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DOE OSTI2025

Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar + –Cl − , Br − , I −

In this computational study, we self-consistently calculate the rate constants of mutual neutralization reactions by incorporating the electron transfer probability, using Landau–Zener state transition theory with inputs derived from ab initio quantum chemistry calculations, into classical trajectory simulations. Electronic structure calculations are done using correlation consistent basis sets with multi-reference configuration interaction to map all the molecular electronic states below the ion-dissociation limit as a function of the distance between the reacting species. Our electronic structure calculations have been significantly improved from our previous work through improved selection of molecular electronic configurations maintaining a fine grid of 1a 0 over a wide range of bond lengths and accurate treatment of spin–orbit couplings. Non-adiabatic coupling matrix elements are calculated with the three-point central difference method near each avoided crossing to estimate the exact crossing point R x and coupling parameter H if , which are inputs to the multi-channel Landau–Zener theory to calculate the electron transition probability. Our approach is applied to estimate the mutual neutralization rate constants for the following ion pairs: Ar + –Cl − , Ar + –Br − , Ar + –I − at ∼133 Pa. Furthermore, our predictions are compared against the experimental data reported. It is seen that the improvement in the electronic structure calculation results in excellent agreement between the simulation results and the available experimental data to within a factor of ∼2 or ∼±50%.

Complete-active space self-consistent field↗

DOE OSTI2020

The effect of non-linear mutual friction on pulsar glitch sizes and rise times

ABSTRACT Observations of pulsar glitches have the potential to provide constraints on the dynamics of the high density interior of neutron stars. However, to do so, realistic glitch models must be constructed and compared to the data. We take a step towards this goal by testing non-linear models for the mutual friction force, which is responsible for the exchange of angular momentum between the neutron superfluid and the observable normal component in a glitch. In particular, we consider a non-linear dependence of the drag force on the relative velocity between superfluid vortices and the normal component, in which the contributions of both kelvin and phonon excitations are included. This non-linear model produces qualitatively new features, and is able to reproduce the observed bimodal distribution of glitch sizes in the pulsar population. The model also suggests that the differences in size distributions in individual pulsars may be due to the glitches being triggered in regions with different pinning strengths, as stronger pinning leads to higher vortex velocities and a qualitatively different mutual friction coupling with respect to the weak pinning case. Glitches in pulsars that appear to glitch quasi-periodically with similar sizes may thus be due to the same mechanisms as smaller events in pulsars that have no preferred glitch size, but simply originate in stronger pinning regions, possibly in the core of the star.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Bipartite mutual information in classical many-body dynamics

Information theoretic measures have helped to sharpen our understanding of many-body quantum states. As perhaps the most well-known example, the entanglement entropy (or more generally, the bipartite mutual information) has become a powerful tool for characterizing the dynamical growth of quantum correlations. By contrast, although computable, the bipartite mutual information (MI) is almost never explored in classical many particle systems; this owes in part to the fact that computing the MI requires keeping track of the evolution of the full probability distribution, a feat which is rarely done (or thought to be needed) in classical many-body simulations. Here, we utilize the MI to analyze the spreading of information in 1D elementary cellular automata (CA). Broadly speaking, we find that the behavior of the MI in these dynamical systems exhibits a few different types of scaling that roughly correspond to known CA universality classes. Of particular note is that we observe a set of automata for which the MI converges parametrically slowly to its thermodynamic value. We develop a microscopic understanding of this behavior by analyzing a two-species model of annihilating particles moving in opposite directions. Furthermore, our work suggests the possibility that information theoretic tools such as the MI might enable a more fine-grained characterization of classical many-body states and dynamics.

Cellular automata↗

DOE OSTI2025

Mutual information bounded by Fisher information

We derive a general upper bound to mutual information in terms of the Fisher information. The bound may be further used to derive a lower bound for the Bayesian quadratic cost. These two provide alternatives to other inequalities in the literature (e.g., the van Trees inequality) that are useful also for cases where the latter ones give trivial bounds. We then generalize them to the quantum case, where they bound the Holevo information in terms of the quantum Fisher information. We illustrate the usefulness of our bounds with a case study in quantum phase estimation. Here, they allow us to adapt to mutual information (useful for global strategies where the prior plays an important role), the known and highly nontrivial bounds for the Fisher information in the presence of noise. The results are also useful in the context of quantum communication, both for continuous and discrete alphabets. Published by the American Physical Society 2025

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

NNSA Minority Serving Institute Partnership Program (MSIPP)--Indigenous Mutual Partnership to Advanced Cybersecurity Technology (ASPIRE, IMPACT and PAMER); FY22 Q2 Progress Report

The following report summarizes the status update during this quarter for the National Nuclear Security Agency (NNSA) initiated Minority Serving Institution Partnership Plan's (MSIPP) projects titled, Indigenous Mutual Partnership to Advanced Cybersecurity Technology (ASPIRE), Indigenous Mutual Partnership to Advanced Cybersecurity Technology (IMPACT) and Partnership for Advanced Manufacturing Education and Research (PAMER).

42 ENGINEERING↗

DOE OSTI2020

Ultra-wideband mutual coupling compensation of active electronically scanned arrays in multi-channel radar systems

Technologies pertaining to the calibration of ultra-wide-band active-electronically-scanned arrays to compensate for transmit and receive mutual coupling between array elements and/or non-ideal isolated channels are described herein. A plurality of near-field measurements are taken by way of probe or probes that may be moved among a plurality of positions aligned with respective elements in the array. For each position of the probe, each of the elements of the array is stimulated to transmit or receive a calibration signal to or from the probe, respectively. Frequency-domain transfer functions are computed from the received signals by the probe or the element for each of the array elements in each of the positions of the probe. The inverse of the matrix of transfer functions comprise frequency-domain transmit and receive correction factors that are used to modify desired array inputs/outputs such that the modified signals correct for mutual coupling between elements in the array.

42 ENGINEERING↗

DOE OSTI2023

A robust estimator of mutual information for deep learning interpretability

Abstract We develop the use of mutual information (MI), a well-established metric in information theory, to interpret the inner workings of deep learning (DL) models. To accurately estimate MI from a finite number of samples, we present GMM-MI (pronounced ‘Jimmie’), an algorithm based on Gaussian mixture models that can be applied to both discrete and continuous settings. GMM-MI is computationally efficient, robust to the choice of hyperparameters and provides the uncertainty on the MI estimate due to the finite sample size. We extensively validate GMM-MI on toy data for which the ground truth MI is known, comparing its performance against established MI estimators. We then demonstrate the use of our MI estimator in the context of representation learning, working with synthetic data and physical datasets describing highly non-linear processes. We train DL models to encode high-dimensional data within a meaningful compressed (latent) representation, and use GMM-MI to quantify both the level of disentanglement between the latent variables, and their association with relevant physical quantities, thus unlocking the interpretability of the latent representation. We make GMM-MI publicly available in this GitHub repository.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2023

Mutual optical intensity propagation through non-ideal two-dimensional mirrors

The mutual optical intensity (MOI) model is a partially coherent radiation propagation tool that can sequentially simulate beamline optics and provide beam intensity, local degree of coherence and phase distribution at any location along a beamline. This paper extends the MOI model to non-ideal twodimensional (2D) optical systems, such as ellipsoidal and toroidal mirrors with 2D figure errors. Simulation results show that one can tune the trade-off between calculation efficiency and accuracy by varying the number of wavefront elements. The focal spot size of an ellipsoidal mirror calculated with 100 $\times$ 100 elements gives less than 0.4% deviation from that with 250 $\times$ 250 elements, and the computation speed is nearly two orders of magnitude faster. Effects of figure errors on 2D focusing are also demonstrated for a non-ideal ellipsoidal mirror and by comparing the toroidal and ellipsoidal mirrors. Finally, the MOI model is benchmarked against the multi-electron Synchrotron Radiation Workshop (SRW) code showing the model’s high accuracy.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Mutually Reinforced Polymer–Graphene Bilayer Membranes for Energy‐Efficient Acoustic Transduction

Abstract Graphene holds promise for thin, ultralightweight, and high‐performance nanoelectromechanical transducers. However, graphene‐only devices are limited in size due to fatigue and fracture of suspended graphene membranes. Here, a lightweight, flexible, transparent, and conductive bilayer composite of polyetherimide and single‐layer graphene is prepared and suspended on the centimeter scale with an unprecedentedly high aspect ratio of 10 5 . The coupling of the two components leads to mutual reinforcement and creates an ultrastrong membrane that supports 30 000 times its own weight. Upon electromechanical actuation, the membrane pushes a massive amount of air and generates high‐quality acoustic sound. The energy efficiency is ≈ 10–100 times better than state‐of‐the‐art electrodynamic speakers. The bilayer membrane's combined properties of electrical conductivity, mechanical strength, optical transparency, thermal stability, and chemical resistance will promote applications in electronics, mechanics, and optics.

Khan, Assad U.↗

DOE OSTI2021

Mutual Diffusion Coefficients and Refractive Index Increments of K 2 SO 4 (aq) at 298.15 K from Rayleigh Interferometry

Here, isothermal mutual diffusion coefficients (interdiffusion coefficients) were measured for K 2 SO 4 (aq) at 298.15 ± 0.005 K, at numerous concentrations ranging from dilute solutions to near saturation (0.59648 mol∙dm -3 ; 0.61349 mol∙kg -1 ) under free diffusion boundary conditions, using high precision Rayleigh interferometry. Under the experimental conditions these diffusion coefficients are on the volume-fixed reference frame D v . Two series of experiments were performed, the first using the traditional experimental approach with a mercury lamp source and with the interference patterns being recorded on glass photographic plates, and the second with a He-Ne laser light source and computerized data acquisition using a photodiode array. The results from both series of experiments are in excellent agreement, and generally yield diffusion coefficients precise to at least 0.002 x 10 -9 m 2 ∙s 1 (0.15% to 0.19%) and in most cases to 0.001 x 10 -9 m 2 ∙s -1 (0.07% to 0.1%). These experiments also yield accurate values of the refractive index differences for the solution pairs used in the diffusion experiments. The new diffusion coefficients are compared to two sets of published values of diffusion coefficients for K 2 SO 4 (aq) which are somewhat discrepant from each other. This study extends and complements our earlier work on the diffusion coefficients of the most common brine salts: NaCl(aq), KCl(aq), MgCl 2 (aq), CaCl 2 (aq), Na 2 SO 4 (aq), ] MgSO 4 (aq), NaHCO 3 (aq), and KHCO 3 (aq) at 298.15 K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Novel metabolic interactions and environmental conditions mediate the boreal peatmoss-cyanobacteria mutualism

Abstract Interactions between Sphagnum (peat moss) and cyanobacteria play critical roles in terrestrial carbon and nitrogen cycling processes. Knowledge of the metabolites exchanged, the physiological processes involved, and the environmental conditions allowing the formation of symbiosis is important for a better understanding of the mechanisms underlying these interactions. In this study, we used a cross-feeding approach with spatially resolved metabolite profiling and metatranscriptomics to characterize the symbiosis between Sphagnum and Nostoc cyanobacteria. A pH gradient study revealed that the Sphagnum–Nostoc symbiosis was driven by pH, with mutualism occurring only at low pH. Metabolic cross-feeding studies along with spatially resolved matrix-assisted laser desorption/ionization mass spectrometry imaging (MALDI-MSI) identified trehalose as the main carbohydrate source released by Sphagnum, which were depleted by Nostoc along with sulfur-containing choline-O-sulfate, taurine and sulfoacetate. In exchange, Nostoc increased exudation of purines and amino acids. Metatranscriptome analysis indicated that Sphagnum host defense was downregulated when in direct contact with the Nostoc symbiont, but not as a result of chemical contact alone. The observations in this study elucidated environmental, metabolic, and physiological underpinnings of the widespread plant–cyanobacterial symbioses with important implications for predicting carbon and nitrogen cycling in peatland ecosystems as well as the basis of general host-microbe interactions.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2020

Mutual modulation between surface chemistry and bulk microstructure within secondary particles of nickel-rich layered oxides

Abstract Surface lattice reconstruction is commonly observed in nickel-rich layered oxide battery cathode materials, causing unsatisfactory high-voltage cycling performance. However, the interplay of the surface chemistry and the bulk microstructure remains largely unexplored due to the intrinsic structural complexity and the lack of integrated diagnostic tools for a thorough investigation at complementary length scales. Herein, by combining nano-resolution X-ray probes in both soft and hard X-ray regimes, we demonstrate correlative surface chemical mapping and bulk microstructure imaging over a single charged LiNi 0.8 Mn 0.1 Co 0.1 O 2 (NMC811) secondary particle. We reveal that the sub-particle regions with more micro cracks are associated with more severe surface degradation. A mechanism of mutual modulation between the surface chemistry and the bulk microstructure is formulated based on our experimental observations and finite element modeling. Such a surface-to-bulk reaction coupling effect is fundamentally important for the design of the next generation battery cathode materials.

25 ENERGY STORAGE↗

DOE OSTI2022

Mutually guided light and particle beam propagation

The polarizability of atoms and molecules gives rise to optical forces that trap particles and a refractive index that guides light beams, potentially leading to a self-guided laser and particle beam propagation. In this paper, the mutual interactions between an expanding particle beam and a diffracting light beam are investigated using an axisymmetric particle-light coupled simulation. The nonlinear coupling between particles and photons is dependent on the particle beam radius, particle density, particle velocity and temperature, polarizability, light beam waist, light frequency (with respect to the resonance frequency), and light intensity. The computational results show that the maximum propagation distance is achieved when the waveguiding effect is optimized to single-mode operation. The application of the coupled beam propagation as a space propulsion system is discussed.

42 ENGINEERING↗

DOE OSTI2023

Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations

In this computational study, we describe a self-consistent trajectory simulation approach to capture the effect of neutral gas pressure on ion–ion mutual neutralization (MN) reactions. The electron transfer probability estimated using Landau–Zener (LZ) transition state theory is incorporated into classical trajectory simulations to elicit predictions of MN cross sections in vacuum and rate constants at finite neutral gas pressures. Electronic structure calculations with multireference configuration interaction and large correlation consistent basis sets are used to derive inputs to the LZ theory. The key advance of our trajectory simulation approach is the inclusion of the effect of ion-neutral interactions on MN using a Langevin representation of the effect of background gas on ion transport. For H + – H – and Li + – H(D) – , our approach quantitatively agrees with measured speed-dependent cross sections for up to ~10 5 m/s. For the ion pair Ne + – Cl – , our predictions of the MN rate constant at ~1 Torr are a factor of ~2 to 3 higher than the experimentally measured value. Similarly, for Xe + – F – in the pressure range of ~20 000–80 000 Pa, our predictions of the MN rate constant are ~20% lower but are in excellent qualitative agreement with experimental data. Here, the paradigm of using trajectory simulations to self-consistently capture the effect of gas pressure on MN reactions advanced here provides avenues for the inclusion of additional nonclassical effects in future work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Strong mutual increase in the efficiency of isotope-selective laser IR dissociation of molecules under nonequilibrium thermodynamic conditions of the compression shock under irradiation in a bimolecular mixture

We have revealed a strong (by a factor of 2 to 5) mutual increase in the yield of IR molecular dissociation (by the example of CF{sub 2}HCl and CF{sub 3}Br) and a significant (by a factor of 1.5 to 3) lowering of dissociation thresholds in the nonequilibrium thermodynamic conditions of compression shock in the irradiation of the molecules by resonance IR laser radiation in the bimolecular mixture in comparison with their individual irradiation. This opens up the possibility to perform efficient isotope-selective IR dissociation of molecules at lower excitation energy densities (Φ ⩽ 1.5 – 2.0 J cm{sup −2}) and thereby to improve the dissociation selectivity. This was demonstrated by the example of chlorine- and bromine-isotope selective dissociation of the specified molecules, which are characterised by quite small (less than 0.25 cm{sup −1}) isotope shifts in the IR vibrational absorption spectra excited by laser radiation. The enrichment coefficients K {sub enr}({sup 35}Cl / {sup 37}Cl) = 0.90 ± 0.05 in the residual CF{sub 2}HCl gas and K {sub enr}({sup 79}Br / {sup 81}Br) in the resultant Br{sub 2} product are obtained when the CF{sub 2}HCl : CF{sub 3}Br = 1 : 1 molecular mixture and CF{sub 3}Br molecules, respectively, are irradiated by the 9R(30) CO{sub 2} laser line (frequency, 1084.635 cm{sup −1}) at an energy density Φ ≈ 1.3 J cm{sup −2}. (laser isotope separation)

36 MATERIALS SCIENCE↗

DOE OSTI2022

Mutual spin-phonon driving effects and phonon eigenvector renormalization in nickel (II) oxide

The physics of mutual interaction of phonon quasiparticles with electronic spin degrees of freedom, leading to unusual transport phenomena of spin and heat, has been a subject of continuing interests for decades. Despite its pivotal role in transport processes, the effect of spin-phonon coupling on the phonon system, especially acoustic phonon properties, has so far been elusive. By means of inelastic neutron scattering and first-principles calculations, anomalous scattering spectral intensity from acoustic phonons was identified in the exemplary collinear antiferromagnetic nickel (II) oxide, unveiling strong spin-lattice correlations that renormalize the polarization of acoustic phonon. In particular, a clear magnetic scattering signature of the measured neutron scattering intensity from acoustic phonons is demonstrated by its momentum transfer and temperature dependences. The anomalous scattering intensity is successfully modeled with a modified magneto-vibrational scattering cross-section, suggesting the presence of spin precession driven by phonon. The renormalization of phonon eigenvector is indicated by the observed “geometry-forbidden” neutron scattering intensity from transverse acoustic phonon. Importantly, the eigenvector renormalization cannot be explained by magnetostriction but instead, it could result from the coupling between phonon and local magnetization of ions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2023

Urbanization and edge effects interact to drive mutualism breakdown and the rise of unstable pathogenic communities in forest soil

Temperate forests are threatened by urbanization and fragmentation, with over 20% (118,300 km 2 ) of U.S. forest land projected to be subsumed by urban land development. We leveraged a unique, well-characterized urban-to-rural and forest edge-to-interior gradient to identify the combined impact of these two land use changes—urbanization and forest edge creation—on the soil microbial community in native remnant forests. We found evidence of mutualism breakdown between trees and their fungal root mutualists [ectomycorrhizal (ECM) fungi] with urbanization, where ECM fungi colonized fewer tree roots and had less connectivity in soil microbiome networks in urban forests compared to rural forests. However, urbanization did not reduce the relative abundance of ECM fungi in forest soils; instead, forest edges alone led to strong reductions in ECM fungal abundance. At forest edges, ECM fungi were replaced by plant and animal pathogens, as well as copiotrophic, xenobiotic-degrading, and nitrogen-cycling bacteria, including nitrifiers and denitrifiers. Urbanization and forest edges interacted to generate new “suites” of microbes, with urban interior forests harboring highly homogenized microbiomes, while edge forest microbiomes were more heterogeneous and less stable, showing increased vulnerability to low soil moisture. When scaled to the regional level, we found that forest soils are projected to harbor high abundances of fungal pathogens and denitrifying bacteria, even in rural areas, due to the widespread existence of forest edges. Our results highlight the potential for soil microbiome dysfunction—including increased greenhouse gas production—in temperate forest regions that are subsumed by urban expansion, both now and in the future.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Mutual information-assisted adaptive variational quantum eigensolver

Adaptive construction of ansatz circuits offers a promising route towards applicable variational quantum eigensolvers on near-term quantum hardware. Those algorithms aim to build up optimal circuits for a certain problem and ansatz circuits are adaptively constructed by selecting and adding entanglers from a predefined pool. In this work, we propose a way to construct entangler pools with reduced size by leveraging classical algorithms. Our method uses mutual information between the qubits in classically approximated ground state to rank and screen the entanglers. The density matrix renormalization group method is employed for classical precomputation in this work. We corroborate our method numerically on small molecules. Our numerical experiments show that a reduced entangler pool with a small portion of the original entangler pool can achieve same numerical accuracy. Here, we believe that our method paves a new way for adaptive construction of ansatz circuits for variational quantum algorithms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗