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At least 37 records · Page 2

Force-Free Identification of Minimum-Energy Pathways and Transition States for Stochastic Electronic Structure Theories

Here, the accurate mapping of potential energy surfaces (PESs) is crucial to our understanding of the numerous physical and chemical processes mediated by atomic rearrangements, such as conformational changes and chemical reactions, and the thermodynamic and kinetic feasibility of these processes. Stochastic electronic structure theories, e.g., Quantum Monte Carlo (QMC) methods, enable highly accurate total energy calculations that in principle can be used to construct the PES. However, their stochastic nature poses a challenge to the computation and use of forces and Hessians, which are typically required in algorithms for minimum-energy pathway (MEP) and transition state (TS) identification, such as the nudged elastic band (NEB) algorithm and its climbing image formulation. Here, we present strategies that utilize the surrogate Hessian line-search method, previously developed for QMC structural optimization, to efficiently identify MEP and TS structures without requiring force calculations at the level of the stochastic electronic structure theory. By modifying the surrogate Hessian algorithm to operate in path-orthogonal subspaces and at saddle points, we show that it is possible to identify MEPs and TSs by using a force-free QMC approach. We demonstrate these strategies via two examples, the inversion of the ammonia (NH 3 ) molecule and the nucleophilic substitution (S N 2) reaction F – + CH 3 F → FCH 3 + F – . We validate our results using Density Functional Theory (DFT)- and Coupled Cluster (CCSD, CCSD(T))-based NEB calculations. We then introduce a hybrid DFT-QMC approach to compute thermodynamic and kinetic quantities, free energy differences, rate constants, and equilibrium constants that incorporates stochastically optimized structures and their energies, and show that this scheme improves upon DFT accuracy. Our methods generalize straightforwardly to other systems and other high-accuracy theories that similarly face challenges computing energy gradients, paving the way for highly accurate PES mapping, transition state determination, and thermodynamic and kinetic calculations at significantly reduced computational expense.

Iyer, Gopal R.

Implications of first neutrino-induced nuclear recoil measurements in direct detection experiments: Probing nonstandard interaction via CE ν NS

PandaX-4T and XENONnT have recently reported the first measurement of nuclear recoils induced by the B 8 solar neutrino flux, through the coherent elastic neutrino-nucleus scattering ( CE ν NS ) channel. As long anticipated, this is an important milestone for dark matter searches as well as for neutrino physics. This measurement means that these detectors have reached exposures such that searches for low mass, ≲ 10 GeV dark matter cannot be analyzed using the background-free paradigm going forward. It also opens a new era for these detectors to be used as neutrino observatories. In this paper we assess the sensitivity of these new measurements to new physics in the neutrino sector. We focus on neutrino nonstandard interactions (NSI) and show that—despite the still moderately low statistical significance of the signals—these data already provide valuable information. We find that limits on NSI from PandaX-4T and XENONnT measurements are comparable to those derived using combined COHERENT CsI and LAr data. Furthermore, they provide sensitivity to pure τ flavor parameters that are not accessible using stopped-pion or reactor sources. With larger exposures and consequently improvements of statistical uncertainties, forthcoming data from these experiments will provide important, novel results for CE ν NS -related physics. Published by the American Physical Society 2025

Sierra, D. Aristizabal

Viscosity estimates for the crust and upper mantle from patterns of lacustrine shoreline deformation in the Eastern Great Basin

The deformed shorelines of Lake Bonneville constitute a classic source of information on lithospheric elastic thickness and upper mantle viscosity. We describe and apply a new model to a recently augmented data set. New data better constrain both the complex spatio-temporal pattern of the lake load and the crustal deformation response to that load. The history of lake level fluctuations has been significantly refined and somewhat modified. This is due to both more radiocarbon dates from within the Bonneville basin and to an improved calibration of the radiocarbon timescale itself. The data which constrain the crustal deformation pattern consist of ages and shoreline elevations from several hundred points which sample three major levels of Lake Bonneville and corresponding elevations from the high stands of three smaller lakes situated to the west of Lake Bonneville. The geometry of the Earth model incorporates an arbitrary number of layers overlying a half-space, and the rheology of each level can accommodate an arbitrary number of Maxwell viscoelastic elements in parallel. The inverse modeling comprises three complementary approaches: for the simplest configurations, we performed a direct search of the parameter space and delineated the irregular boundary of the subspace of acceptable models. For more complex configurations, we constrained the elastic parameters to their seismically determined values and then solved for viscosity versus depth profiles by either expressing the log(viscosity) versus log(depth) profile as a series of specially constructed orhtogonal polynomials, or by allowing each of 8-10 layers (plus the half-space) to have an independently determined viscosity. We found that the data do not strongly support (nor can they conclusively exclude) a more complex rheology than simple Maxwell viscoelasticity. The orthogonal polynomial solution exhibits an essentially monotonic decrease in viscosity with depth.

Bills, Bruce G.

Machine Learning an Ab-Initio Based Bond-Order Potential for Bismuthene

Bismuthene is a heavy 2D material whose strong spin–orbit coupling and recently observed single-element ferroelectricity have intensified interest in its structural, vibrational, and transport properties. Accurate modeling of these behaviors requires a short-range interatomic potential that can reproduce the underlying bonding physics at a fraction of the computational cost of first-principles methods. However, such a potential is currently unavailable. Here, in this work, we construct a Tersoff bond-order potential for β-bismuthene using a reinforcement-learning framework that integrates a continuous Monte Carlo Tree Search with a simplex-based local optimizer. The optimized parameter sets reproduce first-principles lattice constants, cohesive energy, the equation of state, elastic constants, and phonon dispersion. We validate the models by performing thermal-conductivity calculations and uniaxial fracture simulations our findings confirm the reliability of the resulting models across multiple thermomechanical regimes. Comparison of the three best solutions reveals how differences in pairwise interactions, angular terms, and bond-order behavior govern phonon features and mechanical responses. We demonstrate an interpretable and computationally efficient potential for bismuthene and demonstrate a general reinforcement-learning strategy for developing bond-order models in emerging 2D materials.

deformation

Physicochemical and Performance Characterization of Six Commercial Organic Solvent Nanofiltration Membranes

This work introduces a novel, gradient-free metamaterial design method based on Gaussian process regression to represent the density field of a unit cell. The dimension of the design space is determined by the covariance matrix dimension in the Gaussian process regression. We propose compressing this matrix using an autoencoder, enabling the decoder to generate the density field and effectively reduce the originally large design space to a lower-dimensional subspace. In this compressed space, we employ an active learning method, Bayesian Adaptive Direct Search (BADS), for efficient exploration of the design space. We demonstrate that for simple 2D designs aimed at maximizing unit cell stiffness, our method yields results comparable to those of standard topology optimization. Furthermore, we extend our approach to various mechanical problems, from linear elasticity to hyperelastic large deformation and elasto-plasticity under finite deformation, to 3D metamaterial design. This illustrates the method’s versatility and effectiveness across a range of applications.

Wu, Haoran

Search for numu Disappearance in the Short-Baseline Neutrino Program Utilizing an Exclusive 1mu1p QE-Like Final State

The Short-Baseline Neutrino (SBN) program at Fermilab is searching for neutrino oscillations over a short baseline as a signature of a sterile neutrino with a mass splitting of about 1eV2. Such oscillations would drive the disappearance of muon neutrinos in the Booster Neutrino Beam between the detectors of the SBN Program. We present progress on an analysis to search for muon neutrino disappearance between the SBND and ICARUS detectors (the SBN Program's near and far detectors, respectively). This analysis leverages the one muon, one proton, quasi-elastic-like final state, which provides the best resolution for reconstructing the neutrino energy. The analysis incorporates a comprehensive set of systematic uncertainties in the neutrino flux, interaction, and detector model. This analysis will soon be completed as part of the first oscillation results at SBN.

Rowe, Nathaniel [U. Chicago (main)]

Development and assessment of hierarchical multi-reward reinforcement learning based potential for silicene with state-of-the-art models

We develop a new interatomic force field for Silicene, a 2D material with a buckled hexagonal lattice structure with high polymorphism. We introduce new parameterizations of a Tersoff model using a hierarchical multi-reward reinforcement learning (RL) methodology coupled with a continuous Monte Carlo Tree Search optimization. Our model significantly outperforms existing methods by enhancing the accuracy of predictions for the structural and thermodynamic properties of seven silicene polymorphs-including structure, energy, equation of state, elasticity, and phonon dispersion-when compared to established models. We further make a comprehensive comparison of the various models in predicting the mechanical and thermal properties of silicene. We trace the origin of the improved performance to the description of the angular dependence in the bond-order term, suggesting that modifying the angular terms in short-range models is essential to capture the structural diversity in low dimensional systems.

2D materials

On the geodetic stability of the Goddard Optical Research Facility

Seismic observations of earthquakes and blasts, geologic analysis of Landsat images, and a search of the historical record was examined. However, no evidence for tectonic motion was found. Some faulting is present in the area but no evidence of seismic activity was found. No elastic resonances in the range from 0.3 to 15 Hz were found. It is concluded that, except for ground water induced changes, the facility is stable at least to the 0.5 cm level.

Webster, W. J., Jr.

Clarity through the neutrino fog: constraining new forces in dark matter detectors

The PandaX-4T and XENONnT experiments present indications of Coherent Elastic Neutrino Nucleus Scattering (CEνNS) from 8 B solar neutrinos at 2.6σ and 2.7σ, respectively. This constitutes the first observation of the neutrino “floor” or “fog”, an irreducible background that future dark matter searches in terrestrial detectors will have to contend with. Here, we first discuss the contributions from neutrino–electron scattering and from the Migdal effect in the region of interest of these experiments, and we argue that they are non-negligible. Second, we make use of the recent PandaX-4T and XENONnT data to derive novel constraints on light scalar and vector mediators coupling to neutrinos and quarks. We demonstrate that these experiments already provide world-leading laboratory constraints on new light mediators in some regions of parameter space.

neutrino interactions

Measurement of charged-current quasi elastic-like and inclusive muon (anti-) neutrino interactions using NuMI beam the ICARUS detector

The ICARUS experiment, utilizing Liquid Argon Time Projection Chamber (LArTPC) technology, has been successfully taking physics data at Fermilab since June 2022. The experiment's primary objective is to function as the far detector of the Short Baseline Neutrino program (SBN), searching for hints of physics beyond three-flavour PMNS neutrino oscillations. ICARUS also offers other diverse physics capabilities, including searches beyond the standard model and measurements of cross-sections. In addition to being exposed to the Booster Neutrino (BNB) beamline of the SBN experiment, ICARUS sits 795 m downstream and 5.75 degrees off-axis from the NuMI beam line. Due to the off-axis angle between NuMI and ICARUS, coupled with contributions from both pion and kaon decays to neutrino fluxes, interactions of NuMI neutrinos within ICARUS can be detected over a range of several GeV in energy. Measurements of these interactions present unique opportunities to infer neutrino interaction cross sections on an argon nuclear target within an energy range that overlaps both the SBN oscillation search and a significant portion of the DUNE spectrum. This poster will summarize the current status of muon-neutrino and muon-antineutrino charged current inclusive cross section measurements in ICARUS using the FHC and RHC NuMI sample respectively. Such inclusive measurements provide robust benchmarks for the overall interaction rate and muon kinematics, with reduced dependence on hadronic final-state modeling. The measurement of the muon-antineutrino Argon charged current inclusive cross section is particularly exciting and highly relevant for DUNE, given the scarcity of antineutrino-Argon cross section measurements in the literature. In addition, this poster will highlight ICARUS's first measurement of muon-neutrino Argon charged current mesonless final states using both transverse kinematic imbalance (TKI) variables and muon-proton kinematic variables. These measurements provide sensitivity to nuclear effects, final-state interactions, and nucleon correlations in argon, offering important constraints for improving neutrino interaction modeling for upcoming DUNE.

Roy, Promita [Fermilab; Virginia Tech.]

Piezo-Antenna: An Electromagnetic-Ultrasonic Data Transfer System

Electronic systems contained within sealed metallic enclosures, such as nuclear waste containers where wire penetration is not an option, require a through-wall data transfer technology to communicate. One such technology utilizes piezoelectric ultrasonic transducers to communicate through the barrier using elastic waves. Currently demonstrated ultrasonic through-wall data communication techniques have relied on having a direct interface with the ultrasonic transducers on either side. Here, this work studies the coupling of an antenna to such an ultrasonic communication system. A computationally efficient model of a piezobarrier ultrasonic communication system and antenna using a simplified antenna model and a transfer matrix piezobarrier model is utilized to perform a representative parameter space search. The system efficiency and bandwidth trends are shown for the system parameters as well as operating frequency. The tradeoff between efficiency and bandwidth is also presented. A system configuration within the parameter space is fabricated and demonstrated to achieve a data rate of up to 100 kb/s.

Antenna

Stress analysis method for clearance-fit joints with bearing-bypass loads

Within a multi-fastener joint, fastener holes may be subjected to the combined effects of bearing loads and loads that bypass the hole to be reacted elsewhere in the joint. The analysis of a joint subjected to search combined bearing and bypass loads is complicated by the usual clearance between the hole and the fastener. A simple analysis method for such clearance-fit joints subjected to bearing-bypass loading has been developed in the present study. It uses an inverse formulation with a linear elastic finite-element analysis. Conditions along the bolt-hole contact arc are specified by displacement constraint equations. The present method is simple to apply and can be implemented with most general purpose finite-element programs since it does not use complicated iterative-incremental procedures. The method was used to study the effects of bearing-bypass loading on bolt-hole contact angles and local stresses. In this study, a rigid, frictionless bolt was used with a plate having the properties of a quasi-isotropic graphite/epoxy laminate. Results showed that the contact angle as well as the peak stresses around the hole and their locations were strongly influenced by the ratio of bearing and bypass loads. For single contact, tension and compression bearing-bypass loading had opposite effects on the contact angle. For some compressive bearing-bypass loads, the hole tended to close on the fastener leading to dual contact. It was shown that dual contact reduces the stress concentration at the fastener and would, therefore, increase joint strength in compression. The results illustrate the general importance of accounting for bolt-hole clearance and contact to accurately compute local bolt-hole stresses for combined bearings and bypass loading.

Naik, R. A.

Prospects for Light Dark Matter Searches at Large-Volume Neutrino Detectors

We propose a new approach to search for light dark matter (DM), with keV–GeV mass, via inelastic nucleus scattering at large-volume neutrino detectors such as Borexino, DUNE, Super-K, Hyper-K, and JUNO. The approach uses inelastic nuclear scattering of cosmic-ray boosted DM, enabling a low-background search for DM in these experiments. Large neutrino detectors, with higher thresholds than dark matter detectors, can be used, since the nuclear deexcitation lines are O ( 10 ) MeV . Using a hadrophilic dark-gauge-boson-portal model as a benchmark, we show that the nuclear inelastic channels generally provide better sensitivity than the elastic scattering for a large region of light DM parameter space. Published by the American Physical Society 2024

Dutta, Bhaskar

Aeolian Sand Transport in the Planetary Context: Respective Roles of Aerodynamic and Bed-Dilatancy Thresholds

The traditional view of aeolian sand transport generally estimates flux from the perspective of aerodynamic forces creating the airborne grain population, although it has been recognized that "reptation" causes a significant part of the total airborne flux; reptation involves both ballistic injection of grains into the air stream by the impact of saltating grains as well as the "nudging" of surface grains into a creeping motion. Whilst aerodynamic forces may initiate sand motion, it is proposed here that within a fully-matured grain cloud, flux is actually governed by two thresholds: an aerodynamic threshold, and a bed-dilatancy threshold. It is the latter which controls the reptation population, and its significance increases proportionally with transport energy. Because we only have experience with terrestrial sand transport, extrapolations of aeolian theory to Mars and Venus have adjusted only the aerodynamic factor, taking gravitational forces and atmospheric density as the prime variables in the aerodynamic equations, but neglecting reptation. The basis for our perspective on the importance of reptation and bed dilatancy is a set of experiments that were designed to simulate sand transport across the surface of a martian dune. Using a modified sporting crossbow in which a sand-impelling sabot replaced the bolt-firing mechanism, individual grains of sand were fired at loose sand targets with glancing angles typical of saltation impact; grains were projected at about 80 m/s to simulate velocities commensurate with those predicted for extreme martian aeolian conditions. The sabot impelling method permitted study of individual impacts without the masking effect of bed mobilization encountered in wind-tunnel studies. At these martian impact velocities, grains produced small craters formed by the ejection of several hundred grains from the bed. Unexpectedly, the craters were not elongated, despite glancing impact; the craters were very close to circular in planform. High-speed photography showed them to grow in both diameter and depth after the impactor had ricochetted from the crater site. The delayed response of the bed was "explosive" in nature, and created a miniature ejecta curtain spreading upward and outward for many centimeters for impact of 100-300 micron-diameter grains into similar material. Elastic energy deposited in the bed by the impacting grain creates a subsurface stress regime or "quasi-Boussinesq" compression field. Elastic recovery of the bed occurs by dilatancy; shear stresses suddenly convert the grains from closed to open packing, and grains are consequently able to eject themselves forcefully from the impact site. Random jostling of the grains causes radial homogenization of stress vectors and a resulting circular crater. There is a great temptation to draw parallels with cratering produced by meteorite impacts, but a rigorous search for common modelling ground between the two phenomena has not been conducted at this time. For every impact of an aerodynamically energized grain, there are several hundred grains ejected into the wind for the high-energy transport that might occur on Mars. Many of these grains will themselves become subject to the boundary layer's aerodynamic lift forces (their motion will not immediately die and add to the creep population), and these grains will become indistinguishable from those lifted entirely by aerodynamic forces. As each grain impacts the bed, it will eject even more grains into the flow. A cascading effect will take place, but because it must be finite in its growth, damping will occur as the number of grains set in motion causes mid-air collisions that prevent much of the impact energy from reaching the surface of the bed -thus creating a dynamic equilibrium in a high-density saltation cloud. It is apparent that for a given impact energy, the stress field permits a smaller volume of grains to convert to open packing as the size of the bed grains increases, or as the energy of the "percussive" grain decreases (by decrease in velocity or mass). Thus, the mass of the "repercussive" grain population that is ejected from the impact site becomes a function of the scale of the stress field in relation to the scale of the bed material (self-similarity being applicable if both bed size and energy are simultaneously adjusted). In other words, in a very high energy aeolian system where an aerodynamically raised grain can ballistically raise many more grains, the amount of material lifted into the wind becomes largely a function of a dilatancy threshold. If this threshold is exceeded, grains are repercussively injected into the saltation cloud. The "dilatancy threshold" may be defined in terms of the saltation percussive force required to convert the bed, through elastic response, from a closed to an open packing system. If open packing cannot be created, the grains cannot escape from the impact site, even though the elastic deformation and percussive force may be able to reorganize the grains with respect to one another. As the crossbow experiments showed, for an ever-increasing bed grain size, a point is reached when no material can be moved because the energy of the percussive grain is insufficient to dilate the relatively coarse bed. Although this seems to be stating the obvious -- that too little energy will not cause the bed to splash -- the consequences of exceeding the "splash threshold" by dilatancy are not so obvious for high-energy aeolian transport. It is noted that the force required to elastically dilate the bed has to overcome Coulombic grain attractions such as dipole-dipole coupling, dielectric, monopole, contact-induced dipole attractions, van der Waals forces, molecular monolayer capillary forces, as well as the mechanical interlocking frictional resistance of the grains. On Mars, it is predicted that the dilatancy threshold may be the prime control of grain flux. Additional information is contained in the original.

Marshall, J. R.

Applying transfer matrix method to the estimation of the modal characteristics of the NASA Mini-Mass Truss

It is beneficial to use a distributed parameter model for large space structures because the approach minimizes the number of model parameters. Holzer's transfer matrix method provides a useful means to simplify and standardize the procedure for solving the system of partial differential equations. Any large space structures can be broken down into sub-structures with simple elastic and dynamical properties. For each single element, such as beam, tether, or rigid body, we can derive the corresponding transfer matrix. Combining these elements' matrices enables the solution of the global system equations. The characteristics equation can then be formed by satisfying the appropriate boundary conditions. Then natural frequencies and mode shapes can be determined by searching the roots of the characteristic equation at frequencies within the range of interest. This paper applies this methodology, and the maximum likelihood estimation method, to refine the modal characteristics of the NASA Mini-Mast Truss by successively matching the theoretical response to the test data of the truss. The method is being applied to more complex configurations.

Shen, Ji-Yao

Low-Energy Neutrino-Nucleus Scattering and New Physics

The interactions of low-energy neutrinos with nuclei provide a unique window to explore various Standard Model (SM) and Beyond the Standard Model (BSM) processes. In particular, the recent observation of coherent elastic neutrino-nucleus scattering (CEvNS), predicted over five decades ago, has generated significant interest across disciplines. With its high cross section and suitability for compact detectors, particularly with stopped pion neutrinos, CEvNS offers a powerful probe for light, weakly coupled new physics. Ongoing global experimental efforts now aim to leverage CEvNS to test SM predictions and search for BSM signals, where deviations in event rates or spectra could reveal new physics. We present here an estimate of the number of recoil events obtained from CEvNS using the current and upcoming liquid argon based experiments. Furthermore, the event rate due to the inclusion of neutrino magnetic moment is also discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Theory of Ion-Mediated Segmental Localization, Activated Structural Relaxation, and the Glass Transition in Polymerized Ionic Liquids

Here we combine polymer integral equation theory for structural correlations with a force-level theory for activated segmental relaxation to construct a microscopic theory for how ions modify the onset of segmental localization, the polymer alpha relaxation time, and glass transition temperature, T g , in dry polymerized ionic liquids (PolyILs). Our most important findings concerning the behavior of T g are (i) a weak dependence on anion–cation Coulomb attraction strength due to strong decoupling of ion and segmental dynamics, (ii) strong reduction with increasing mobile ion size due to both plasticization effects and weakening of ion-modified monomer caging, and (iii) increase with backbone rigidity and intrachain dynamic cooperativity. We quantitatively estimate T g variations as ion size and polymer static and dynamic rigidity are widely varied. The experimental data of 19 PolyILs are organized into a specific pattern consistent with the theoretical predictions with glass transition temperatures varying over a very wide range (~250 K) as observed experimentally. Based on the theoretical results, suggestions are made concerning the search for high conductivity Li- or Na-based PolyILs based on further lowering of T g via new polymer synthesis. Calculations of the alpha time as a function of packing fraction reveal the dynamic fragility increases for larger mobile ions, a more flexible backbone, and/or a smaller degree of intrachain dynamic cooperativity, as a consequence of the increasing importance of collective elasticity in determining the activation barrier. An analysis of transient segmental localization and a crossover to activated dynamics reveals similar, but not identical, trends as predicted at the laboratory vitrification timescale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH

Preliminary Investigation of Supernova Neutrino Detection Backgrounds in MicroBooNE

MicroBooNE provides a testbed for studying MeV-scale activity relevant to supernova neutrino detection in LArTPCs. This work focuses on classifying isolated mm-scale energy depositions ( blips ), in contrast to longer track depositions with lengths of ~O(10cm), as possible νₑ CC or elastic scatter candidates from a supernova burst. Cosmogenic blip backgrounds are characterized using CRT-tagged muons and spatial correlations with decay products. Selection cuts are defined for rejecting Tl-208 decay radiogenic blip backgrounds and cosmogenic blip backgrounds; they are based on blip energy and distance from nearby cosmic muon tracks. Results affirm strategies for background rejection and signal efficiency in future low-energy searches, including DUNE.

Binau, Amelia [Indiana U.]