved photoemission spectroscopy↗
DOE OSTI2026

The quantum evolutions of the diffractive transverse-momentum dependent gluon distribution

Using the Colour Glass Condensate description of electron-nucleus collisions at high energy, we study the diffractive production of a pair of jets with transverse momenta much larger than the nuclear saturation momentum Q s . At leading order in the QCD coupling, the di-jet cross-section exhibits transverse-momentum dependent (TMD) factorisation, with a gluon diffractive TMD distribution (DTMD) which is controlled by gluon saturation and describes the transverse-momentum imbalance between the produced jets. The next-to-leading corrections generate the various quantum evolutions of the diffractive gluon distribution. We focus on the Collins-Soper-Sterman (CSS) evolution which describes the change in the gluon DTMD when increasing the “hard scale” (the typical transverse momentum of the di-jets). We consider two different representations for this equation, one in transverse-momentum space, the other one in transverse-coordinate space. They are not fully equivalent with each other (despite being related by a Fourier transform) because of the respective boundary conditions. These conditions encode the essential physics of gluon saturation together with the effects of two other types of quantum evolution: the BK/JIMWLK evolution over the rapidity gap (“inside the Pomeron”) and the DGLAP evolution outside the rapidity gap (“within the diffractive system”). We demonstrate that, due to gluon saturation, one can compute both the boundary conditions and the CSS solutions mostly from first principles, without the need for a non-perturbative Sudakov. We numerically find a good agreement between the CSS solutions in the two aforementioned representations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

In-situ sensor monitoring of multi-class gas porosity formation in laser powder bed fusion using convolutional neural network

In-situ monitoring of defect formation remains a significant challenge in the laser powder bed fusion (LPBF) process. Recent advances have enabled real-time defect detection with machine learning and in-situ sensing technologies; however, most studies focus on binary classification of keyhole pores, limiting nuanced multi-class pore differentiation and formation mechanisms. This work introduces a multi-class pore detection framework (no pore, small pores < 15 µm, and large pores > 15 µm) by leveraging photodiode sensor data alongside high-fidelity synchrotron X-ray imaging. The 15 µm threshold is selected to distinguish between two fundamentally different defect mechanisms, following the physical size-mechanism boundary established by prior high-resolution synchrotron X-ray characterization of Al6061 LPBF. Distinguishing these classes is critical because large keyhole pores are structurally detrimental, whereas small gas pores are often benign, requiring different process control strategies. Thermal emission monitoring data collected simultaneously with high-speed X-ray imaging at the Stanford Synchrotron Radiation Lightsource (SSRL), are correlated with subsurface melt pool dynamics to establish ground truth. Continuous Wavelet Transform (CWT) with optimized parameters converts the photodiode time-series signals into time–frequency images, facilitating feature extraction. Convolutional Neural Networks (CNN) are then applied for real-time multi-class pore classification in an average inference time of 1 ms per signal window. It achieves 79% accuracy and an Area Under the Receiver Operating Characteristic curve (AUC ROC) score of 0.89 with five-fold cross-validation. The results demonstrate that coupling CWT-based feature engineering with CNN architecture enables reliable multi-class pore detection in Al6061 builds using affordable in-situ sensors. This approach advances scalable and affordable quality assurance in additive manufacturing by moving beyond binary defect detection toward more nuanced classification of porosity mechanisms with in-situ sensors and machine learning.

Laser powder bed fusion, Multi-class pores, In-sit↗
DOE OSTI2026

Fluorinated ionic liquids as gas chromatographic stationary phases for the separation of volatile per- and polyfluoroalkyl substances

Background Here, the production of fluorinated organic compounds in the manufacturing, semiconductor, and pharmaceutical industries has increased exponentially over the past decade. This rapid growth has created an urgent need for efficient chromatographic platforms capable of selectively separating these compounds from complex mixtures, not only to support industrial quality control and waste management practices, but also to enable reliable environmental monitoring of volatile fluorinated contaminants. Conventional GC stationary phases lack the fluorophilic interactions needed for highly fluorinated analytes. Consequently, there is a clear demand for specialized stationary phases designed to improve chromatographic retention and selectivity for these compounds. Results Three stationary phases composed of fluorinated ionic liquids (ILs) with varied extent of fluorination were prepared to study fluorophilic interactions with fluorinated/non-fluorinated probe molecules by gas chromatography (GC). IL stationary phases featuring linear and branched perfluoroalkyl moieties, as well as a branched alkyl moiety, were systematically investigated. Chromatographic performance was examined using fluorinated compounds and their hydrocarbon analogs, including CF 3 -substituted aromatics, aliphatic alcohols, fluorotelomer alcohols (FTOHs), and perfluoroalkenes. Measurements on 5 m and 20 m columns revealed that the IL possessing branched alkyl provided stronger dispersive and hydrogen bonding interactions toward non-fluorinated aromatic and long-chain alcohols, whereas the fluorinated ILs enhanced retention of highly fluorinated FTOHs and perfluorodecene. Comprehensive two-dimensional GC (GC × GC), using a nonpolar primary column coupled with secondary columns featuring cross-bonded poly(trifluoropropylmethyl siloxane) (Rtx-200 ms), the branched fluorinated IL, or the branched non-fluorinated IL, highlighted complementary selectivity with the branched fluorinated IL providing the strongest interactions with fluorinated analytes. Significance These results demonstrate that fluorinated IL stationary phases are promising alternatives to conventional polysiloxane stationary phases for improving the separation of per- and polyfluoroalkyl substances and related fluorinated compounds. By correlating IL structure with fluorophilic interactions, this work establishes design principles for GC stationary phases that enable enhanced selectivity for highly fluorinated analytes while maintaining complementary interactions with non-fluorinated compounds.

Comprehensive two-dimensional GC↗
DOE OSTI2024

Constraints on anomalous Higgs boson couplings from its production and decay using the WW channel in proton–proton collisions at $\sqrt{s} = 13~\text {TeV}$

A study of the anomalous couplings of the Higgs boson to vector bosons, including ${\textit{CP}}$-violation effects, has been conducted using its production and decay in the WW channel. This analysis is performed on proton–proton collision data collected with the CMS detector at the CERN LHC during 2016–2018 at a center-of-mass energy of 13 TeV, and corresponds to an integrated luminosity of 138$\,\text {fb}^{-1}$. The different-flavor dilepton $({\textrm{e}} {{\upmu }})$ final state is analyzed, with dedicated categories targeting gluon fusion, electroweak vector boson fusion, and associated production with a W or Z boson. Kinematic information from associated jets is combined using matrix element techniques to increase the sensitivity to anomalous effects at the production vertex. A simultaneous measurement of four Higgs boson couplings to electroweak vector bosons is performed in the framework of a standard model effective field theory. All measurements are consistent with the expectations for the standard model Higgs boson and constraints are set on the fractional contribution of the anomalous couplings to the Higgs boson production cross section.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Molecular Dynamics Simulation and Theoretical Analysis of Structural Relaxation, Bond Exchange Dynamics, and Glass Transition in Vitrimers

Vitrimers are a class of polymer networks featuring dynamic covalent cross-links that can undergo associative bond exchange. There has been recent interest in these materials due to their promise as recyclable thermosets or self-healing polymers because of the ability of vitrimer networks to rearrange at the molecular level and undergo macroscopic flow. However, the practical use of these materials often occurs in the supercooled regime or glassy state, where the implications of dynamic bonds are complicated by the interplay between slow activated segmental dynamics, cross-link (i.e., bond-exchange) kinetics, and ultimately material properties. Here, in this paper, we combine coarse-grained molecular dynamics simulation and microscopic statistical mechanical theory to understand how cross-linking kinetics affect material dynamics and how this couples to segmental relaxation of the polymeric network strands across a spectrum of length and time scales, especially in the supercooled regime. We characterize the Kuhn segmental alpha relaxation time and bond exchange time for vitrimer systems across various cross-link densities, temperatures, and bond exchange rates. Simulation and theory both exhibit a bending-up behavior for bond exchange time upon cooling, suggesting a coupling between bond exchange dynamics and segmental relaxation that intensifies with faster bond exchange kinetics. We also found bond exchange dynamics have an impact on Kuhn segment alpha relaxation time, which is most significant at higher cross-link densities. Both these effects are most prominent when the bond exchange time is similar to the Kuhn segment alpha relaxation time, and the resulting coupling of these two relaxation processes is tied to both the probability of a free end to find a bonded pair and the time scale of the constraints imposed by the dynamic cross-links. This relationship is reflected by a cross-link dependence of a theoretical parameter which represents the quantitative degree of coupling between bond exchange and segmental dynamics. Overall, the combination of simulation and theory clarifies the intricate interaction between bond kinetics and segmental relaxation and demonstrates the ability to provide molecular-level insights into vitrimer dynamics over a wide temperature range.

dynamic relaxation↗
DOE OSTI2025

A fully ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 system

A ro-vibrationally resolved corona model for the molecular hydrogen Fulcher-𝛼 transition based on the Yacora solver is introduced. The model couples 1365 ro-vibrational levels of the 𝑋 1 ⁢𝛴$^+_𝑔$, 𝑑 3⁢ 𝛱 𝑢 and 𝑎 3 ⁢𝛴$^+_𝑔$ states via electron impact excitation from the ground state into the 𝑑 3⁢ 𝛱 𝑢 state and subsequent spontaneous emission into the 𝑎 3 ⁢𝛴$+_𝑔$ state. For the process of electron impact excitation a set of 45260 fully ro-vibrationally resolved cross sections calculated with the molecular convergent close-coupling (MCCC) method in the adiabatic-nuclei formulation is applied. The MCCC cross sections are compared with results of a scaling method used in other works, demonstrating the need for dedicated ro-vibrationally resolved cross sections. By post-processing the model output, entire Fulcher spectra can be simulated. These spectra are benchmarked with measurements from an inductively coupled plasma discharge at a pressure between 1.1–10 Pa and a RF power of 700 W. The model results agree very well with the experiment both in relative shape and in absolute value. A non-ro-vibrationally resolved, purely electronically resolved collisional radiative model for molecular hydrogen (including further states and reaction channels) is applied to investigate the validity of the corona approximation for the benchmark plasmas and the relevance of possible process extensions of the corona model. Furthermore, the influence of collisional quenching, autoionization and predissociation is discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2026

Magnon-magnon coupling in an all-oxide insulator garnet Y 3 ⁢Fe 5 ⁢O 12 /Tm 3 ⁢Fe 5⁢ O 12 heterostructure

Hybrid magnonic systems have recently attracted significant attention due to their intriguing physics and potential applications in coherent information processing. In this regard, we have investigated magnon-magnon coupling in the all-oxide insulator garnet Y 3⁢ Fe 5⁢ O 12 (YIG)/Tm 3 ⁢Fe 5 ⁢O 12 (TmIG) heterostructure. The presence of an avoided mode crossing region between the ferromagnetic resonance modes of YIG and TmIG indicates interfacial exchange coupling. This all-insulator system enables interfacial coupling via magnon-magnon interactions. The mode crossing occurs at 𝑓 𝑐 = 6.88 GHz, corresponding to the minimal resonance separation between the two hybrid modes. The coupling strength is determined to be 78 MHz (or 2.8 mT), providing clear evidence of magnon-magnon coupling between the two Kittel modes in the YIG/TmIG insulator system at 200 K. As a result, these findings pave the way for engineering magnonic band structures, tunable coherent magnonic interactions, and nonreciprocal spin transport, which are crucial for advancing ultralow-power magnonic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

How threshold effects in spectroscopic factors influence heavy-ion knockout reactions

A two-decade-old puzzle in heavy-ion one-nucleon knockout reactions is the strong correlation between the reduction factor R S = σ exp /σ t h and the Fermi surface asymmetry ΔS. Theoretical cross sections typically rely on spectroscopic factors (SFs) from shell model (SM) calculations, which neglect continuum coupling effects. Here, we employ the Gamow shell model (GSM), which explicitly incorporates continuum coupling, to compute SFs for p-shell nuclei and predict corresponding theoretical cross sections. Systematic calculations demonstrate that using GSM-derived SFs substantially reduces discrepancies between theoretical and experimental results. This improvement is particularly significant for deeply bound nucleon knockout in nuclei near the dripline, where traditional SM-based calculations fall short. As a result, using GSM SFs, the ratio R s exhibits no pronounced dependence on ΔS. Furthermore, both the ratio of GSM SFs to SM SFs and their corresponding reaction cross sections ratios exhibit a strong ΔS dependence. We have also compared GSM SFs and cross sections with those from the no-core shell model calculations, giving a similar pronounced sensitivity to ΔS. Detailed analysis attributes these correlations to threshold effects for SFs in weakly bound systems. Overall, incorporating continuum coupling via GSM enhances the reliability of SF predictions for exotic, weakly bound nuclei and provides key insights toward resolving the enduring puzzle in heavy-ion knockout reactions from a nuclear structure perspective.

Gamow shell model↗
DOE OSTI2025

Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics

NMR is usually performed at magnetic fields of 1 T and above to obtain sufficient sensitivity and spectral dispersion to identify chemicals based on chemical shifts and J couplings. At lower fields, the advent of hyperpolarization technologies and sensitive detectors can address sensitivity concerns. However, it remains disputed whether spectral signatures at zero and ultra-low fields are sufficient for chemical identification. Here, we report an all–electron DFT-based batch calculation of J-coupling constants, which are used to generate J coupling NMR spectra at zero field and 6.5 mT for over 200 small molecules. In the developed computational tool chain, we first used the all-electron FHI-aims code to calculate the molecular J couplings and chemical shifts. We then fed the calculated NMR parameters into the NMR simulation package SPINACH to simulate both heteronuclear J coupling spectra at zero-field, and homonuclear J coupling spectra as spin-lock induced crossing (SLIC) spectra at ultra-low field (6.5 mT). The resulting spectra demonstrate that zero and ultra-low field NMR spectra can represent unique identifiers of chemical structure for small molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Addressing genome scale design tradeoffs in Pseudomonas putida for bioconversion of an aromatic carbon source

Genome-scale metabolic models (GSMM) are commonly used to identify gene deletion sets that result in growth coupling and pairing product formation with substrate utilization and can improve strain performance beyond levels typically accessible using traditional strain engineering approaches. However, sustainable feedstocks pose a challenge due to incomplete high-resolution metabolic data for non-canonical carbon sources required to curate GSMM and identify implementable designs. Here we address a four-gene deletion design in the Pseudomonas putida KT2440 strain for the lignin-derived non-sugar carbon source, p-coumarate (p-CA), that proved challenging to implement. We examine the performance of the fully implemented design for p-coumarate to glutamine, a useful biomanufacturing intermediate. In this study glutamine is then converted to indigoidine, an alternative sustainable pigment and a model heterologous product that is commonly used to colorimetrically quantify glutamine concentration. Through proteomics, promoter-variation, and growth characterization of a fully implemented gene deletion design, we provide evidence that aromatic catabolism in the completed design is rate-limited by fumarase hydratase (FUM) enzyme activity in the citrate cycle and requires careful optimization of another fumarate hydratase protein (PP_0897) expression to achieve growth and production. A double sensitivity analysis also confirmed a strict requirement for fumarate hydratase activity in the strain where all genes in the growth coupling design have been implemented. Metabolic cross-feeding experiments were used to examine the impact of complete removal of the fumarase hydratase reaction and revealed an unanticipated nutrient requirement, suggesting additional functions for this enzyme. While a complete implementation of the design was achieved, this study highlights the challenge of completely inactivating metabolic reactions encoded by under-characterized proteins, especially in the context of multi-gene edits.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Electroweak scattering at the muon shot

It has long been recognized that the scattering of electroweak particles at very high energies is dominated by vector boson fusion, which probes the origin of electroweak symmetry breaking and offers a unique window into the ultraviolet regime of the Standard Model (SM). Previous studies assume SM-like couplings and rely on the effective W approximation (or electroweak parton distribution), whose validity is well established within the SM but not yet studied in the presence of anomalous Higgs couplings. In this work, we critically examine the electroweak production of two Higgs bosons in the presence of anomalous V V h and V V h h couplings. We compute the corresponding helicity amplitudes and compare the cross section results in the effective W approximation with the full fixed-order calculation. In particular, we identify two distinct classes of anomalous Higgs couplings, whose effects are not captured by vector boson fusion and effective W approximation. Such very-high-energy electroweak scatterings can be probed at the muon shot, a multi-TeV muon collider upon which we base our study, although similar considerations apply to other high-energy colliders. Published by the American Physical Society 2024

Han, Tao↗
DOE OSTI2024

The strong coupling constant: state of the art and the decade ahead

Theoretical predictions for particle production cross sections and decays at colliders rely heavily on perturbative Quantum Chromodynamics (QCD) calculations, expressed as an expansion in powers of the strong coupling constant α$_{S}$. The current O(1%)uncertainty of the QCD coupling evaluated at the reference Z boson mass, αS(mZ2)=0.1179±0.0009, is one of the limiting factors to more precisely describe multiple processes at current and future colliders. A reduction of this uncertainty is thus a prerequisite to perform precision tests of the Standard Model as well as searches for new physics. This report provides a comprehensive summary of the state-of-the-art, challenges, and prospects in the experimental and theoretical study of the strong coupling. The current αS(mZ2)world average is derived from a combination of seven categories of observables: (i) lattice QCD, (ii) hadronic τ decays, (iii) deep-inelastic scattering and parton distribution functions fits, (iv) electroweak boson decays, hadronic final-states in (v) e$^{+}$e$^{−}$, (vi) e–p, and (vii) p–p collisions, and (viii) quarkonia decays and masses. We review the current status of each of these seven αS(mZ2)extraction methods, discuss novel α$_{S}$ determinations, and examine the averaging method used to obtain the world-average value. Each of the methods discussed provides a ‘wish list’ of experimental and theoretical developments required in order to achieve the goal of a per-mille precision on αS(mZ2)within the next decade.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Integration of Online Cross-Section Generation Capability with Depletion and Transient Solvers in Griffin

Griffin is a Multiphysics Object-Oriented Simulation Environment (MOOSE)-based reactor multiphysics analysis application jointly developed by Argonne and Idaho National Laboratories under the DOENE Nuclear Energy Advanced Modeling and Simulation (NEAMS) program. In FY25, an online crosssection generation capability based on the Self-Shielding Application Programming Interface (SSAPI) was demonstrated for TRISO-fueled reactor problems under steady-state conditions. This fiscal year, that capability was extended to support depletion and transient multiphysics calculations, enabling high-fidelity analyses that generate self-shielded cross sections on the fly from the actual evolving composition and temperature states rather than from pre-tabulated libraries. For depletion, a two-way coupling was established in which SSAPI computes compact-averaged self-shielded cross sections that the depletion solver then uses to advance the Bateman equations, with the updated compositions returned to SSAPI at each step; the depletion module was refactored to support both library-based and SSAPI-based cross sections, and additional logic was added to track daughter isotopes and to exclude minor isotopes for efficiency. For transient analysis, the SSAPI multigroup library was extended with the kinetics data required for time-dependent calculations, the Improved Quasi-Static (IQS) scheme was coupled with SSAPI, and several supporting capabilities were implemented, including a self-shielding treatment that lets control rods and drums move within a self-shielded model, which had previously been impossible and had ruled out rod- and drum-movement transients with on-the-fly cross sections altogether, a new mixing scheme for delayed-neutron precursor decay constants, a checkpoint-based restart workflow, and performance improvements such as pointwise cross-section interpolation and the bypassing of unnecessary Dancoff factor calculations. The implemented capabilities were verified against Serpent Monte Carlo solutions. For depletion, a prismatic pin-cell problem based on a Next Generation Nuclear Plant (NGNP) Very High Temperature Reactor benchmark showed excellent agreement, with eigenvalue differences within 200 pcm over the entire burnup range (up to 140 MWD/kgU) and fission-product and actinide inventories agreeing to within 0.8% and 2.5%, respectively; a heat-pipe microreactor assembly problem with a much higher fuel loading confirmed the same behavior and quantified the bias introduced when the multigroup equivalence effect is neglected. For transient analysis, a pin-cell problem with a step reactivity insertion and temperature feedback reproduced the analytically expected asymptotic power and showed close agreement between the direct and IQS solutions, and a two-dimensional microreactor core problem with control-drum rotation exercised the new moving-drum self-shielding treatment and demonstrated successful coupling of the online crosssection generation with both the direct and IQS transient methods. The capability was further exercised on a full-core pebble-bed problem, in which Griffin was coupled with the System Analysis Module (SAM) to simulate load-following operation of the gPBR with the Doppler feedback resolved at the TRISO fuel kernel temperature. These developments in Griffin provide a convenient, high-fidelity approach to cross-section generation for advanced thermal reactors with geometrically complex and highly heterogeneous configurations, including TRISO-fueled prismatic and pebble-bed systems, and support steady-state, depletion, and transient multiphysics calculations. They also enable self-shielded cross sections to be evaluated directly at the actual coupled state of the system, thereby establishing a foundation for high-fidelity, fully coupled multiphysics analysis of advanced reactors

Park, H.↗
DOE OSTI2025

Search for single production of vector-like quarks decaying into W(ℓν)b in pp collisions at $\sqrt{s}=13$ TeV with the ATLAS detector

A search for single production of a vector-like quark Q, which could be either a singlet T, with charge $\frac{2}{3}$, or a Y from a (T, B, Y) triplet, with charge $-\frac{4}{3}$, is performed using data from proton-proton collisions at a centre-of-mass energy of 13 TeV. The data correspond to the full integrated luminosity of 140 fb −1 recorded with the ATLAS detector during Run 2 of the Large Hadron Collider. The analysis targets Q → Wb decays where the W boson decays leptonically. The data are found to be consistent with the expected Standard Model background, so upper limits are set on the cross-section times branching ratio, and on the coupling of the Q to the Standard Model sector for these two benchmark models. Effects of interference with the Standard Model background are taken into account. For the singlet T, the 95% confidence level limit on the coupling strength κ ranges between 0.22 and 0.52 for masses from 1150 to 2300 GeV. For the (T, B, Y) triplet, the limits on κ vary from 0.14 to 0.46 for masses from 1150 to 2600 GeV.

beyond Standard Model↗
DOE OSTI2026

Isolating solvent–solute hydrogen bonding interactions via 2D IR solvation shell spectroscopy

The solvation shell around a solute is a fundamental feature of liquid-phase solutions, determining the behavior and properties of both the solute and the overall solution. Direct experimental measurements of the solvation shell properties are challenging due to the strong signals generated from the bulk solvent, which overwhelm the small contribution of the solvation shell. Here, we use ultrafast two dimensional infrared (2D IR) spectroscopy and intermolecular cross-peaks to isolate the IR absorption spectrum of methanol molecules in the solvation shell surrounding the solute N-methylacetamide. We demonstrate that the intermolecular coupling between the solvent and solute vibrations is indirectly mediated by a low-frequency hydrogen-bonding mode, suggesting an important mechanism for anharmonic coupling induced by hydrogen bonds. From the relative frequency shifts and cross-peak anisotropy, we find that methanol molecules surrounding N-methylacetamide form stronger and distinctly oriented hydrogen bonds than those in the bulk solvent. Here, we also compare these results with the solvent spectra of the solute N,N-dimethylacetamide to investigate how solute structural changes alter the solvation shell and the contribution of N–H hydrogen bond donation. Our results are supported by molecular dynamics simulations, which provide detailed insights into the hydrogen-bonding distributions. Through these results, we demonstrate 2D solvation shell spectroscopy to be a valuable method for investigating solvation structures and dynamics without interference from the bulk solvent.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Search for 𝛾⁢𝐻 production and constraints on the Yukawa couplings of light quarks to the Higgs boson

A search for 𝛾⁢𝐻 production is performed with data from the CMS experiment at the LHC corresponding to an integrated luminosity of 138 fb −1 at a proton-proton center-of-mass collision energy of 13 TeV. The analysis focuses on the topology of a boosted Higgs boson recoiling against a high-energy photon. The final states of 𝐻 → $b\bar{b}$ and 𝐻 → 4⁢ℓ are analyzed. This study examines effective 𝐻⁡𝑍⁢𝛾 and 𝐻⁡𝛾⁢𝛾 anomalous couplings within the context of an effective field theory. In this approach, the production cross section is constrained to be 𝜎 𝛾⁢𝐻 < 16.4 fb at 95% confidence level (CL). Simultaneous constraints on four anomalous couplings involving 𝐻⁡𝑍⁢𝛾 and 𝐻⁡𝛾⁢𝛾 are provided. Additionally, the production rate for 𝐻 → 4⁢ℓ is examined to assess potential enhancements in the Yukawa couplings between light quarks and the Higgs boson. Assuming the standard model values for the Yukawa couplings of the bottom and top quarks, the following simultaneous constraints are obtained: 𝜅 𝑢 =(0.0 ± 1.5) ×10 3 , 𝜅 𝑑 = (0.0$^{+6.7}_{−6.8}$) × 10 2 , 𝜅 𝑠 = 0$^{+30}_{−32}$, and 𝜅 𝑐 =0.0$^{+2.3}_{−2.8}$. This rules out the hypothesis that up- or down-type quarks in the first or second generation have the same Yukawa couplings as those in the third generation, with a CL greater than 95%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Using Chromaticity to Suppress Instabilities at 𝜸𝒕 Transition

For many synchrotrons which cross $\gamma_t$ transition, a high intensity threshold has been identified beyond which significant beam losses are observed. These losses are due to a high-intensity mode coupling instability, which can be suppressed by adjusting the chromaticity curve to cross zero slightly after $\gamma_t$ transition.

Balcewicz, M. A. [Fermilab] (ORCID:000900055722252↗