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DOE OSTI2026

Nuclear Structure Studies for Schiff Moment Enhancement

One of the major open questions in modern physics is the origin of the matter-antimatter asymmetry observed in the universe. While the Standard Model contains sources of charge-parity (CP) violation, they appear insufficient to explain the observed dominance of matter over antimatter. As a result, searches for additional sources of CP violation are an important area of contemporary nuclear and particle physics. Atomic electric dipole moments (EDMs) provide sensitive probes of CP-violating interactions. In heavy nuclei, the observable atomic EDM can be enhanced through the presence of a nuclear Schiff moment, which arises from CP-violating nuclear forces and nuclear structure effects. The review paper Nuclear Schiff Moments and CP Violation by Jonathan Engel provides an overview of the theoretical framework connecting CP violation, nuclear structure, and Schiff moments. The long-term goal of this project is to contribute to the identification and characterization of nuclei that may exhibit enhanced Schiff moments. Such nuclei are often associated with strong octupole correlations or low-energy parity-doublet structures that can amplify CP-violating effects. This report summarizes progress made during the initial phase of the project, including a survey of candidate isotopes and preparation for nuclear-structure calculations using the HFODD code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

A Guided Tour of ab initio Nuclear Many-Body Theory

Over the last decade, new developments in Similarity Renormalization Group techniques and nuclear many-body methods have dramatically increased the capabilities of ab initio nuclear structure and reaction theory. Ground and excited-state properties can be computed up to the tin region, and from the proton to the presumptive neutron drip lines, providing unprecedented opportunities to confront two- plus three-nucleon interactions from chiral Effective Field Theory with experimental data. In this contribution, I will give a broad survey of the current status of nuclear many-body approaches, and I will use selected results to discuss both achievements and open issues that need to be addressed in the coming decade.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Interactions of πK, ππK and KKπ systems at maximal isospin from lattice QCD

We study the interactions of systems of two and three nondegenerate mesons composed of pions and kaons at maximal isospin using lattice QCD, specifically $π^+K^+, π^+π^+K^+$ and $K^+K^+π^+$. Utilizing the stochastic LapH method, we determine the spectrum of these systems on two CLS $N_f$ = 2 + 1 ensembles with pion masses of 200 MeV and 340 MeV, and include many levels in different momentum frames. We constrain the K matrices describing two- and three-particle interactions by fitting the spectrum to the results predicted by the finite-volume formalism, including up to p waves. This requires also results for the $π^+π^+$ and $K^+K^+$ spectrum, which have been obtained previously on the same configurations. We explore different fitting strategies, comparing fits to energy shifts with fits to energies boosted to the rest frame, and also comparing simultaneous global fits to all relevant two- and three-particle channels to those where we first fit twoparticle channels and then add in the three-particle information. We provide the first determination of the three-particle K matrix in $π^+π^+K^+$ and $K^+K^+π^+$ systems, finding statistically significant nonzero results in most cases. We include s and $\textit{p}$ waves in the K matrix for $π^+K^+$ scattering, finding evidence for an attractive p-wave scattering length. We compare our results to Chiral Perturbation Theory, including an investigation of the impact of discretization errors, for which we provide the leading order predictions obtained using Wilson Chiral Perturbation Theory.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Beam-recoil transferred polarization in $K^+Y$ electroproduction in the nucleon resonance region with CLAS12

We report beam-recoil transferred polarizations for the exclusive electroproduction of K + Λ and K + Σ 0 final states from an unpolarized proton target have been measured using the CLAS12 spectrometer at Jefferson Laboratory. The measurements at beam energies of 6.535 and 7.546 GeV span the range of four-momentum transfer Q 2 from 0.3 to 4.5 GeV 2 and invariant energy W from 1.6 to 2.4 GeV, while covering the full center-of-mass angular range of the K + . These new data extend the existing hyperon polarization data from CLAS in a similar kinematic range but from a significantly larger dataset. They represent an important addition to the world data, allowing for better exploration of the reaction mechanism in strangeness production processes, for further understanding of the spectrum and structure of excited nucleon states, and for improved insight into the strong interaction in the regime of nonperturbative dynamics.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

GRAPHITE–MOLTEN SALT CONSIDERATIONS FOR COMPONENTS IN NUCLEAR APPLICATIONS

The new High Temperature Reactor (HTR) designs being considered for future Gen IV nuclear reactor deployment include designs utilizing molten salt as the primary coolant. These molten-salt cooled, graphite core designs pose new material compatibility challenges that are not considered within the gas-cooled HTR designs that have been previously built and operated. While the Molten Salt Reactor Experiment (MSRE) demonstrated that the molten salt can be considered chemically inert to graphite the novel physical and thermal interactions that the molten salt poses may be just as impactful as the chemical reactivity. Specifically, molten salt intrusion into the open pore structure of nuclear graphite grades can provide additional internal stresses within the microstructure exacerbating the stress buildup from irradiation induced dimensional change. Additionally, designs using a molten salt containing liquid fuel could provide “hot spots” within graphite structural components causing local thermal stresses. Abrasion and erosion concerns are magnified with molten salt due to the extremely high density of the salts (some have higher densities than the structural graphite components). Finally, the graphite-graphite and fuel pebble-graphite tribological behavior are distinctly difference within the molten salt from the inert gas environments and must be investigated. These topics and others are currently under investigation within the DOE Advanced Reactor Technologies (ART) graphite program and will be discussed in depth.

Gallego, Nidia↗

DOE OSTI2026

Halo Nuclei from Ab Initio Nuclear Theory

A realistic description of halo nuclei, characterized by low-lying breakup thresholds, requires a proper treatment of continuum effects. We have developed an ab initio approach, the No-Core Shell Model with Continuum (NCSMC), capable of describing both bound and unbound states in light nuclei in a unified way. With chiral two- and three-nucleon interactions as the only input, we can predict the structure and dynamics of halo and other light nuclei and, by comparing to available experimental data, test the quality of chiral nuclear forces. We review NCSMC calculations of weakly bound states and resonances of the exotic halo nuclei 6He, 8B, 11Be, and 15C. For the latter, we discuss its production in the capture reaction 14C(n,𝛾 )15C. We highlight the challenges of a description of 6He as a Borromean n-n-4He system. Finally, we present our calculations of excited states in 10Be exhibiting a one-neutron halo structure and a large scale No-Core Shell Model investigation of 11Li as a precursor of a full n-n-9Li NCSMC study.

Navrátil, Petr↗

DOE OSTI2024

ASMS 2024 Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision Induced Dissociation

Investigation of Uranyl Perchlorate Anion Complexes in the Gas Phase via Infrared Multiphoton Dissociation and Collision Induced Dissociation Brittany D. M. Hodges, Christopher A. Zarzana, JungSoo Kim, Jonathan Martens, and W. C. M. Berden Introduction (120 words max) Effects of electronic structure on chemical bonding and reactivity play critical roles shaping the chemical bonding and reactivity behaviors of heavy elements. Understanding the role of f electrons in bond formation between the actinide-series elements like uranium with other ligands is critical for solving technical challenges associated with these heavy elements, important to nuclear fuel cycles, efficient separations of rare earth metals, and understanding the chemistry of stored nuclear fuels and related environmental management sites. In this study, we further examine the interactions between uranyl and the perchlorate ion in order to understand the structures of these ions through the use of IRMPD. Here we report the IRMPD spectra of [UO2(ClO4)3]-, [UO3(ClO4)2]-, and a proposed transition state. Methods (120 word max) IRMPD spectra and CID spectra were acquired using a Bruker amaZon QIT/MS instrument at the Free-Electron Lasers for Infrared eXperiments (FELIX) laboratory at Radboud University. The FELIX QIT/MS is modified to allow for the high-intensity tunable IR beam from FELIX to be directed into the ion packet, resulting in multiphoton dissociation that is measured only when the IR frequency is in resonance with an adequately high absorption vibrational mode of the mass-selected complex. DFT geometry optimizations and frequency calculations using the Gaussian suite of programs were performed using B3LYP, TPSSh, and PBE0 level of theory with 6-31+G(d) basis for the O, C, H, and N atoms and the SDD basis set for U. The SDD basis set employs the Stuttgart/Dresden effective core potential. Preliminary Data or Plenary Speakers Abstract (300 words max) Metal ion clusters of uranyl perchlorate were formed via direct electrospray ionization. For each metal ligand complex of interest, the parent ion was isolated and collision induced dissociation fragmentation and Infrared Multiphoton Dissociation (IRMPD) fragmentation spectra were acquired. Results presented here are the first look at the IRMPD spectra of [UO3(ClO4)2]-, [UO2(ClO4)3]-. Structures were examined using Gaussian at different levels of theory B3LYP level of theory, TPPSh and PBE0 levels, to reflect the behaviors of uranium metal ligand complexes most accurately. In these structures, we identified an overlap between each of these uranyl stretches resulting in their largely being obscured by a perchlorate mode. The CID product spectra agree with similar structures reported by Groenewold for uranyl nitrate in 2006 (10.1021/ja058106n).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Proton-detected 15 N- 1 H dipolar coupling/ 1 H chemical shift correlation experiment for the measurement of NH distances in biological solids under fast MAS solid-state NMR

Measurement of distances from dipolar couplings is essential for structural characterization, refinement and validation using the solid-state nuclear magnetic resonance (ssNMR) spectroscopy. Particularly, knowledge about NH dipolar interactions in biological solids is important for understanding the hydrogen (H)-bonding interactions, molecular geometry and spin dynamics. In this regard, we have proposed a proton-detected two-dimensional (2D) 15 N- 1 H dipolar coupling/ 1 H chemical shift correlation experiment using the C-symmetry based windowless recoupling of chemical shift anisotropy (ROCSA) in combination with the DIPSHIFT pulse-based method for the measurement of short NH distances in the isotopically labeled and naturally abundant biological solids at fast magic angle spinning (MAS) rates (40–70 kHz). Our proposed method results in undistorted recoupled 15 N- 1 H dipolar coupling powder lineshapes that are free from the recoupled 1 H CSA contributions under the 15 N evolution, a feature that is essential for the measurement of NH distances with improved accuracy (± 500 Hz in terms of the NH dipolar couplings). The pulse sequence developed in the present study is also insensitive to the 1H–1H homonuclear dipolar interactions, relaxation effects owing to its constant-time implementation, and t1-noise from the fluctuations in the MAS.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2021

Quasi-one-dimensional magnetism in the spin-12 antiferromagnet BaNa 2 Cu(VO 4 ) 2

Here, we report synthesis and magnetic properties of quasi-one-dimensional spin- 1 2 Heisenberg antiferromagnetic chain compound BaNa 2 Cu ( VO 4 ) 2 . This orthovanadate has a centrosymmetric crystal structure, C 2 / c , where the magnetic Cu 2 + ions form spin chains. These chains are arranged in layers, with the chain direction changing by 62 ° between the two successive layers. Alternatively, the spin lattice can be viewed as anisotropic triangular layers upon taking the interchain interactions into consideration. Despite this potential structural complexity, temperature-dependent magnetic susceptibility, heat capacity, electron spin resonance intensity, and nuclear magnetic resonance (NMR) shift agree well with the uniform spin- 1 / 2 Heisenberg chain model with an intrachain coupling of J / k B ≃ 5.6 K. The saturation field obtained from the magnetic isotherm measurement consistently reproduces the value of J / k B . Further, the V 51 NMR spin-lattice relaxation rate mimics the one-dimensional character in the intermediate temperature range, whereas magnetic long-range order sets in below T N ≃ 0.25 K. The effective interchain coupling is estimated to be J ⊥ / k B ≃ 0.1 K. The theoretical estimation of exchange couplings using band-structure calculations reciprocate our experimental findings and unambiguously establish the one-dimensional character of the compound. Finally, the spin lattice of BaNa 2 Cu ( VO 4 ) 2 is compared with the chemically similar but not isostructural compound BaAg 2 Cu ( VO 4 ) 2 .

36 MATERIALS SCIENCE↗

DOE OSTI2025

Structure and dynamics of open-shell nuclei from spherical coupled-cluster theory

We extend the spherical coupled-cluster ab initio method for open-shell nuclei where two nucleons are removed from a shell subclosure. Following the recent implementation of the two-particle-attached approach [Phys. Rev. C 110, 044306 (2024)], we focus on the two-particle-removed method. Using the equations-of-motion framework, we address both nuclear structure and dipole response functions by coupling coupled-cluster theory with the Lorentz integral transform technique. We perform calculations using chiral interactions, including three-nucleon forces, and estimate many-body uncertainties by comparing different coupled-cluster truncation schemes. Here, we validate our approach by studying ground-state energies, excited states, and electric dipole polarizabilities in the oxygen and calcium isotopic chains. For binding energies and selected low-lying excited states, we achieve an accuracy comparable to that of the established closed-shell coupled-cluster theory and generally agree with experiment. Finally, we underestimate experimental data for electric dipole polarizabilities, particularly in calcium isotopes.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

Methyl-Driven Overhauser Dynamic Nuclear Polarization

The Overhauser effect is unique among DNP mechanisms in that it requires the modulation of the electron-nuclear hyperfine interactions. While it dominates DNP in liquids and metals, where unpaired electrons are highly mobile, Overhauser DNP is possible in insulating solids if rapid structural modulations are linked to a modulation in hyperfine coupling. In this study, we report that Overhauser DNP can be triggered by the strategic addition of a methyl group, demonstrated here in a Blatter’s radical. The rotation of the methyl group leads to a modulation of the hyperfine coupling to its protons, which in turn facilitates electron-nuclear cross-relaxation. Removal of the methyl protons, through deuteration, quenches the process, as does the reduction of the hyperfine coupling strength. This result suggests the possibility for the design of tailor-made Overhauser DNP polarizing agents for high-field MAS-DNP.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Effective electric field: Quantifying the sensitivity of searches for new -odd physics with EuCl 3 ∙ 6H 2 O

Laboratory-scale precision experiments are a promising approach to searching for physics beyond the standard model. Noncentrosymmetric solids offer favorable statistical sensitivity for efforts that search for new fields, whose interactions violate the discrete parity and time-reversal symmetries. One example is the cosmic axion spin precession experiment (CASPEr), which can be sensitive to the defining interaction of the quantum chromodynamics (QCD) axion dark matter with gluons in atomic nuclei. The effective electric field is the parameter that quantifies the sensitivity of such experiments to new physics. We describe the theoretical approach to calculating the effective electric field for noncentrosymmetric sites in ionic insulating solids. We consider the specific example of the crystal, which is a particularly promising material. The optimistic estimate of the effective electric field for the isotope in this crystal is . The calculation uncertainty is estimated to be two orders of magnitude, dominated by the evaluation of the europium nuclear Schiff moment.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2024

Grain boundary self-diffusion and point defect interactions in α -U via molecular dynamics

Though metallic U-Zr fuel has been used in nuclear reactors since the 1960s, many of its fundamental and thermodynamic properties are still unknown. The a-U phase, which has a highly anisotropic crystal structure and physical properties, is present in U-Zr fuel. The character and behavior of a-U grain boundaries will strongly impact fuel thermophysical performance under irradiation. Here, we study the interaction of point defects with grain boundaries, diffusion along grain boundaries, and the predicted diffusional creep behavior of a-U via molecular dynamics. We calculate the segregation energy of vacancies and interstitials to grain boundaries and quantify the biased sink strength of the grain boundaries, and observe that this sink strength is not strongly dependent on the grain boundary orientation. We also find that grain boundary diffusivity is strongly dependent on the grain boundary energy and grain boundary orientation. The presence of point defects within the grain boundary can induce diffusion in grain boundaries with low formation energies and can enhance diffusion in high-energy grain boundaries. We also find that diffusional creep of a-U at prototypical metallic fuel operation conditions is extremely high and could help explain observed metallic fuel swelling behaviors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

NASA NTRS1989

The far-infrared structure of the luminous interacting galaxy Arp 299

The strongly interacting galaxies NGC 3690 and IC 694 (or Arp 299) exhibit extensive star formation, a large infrared luminosity, and possible nuclear activity. To determine the origin of the infrared luminosity in this system, high-resolution far-infrared profiles have been obtained in which two distinct sources can clearly be discerned; these observations reveal that 60 percent of the far-infrared luminosity comes from an unresolved source in the center of IC 694, with the remaining 40 percent originating in a compact source in NGC 3690. A new high-resolution 20-micron image of the Arp 299 system is compared with the far-infrared profiles, revealing that NGC 3690 is substantially hotter than IC 694 in the thermal infrared; the observed temperature gradient is opposite to that which is expected if the putative active nucleus in IC 694 generates a significant fraction of the total luminosity.

Joy, Marshall↗

DOE OSTI2023

Theory and Simulation of Ultrafast Multidimensional Nonlinear X-ray Spectroscopy of Molecules (Final Report)

Emerging X-ray free electron laser (XFEL) beam sources offer new types of probes of matter with unprecedented spatial and temporal resolutions. These experimental advances must be met by robust theoretical and computational tools that provide predictive modeling capacity of the underlining electronic and structural dynamics. The latter will be essential for the design of sophisticated multi-pulse experiments and for their interpretation. The proposed research effort will focus on developing cutting- edge simulation tools for nonlinear multidimensional X-ray/optical spectroscopies and aims to address key questions in Priority Research Opportunities 1 (Probing and controlling electron motion within a molecule) and 3 (Capturing rare events and intermediate states in the transformation of matter) as mentioned in the BES Roundtable Report “Opportunities for Basic Research at the Frontiers of XFEL Ultrafast Science”. XFEL multidimensional nonlinear techniques, which combine sequences of X-ray and possibly optical pulses, provide a unique experimental toolbox for probing the dynamics of core and valence electronic excitations, as well as material structure. Predictive modeling of these dynamical processes requires the combination of analytical theory for nonlinear interactions of light and matter, robust quantum-chemical methodologies for the accurate description of electronic structure of various materials, and multiscale ab initio electron and nuclear dynamics techniques operating beyond Born-Oppenheimer approximation. These challenges will be addressed with three research thrusts (i) Develop and implement theoretical apparatus for modeling a broad range of multidimensional spectroscopic techniques enabled by present and upcoming XFEL facilities. This thrust also includes the incorporation of a computational module in the DOE supported open-source NWChem computational chemistry package as well as the development of other open-source codes ready for dissemination across a broad user base; (ii) Propose and design new multi-pulse experiments that make use of the capabilities of the incoming LCLS-II facility; (iii) Perform selected applications to specific molecular systems that can be carried out at LCLS-II and demonstrate how these X-ray sources may be used to study nonadiabatic dynamics through conical interactions, electronic correlations in multi-core excitons, and charge transfer/energy transfer processes. The proposed research will be carried out by a multi-disciplinary four-institution research team which combines academia and national laboratories and spans the broad and necessary expertise in theoretical spectroscopy, nonlinear optics, quantum chemistry, molecular non-adiabatic dynamics and code development. The work will be performed in a highly interactive team environment with junior researchers shared between institutions thus cementing cross- disciplinary interactions. The developed simulation tools will be immediately deployed for XFEL facility users, both experimentalists and theorists, via freely distributed codes and databases. Altogether, this project will facilitate establishing XFEL-based multidimensional spectroscopies as a novel diagnostic tool for monitoring electronic and structural dynamics in molecular materials.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2023

Quantum simulations in effective model spaces: Hamiltonian-learning variational quantum eigensolver using digital quantum computers and application to the Lipkin-Meshkov-Glick model

Quantum simulations offer the potential to predict the structure and dynamics of nuclear many-body systems that are beyond the capabilities of classical computing. Generally, preparing the ground state of strongly-interacting many-body systems relevant to nuclear physics is however inefficient, even using ideal quantum computers. In addition, currently available NISQ-era quantum devices possess modest numbers of qubits, limiting the size of quantum many-body systems that can be simulated. In this context, a reformulation of the quantum many-body problems using truncated model spaces and Hamiltonians is desirable to make them more amenable to near-term quantum computers. The importance of symmetries in low-energy theories, including effective field theories (EFTs), lattice quantum chromodynamics (QCD), and effective model spaces for nuclear systems, in particular their interplay with the reduction of active Hilbert spaces, is well known. Lesser known is the fact that the non-commutivity of some symmetries and truncations of the model space can be profitably combined with variational calculations to rearrange the entanglement into localized structures and enable more efficient simulations. Here, the goal of the present study is to explore and utilize the non-commutivity of symmetries and model-space truncations of quantum many-body systems important to nuclear physics, particularly in combination with variational algorithms for quantum simulations and effective Hamiltonian learning. We introduce an iterative hybrid classical-quantum algorithm, Hamiltonian learning variational quantum eigensolver (HL-VQE), that simultaneously optimizes an effective Hamiltonian, thereby rearranging entanglement into the effective model space, and the associated ground-state wavefunction. Quantum simulations, using classical computers and IBM's superconducting-qubit quantum computers, are performed to demonstrate the HL-VQE algorithm, in the context of the Lipkin-Meshkov-Glick (LMG) model of interacting fermions, where the Hamiltonian transformation corresponds to an orbital rotation. We use a mapping where the number of qubits scales with the $\log$ of the size of the effective model space, rather than the particle number. HL-VQE is found to provide an exponential improvement in LMG-model calculations of the ground-state energy and wavefunction, compared to naive truncations without Hamiltonian learning, throughout a significant fraction of the Hilbert space. In the context of EFT, this corresponds to counterterms scaling exponentially with the cut-off as opposed to power law. Implementations on IBM's QExperience quantum computers and simulators for 1- and 2-qubit effective model spaces are shown to provide accurate and precise results, reproducing classical predictions. For a range of parameters defining the LMG model, the HL-VQE algorithm is found to have better scaling of quantum resources requirements than previously explored algorithms. In particular, the HL-VQE scales efficiently over a large fraction of the model space, in contrast to VQE alone. This work constitutes a step in the development of entanglement-driven quantum algorithms for descriptions of nuclear many-body systems. This, in part, leverages the potential of noisy intermediate-scale quantum (NISQ) devices. The exponential scaling of counterterms observed in this study suggests the possibility of more general applicability to other non-perturbative EFTs.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2021

Iron-rich microstructure records of high temperature multi-component silicate melt behavior in nuclear fallout

Above-ground nuclear explosions that interact with the surface of the earth entrain materials from the surrounding environment, influencing the resulting physical and chemical evolution of the fireball, which can affect the final chemical phase and mobility of hazardous radionuclides that are dispersed in the environment as fallout particles. The interaction of iron with a nuclear explosion is of specific interest due to the potential for iron to act as a redox buffer and because of the likelihood of significant masses of metals to be present in urban environments. We investigated fallout from a historic surface interacting nuclear explosion conducted on a steel tower and report the discovery of widespread and diverse iron-rich micro-structures preserved within the samples, including crystalline dendrites and micron-scale iron-rich spheres with liquid immiscibility textures. We assert these micro-structures reflect local redox conditions and cooling rates and can inform interpretation of high temperature events, enabling new insights into fireball condensation physics and chemistry when metals from the local environment (i.e. structural steel) are vaporized or entrained. Finally, these observations also significantly expand the availability of silicate immiscibility datasets applicable to rapidly quenched systems such as meteorite impact melt glass.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

DOE OSTI2025

Revealing structure and shaping priorities in plant and fungal cell wall architecture via solid-state NMR

Plant and fungal cell walls are essential for growth, adaptation, and survival, with their intricate architectures dictating both resistance to stress and susceptibility to antifungal or biomass-degrading strategies. Understanding how these walls are built, remodeled, and function at the molecular level is therefore central to both clinical and biotechnological applications. Solid-state nuclear magnetic resonance (ssNMR) has emerged as a uniquely powerful tool for this purpose, as it reveals the structure, dynamics, and interactions of intact biopolymers without disrupting their native organization. Using this approach, recent studies have shown how structural polymorphism, polymer-polymer interactions, and species-specific remodeling govern mechanical integrity, drug resistance, and stress adaptation. Applications highlighted here include lignin-carbohydrate packing during plant stem maturation, fungal wall reorganization under treatment by wall-targeting antifungals such as echinocandin and nikkomycin, and the functional diversity of glucans, chitins, and mannans. Together, these insights uncover conserved principles of polymer assembly across kingdoms while informing new opportunities for antifungal development and biomass utilization. Ongoing advances in sensitivity and resolution are expected to broaden the reach of ssNMR and further accelerate its role in linking structural heterogeneity to biosynthetic complexity and biological function.

Antifungal↗