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At least 451 records · Page 25

Multiscale Imaging of Nuclear Deformation at the Electron-Ion Collider

We show within the Color Glass Condensate framework that exclusive vector meson production at high energy is sensitive to the geometric deformation of the target nucleus at multiple length scales. Studying e+U collisions and varying the deformation of the uranium target, we demonstrate that larger deformations result in enhanced incoherent vector meson production cross sections. Further, different multipole deformation parameters affect different regions of transverse momentum transfer. Employing JIMWLK evolution to study the Bjorken-x dependence of our results, we find that the ratio of incoherent to coherent cross sections decreases with decreasing x, largely independently of the quadrupole deformation of the target. Comparing results for the same process using 20 Ne targets with 16 O targets, we find that differences in deformation are clearly visible in the incoherent cross section. These findings show that certain observables at the Electron-Ion Collider are very sensitive to nuclear structure. Consequently, deformations need to be taken into account when interpreting experimental results. More importantly, this also means that |t|-differential diffractive vector meson production could become a powerful tool, enabling the most direct measurements of nuclear structure at different length scales, ranging from nuclear deformation at low |t| to nucleon and subnucleon-size scales at higher |t|.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Deep learning-based spatio-temporal estimate of greenhouse gas emissions using satellite data

Accurate estimation of greenhouse gases (GHGs) emissions is very important for developing mitigation strategies to climate change by controlling and reducing GHG emissions. This project aims to develop multiple deep learning approaches to estimate anthropogenic greenhouse gas emissions using multiple types of satellite data. NO2 concentration is chosen as an example of GHGs to evaluate the proposed approach. Two sentinel satellites (sentinel-2 and sentinel-5P) provide multiscale observations of GHGs from 10-60m resolution (sentinel-2) to ~kilometer scale resolution (sentinel-5P). Among multiple deep learning (DL) architectures evaluated, two best DL models demonstrate that key features of spatio-temporal satellite data and additional information (e.g., observation times and/or coordinates of ground stations) can be extracted using convolutional neural networks and feed forward neural networks, respectively. In particular, irregular time series data from different NO 2 observation stations limit the flexibility of long short-term memory architecture, requiring zero-padding to fill in missing data. However, deep neural operator (DNO) architecture can stack time-series data as input, providing the flexibility of input structure without zero-padding. As a result, the DNO outperformed other deep learning architectures to account for time-varying features. Overall, temporal patterns with smooth seasonal variations were predicted very well, while frequent fluctuation patterns were not predicted well. In addition, uncertainty quantification using conformal inference method is performed to account for prediction ranges. Overall, this research will lead to a new groundwork for estimating greenhouse gas concentrations using multiple satellite data to enhance our capability of tracking the cause of climate change and developing mitigation strategies.

54 ENVIRONMENTAL SCIENCES↗

Molecular Rotations, Multiscale Order, Hyperuniformity, and Signatures of Metastability during the Compression/Decompression Cycles of Amorphous Ices

We model, via large-scale molecular dynamics simulations, the isothermal compression of low-density amorphous ice (LDA) to generate high-density amorphous ice (HDA) and the corresponding decompression extending to negative pressures to recover the low-density amorphous phase (LDA HDA ). Both LDA and HDA are nearly hyperuniform and are characterized by a dynamical HBN, showing that amorphous ices are nonstatic materials and implying that nearly hyperuniformity can be accommodated in dynamical networks. In correspondence with both the LDA-to-HDA and the HDA-to-LDA HDA phase transitions, the (partial) activation of rotational degrees of freedom activates a cascade effect that induces a drastic change in the connectivity and a pervasive reorganization of the HBN topology which, ultimately, break the samples’ hyperuniform character. Key to this effect is the rapid rate at which changes occur, and not their magnitude. The inspection of structural properties from the short- to the long-range shows that signatures of metastability are present at all length-scales, hence providing further solid evidence in support of the liquid–liquid critical point scenario. LDA and LDA HDA differ in terms of HBN and structural properties, implying that they are distinct low-density glasses. Our work unveils the role of molecular rotations in the phase transitions between amorphous ices and shows how the unfreezing of rotational degrees of freedom generates a cascade effect that propagates over multiple length-scales. Our findings greatly improve our basic understanding of water and amorphous ices and can potentially impact the field of molecular network-forming materials at large.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

A boundary-based approach to the multiscale microstructural characterization of a W-Ni-Fe tungsten heavy alloy

Here, a combination electron backscattered diffraction and transmission electron microscopy based approach has been implemented to study the effects of purposefully introduced anisotropy in a tungsten heavy alloy (WHA) through hot-rolling. Particular attention has been paid to changes in number and proportion of various boundary types from a quantitative standpoint; incorporating qualitative behavioral observations from prior analyses to generate experimentally-validated bases for the examination and application of a microstructure which exhibits an optimal balance of strength and ductility. It is asserted that a combination of increased temperatures during rolling and additional isothermal hold time for the post-rolling annealing steps may lead to a reduction in unfavorable textural components due to rolling in the W-phase and a decrease in premature fracture due to W-W microcracking respectively. This is expected to further increase the proportion of interphase boundaries and improve the ductility of these rolled structures, producing a superior rolled WHA microstructure.

36 MATERIALS SCIENCE↗

Multiscale computational understanding and growth of 2D materials: a review

Abstract The successful discovery and isolation of graphene in 2004, and the subsequent synthesis of layered semiconductors and heterostructures beyond graphene have led to the exploding field of two-dimensional (2D) materials that explore their growth, new atomic-scale physics, and potential device applications. This review aims to provide an overview of theoretical, computational, and machine learning methods and tools at multiple length and time scales, and discuss how they can be utilized to assist/guide the design and synthesis of 2D materials beyond graphene. We focus on three methods at different length and time scales as follows: (i) nanoscale atomistic simulations including density functional theory (DFT) calculations and molecular dynamics simulations employing empirical and reactive interatomic potentials; (ii) mesoscale methods such as phase-field method; and (iii) macroscale continuum approaches by coupling thermal and chemical transport equations. We discuss how machine learning can be combined with computation and experiments to understand the correlations between structures and properties of 2D materials, and to guide the discovery of new 2D materials. We will also provide an outlook for the applications of computational approaches to 2D materials synthesis and growth in general.

Momeni, Kasra↗

Unravelling Microstructure Selection in an Additively Manufactured Eutectic High‐Entropy Alloy

High-entropy alloys (HEAs) are promising candidates for advanced structural applications due to their excellent mechanical properties. Additive manufacturing (AM), with its rapid solidification conditions, enables the creation of unique nonequilibrium microstructures. To fully leverage the synergy between AM and HEAs, understanding how processing affects structure and properties is essential. Here, how solidification rate influences microstructure evolution and phase transformation pathway in laser additively manufactured AlCrFe2Ni2 eutectic HEAs is investigated. By increasing the laser scan speed and hence the solidification rate, distinct solidification modes evolving from coupled eutectic to anomalous eutectic and eventually to single-phase solidification are revealed. These transitions result in distinct microstructures and a wide range of mechanical properties. Thermodynamic modeling and molecular dynamics simulations reveal that low cooling rates allow for sufficient atomic diffusion and phase separation, facilitating coupled eutectic growth. In contrast, rapid cooling suppresses diffusion and destabilizes the solid–liquid interface, promoting anomalous or single-phase solidification. This integrated experimental and computational approach provides a multiscale understanding of solidification mechanisms in HEAs and underscores how kinetic effects can over-ride thermodynamic predictions under nonequilibrium conditions. Furthermore, these results demonstrate that AM can serve as a powerful tool to design HEAs with tailored microstructures and properties.

36 MATERIALS SCIENCE↗

Magnetopause Reconnection as Influenced by the Dipole Tilt Under Southward IMF Conditions: Hybrid Simulation and MMS Observation

Abstract Using a three‐dimensional (3‐D) global‐scale hybrid code, the Magnetospheric Multiscale (MMS) reconnection event around 02:13 UT on 18 November 2015, highlighted in the Geospace Environment Modeling (GEM) Dayside Kinetic Challenge, is simulated, in which the interplanetary magnetic field (IMF) points southward and the geomagnetic field has a −27° dipole tilt angle. Strong southward plasma jets are found near the magnetopause as a result of the dayside reconnection. Our results indicate that the subsolar magnetopause reconnection X line shifts from the subsolar point toward the Northern Hemisphere due to the effect of the tilted geomagnetic dipole angle, consistent with the MMS observation. Subsequently, the reconnection X lines or sites and reconnection flux ropes above the equator propagate northward along the magnetopause. The formation and global distribution of the X lines and the structure of the magnetopause reconnection are investigated in detail with the simulation. Mirror mode waves are also found in the middle of the magnetosheath downstream of the quasi‐perpendicular shock where the plasma properties are consistent with the mirror instability condition. As a special outcome of the GEM challenge event, the spatial and temporal variations in reconnection, the electromagnetic power spectra, and the associated D‐shaped ion velocity distributions in the simulated reconnection event are compared with the MMS observation.

Guo, Zhifang↗

Beyond Mass and Multiscale Environments: What Shapes Low Surface Brightness Galaxies? Evidence from MaNGA

The origin of low surface brightness (LSB) galaxies remains a key open question in galaxy formation, reflecting the balance between internal mechanisms and environmental influence. Using MaNGA integral-field spectroscopy, we investigate whether LSB and high surface brightness (HSB) galaxies of comparable stellar mass (9 < logM * < 10) occupy distinct environments or differ primarily through internal evolution. Our late-type sample comprises 113 central and 29 satellite LSB galaxies, and 374 central and 142 satellite HSB galaxies. We characterize environments on scales from ∼100 kpc to 10 Mpc, analyzing radial profiles of stellar mass surface density (Σ * ), star formation activity, and gas-phase metallicity. Central LSB and HSB galaxies inhabit similarly low-density large-scale (>200 kpc) environments, but LSB galaxies are more isolated on small scales (∼100 kpc). Even after matching in stellar mass and environment, LSB galaxies show systematically lower Σ * , Σ SFR , and metallicities, often hosting diffuse, weakly star-forming bulges embedded in extended disks. These results indicate that LSB structure and star formation are not primarily governed by a large-scale environment or halo mass. While secondary halo properties such as spin, concentration, or gas accretion history are often invoked, their environmental dependence appears weak. Instead, LSB–HSB differences for centrals likely reflect divergent assembly or interaction histories and internal processes—such as angular momentum-driven disk evolution or inefficient gas conversion—largely decoupled from a large-scale environment. Nonetheless, the environment still influences the observed star formation and chemical differences between central and satellite LSB galaxies.

Shen, Mengting [Xiamen University (China); SDSS Co↗

Multiscale modeling-enabled design of multifunctional composites

This study aims to create a comprehensive model that considers multiple scales and physics for predicting the electromechanical behavior of fiber-reinforced composites enhanced with barium titanate (BaTiO3). In our earlier work, we have demonstrated that depositing BaTiO3 microparticles of 200-nm-diameter, on fiber surfaces during fiber-reinforced composite fabrication enhances mechanical strength, passive self-sensing, and energy harvesting properties. The key is to carefully control the microparticle concentration to prevent agglomeration. Since the particles are micron-sized, understanding how agglomeration affects the composites' electromechanical properties is crucial for guiding such multifunctional materials’ design. This study introduces a micromechanics-based approach to explore the impact of microparticle dispersion on the bulk composites' electromechanical properties. Insights gained from this investigation are applied in experiments, enabling accurate predictions of mechanical and self-sensing responses in BaTiO3-enhanced fiber-reinforced composites. Micro-level findings from this computational approach can be integrated into larger continuum models to comprehensively capture the electromechanical behavior of the composite structures at bulk scale. The proposed model is validated by comparing predictions with experimental results, accounting for the nonlinear mechanical and electromechanical behaviors of constituent materials. Consequently, this computational model serves as a digital platform for efficiently designing multifunctional composites.

Gupta, Sumit↗

Computational Advances in Ionic Liquid Applications for Green Chemistry: A Critical Review of Lignin Processing and Machine Learning Approaches

The valorization and dissolution of lignin using ionic liquids (ILs) is critical for developing sustainable biorefineries and a circular bioeconomy. This review aims to critically assess the current state of computational and machine learning methods for understanding and optimizing IL-based lignin dissolution and valorization processes reported since 2022. The paper examines various computational approaches, from quantum chemistry to machine learning, highlighting their strengths, limitations, and recent advances in predicting and optimizing lignin-IL interactions. Key themes include the challenges in accurately modeling lignin’s complex structure, the development of efficient screening methodologies for ionic liquids to enhance lignin dissolution and valorization processes, and the integration of machine learning with quantum calculations. These computational advances will drive progress in IL-based lignin valorization by providing deeper molecular-level insights and facilitating the rapid screening of novel IL-lignin systems.

09 BIOMASS FUELS↗

Effects of Cooling Rates on Self-Reinforced Polyethylene Composites via Multiscale Experimental Characterizations

This study investigates cooling rate effects on self-reinforced polyethylene composites (PE-SRCs), focusing on macroscopic thermal and mechanical properties, and micro- to sub-micron morphologies. Unlike conventional fiber-reinforced composites (e.g., carbon and glass fiber based), cooling rate effects on SRCs remain less studied. PE-SRCs were fabricated from ultrahigh molecular weight polyethylene (UHMWPE) fabric and high-density polyethylene (HDPE) matrix with cooling rates from 0.76°C/min to 425°C/min. Tensile properties, including modulus (~9.5 GPa), strength (~360 MPa), and ultimate elongation (~6%), showed no significant cooling rate dependence. However, thermal analysis revealed melting temperature of HDPE matrix decreased from ~130°C to ~126.5°C with total crystallinity reducing from 84% to 75%. Wide-angle X-ray scattering confirmed decreasing crystallinity but at lower values (67%–59%), as thermal analysis might overestimate crystallinity. Small-angle X-ray scattering showed long period decreased from 24.3 to 17.4 nm, attributed to thinner lamellae and closer packing, suggesting limited crystal growth and faster nucleation. While cooling rates alter melting point and crystalline structures of HDPE matrix, these changes do not translate to substantial impact on macroscale mechanical properties of PE-SRCs. This insensitivity might be related to low interfacial shear strength at PE/PE interfaces, enabling process optimization while maintaining mechanical performance.

Cooling rate↗

Nontraditional Approaches To Enable High-Energy and Long-Life Lithium–Sulfur Batteries

In this study, lithium-sulfur (Li-S) batteries are promising for automotive applications due to their high theoretical energy density (2600 Wh/kg). In addition, the natural abundance of sulfur could mitigate the global raw material supply chain challenge of commercial lithium-ion batteries that use critical elements, such as nickel and cobalt. However, due to persistent polysulfide shuttling and uncontrolled lithium dendrite growth, Li-S batteries using nonencapsulated sulfur cathodes and conventional ether-based electrolytes suffer from rapid cell degradation upon cycling. Despite significant improvements in recent decades, there is still a big gap between lab research and commercialization of the technology. To date, the reported cell energy densities and cycling life of practical Li-S pouch cells remain largely unsatisfactory. Traditional approaches to improving Li-S performance are primarily focused on confining polysulfides using electronically conductive hosts. However, these micro- and mesoporous hosts suffer from limited pore volume to accommodate high sulfur loading and the associated volume change during cycling. Moreover, they fail to balance adsorption-conversion of polysulfides during charge-discharge, leading to the formation of massive dead sulfur. Such hosts are themselves electrochemically inactive, which decreases the practical energy density. In contrast, a series of nontraditional approaches, paired with advances in multiscale mechanistic understanding, have recently demonstrated exciting performance outcomes not only in conventional coin cells but also in practical pouch cells. In this Account, we first introduce our novel cathode design strategies to overcome polysulfide shuttling and sluggish redox kinetics in thick S cathodes via selenium-sulfur chemistry and cathode host engineering. Next, we gain a mechanistic understanding of Li-S batteries in various types of electrolytes via a series of spectroscopic, nuclear magnetic resonance, and electrochemical methods. Meanwhile, a novel cathode solid electrolyte interphase encapsulation strategy via nonviscous highly fluorinated ether-based electrolyte is introduced. The established selection rule by investigating how solvating power retards the shuttle effect and induces robust cathode/solid-electrolyte interphase formation is also included. We then discuss how the synergistic interactions between rational cathode structures and electrolytes can be exploited to tailor the reaction pathways and kinetics of S cathodes under high mass loading and lean electrolyte conditions. In addition, a novel interlayer design to simultaneously overcome degradation processes (polysulfide shuttling and lithium dendrite formation) and accelerate redox reaction kinetics is presented. Finally, this Account concludes with an overview of the challenges and strategies to develop Li-S pouch cells with high practical energy density, long cycle life, and fast-charging capability.

25 ENERGY STORAGE↗

Effect of a micro-scale dislocation pileup on the atomic-scale multi-variant phase transformation and twinning

In this paper, we perform concurrent atomistic–continuum (CAC) simulations to assess the contribution of the internal stress induced by the microscale dislocation pileup at an atomically structured interface to the atomic-scale phase transformations (PTs), reverse PTs, and twinning. The main novelty of this work is to unify the atomistic description of the interface and the coarse-grained (CG) description of the lagging dislocations away from the interface within one single framework. Our major findings are: (a) the interface dynamically responds to a pileup by forming steps/ledges, the height of which is proportional to the number of dislocations arriving at the interface; (b) the pileup-induced internal stress concentration profile follows neither the classical Eshelby model nor the super-dislocation model alone, but a combination of them; (c) when the pre-sheared sample is compressed, a direct square-to-hexagonal PT occurs ahead of the pileup tip and eventually grows into a wedge shape. The two variants of the hexagonal phases form a twin with respect to each other; (d) upon a further increase of the loading, part of the newly formed hexagonal phase transforms back to the square phase. The square product phase resulting from this reverse PT forms a twin with respect to the initial square phase. All phase boundaries (PBs) and twin boundaries (TBs) are stationary and correspond to zero thermodynamic Eshelby driving forces; and (e) the microscale dislocation pileup-induced internal shear stress and the structural change at the atomic-scale interface reduces the stress required for initiating a PT by a factor of 5.5, comparing with that in the sample containing no dislocations. This work is the first characterization of the behavior of PTs/twinning resulting from the reaction between a microscale dislocation slip and an atomically structured interface. In conclusion, the gained knowledge will advance our understanding of how the multi-phase material behaves in many complex physical processes, such as the synthesis of multi-phase high-entropy alloys or superhard ceramics under high-pressure torsion, deep mantle earthquakes in geophysics, and so on, which all involve dislocation slip, PTs, twinning, and their interactions across from the atomistic to the microscale and beyond.

36 MATERIALS SCIENCE↗

Spin correlations in the nematic quantum disordered state of FeSe

The quantum-disordered state in FeSe, intertwined with superconductivity and nematicity, has been a research focus in iron-based superconductors. However, the intrinsic spin excitations across the entire Brillouin zone in detwinned FeSe, crucial for understanding its magnetism and superconductivity, have remained unresolved. Using inelastic neutron scattering, we reveal that stripe spin excitations (Q = (1, 0)/(0, 1)) exhibit the C 2 symmetry, while Néel spin excitations (Q = (1, 1)) retain C 4 symmetry within the nematic state. Temperature-dependent differences between Q = (1, 0) and (0, 1) spin excitations above the structural transition unambiguously reveals the nematic quantum disordered state. Comparison with NaFeAs suggests the Néel excitations originate from enhanced 3d xy orbital correlations. Modeling the stripe dispersions using a J 1 -K-J 2 Heisenberg Hamiltonian, we establish a spin-interaction phase diagram, positioning FeSe near a crossover regime between the antiferroquadrupolar, Néel, and stripe orders. Our results provide key insights into the microscopic spin interactions and their role in the intertwined orders in iron-based superconductors.

Electronic properties and materials↗

Computed Tomography Scanning and Geophysical Measurements of Appalachian Basin Core from the Jones and Laughlin #1 Well, Beaver County, PA

The computed tomography (CT) facilities and the Multi-Sensor Core Logger (MSCL) at the National Energy Technology Laboratory (NETL) in Morgantown, West Virginia, were used to characterize Appalachian Basin core from Beaver County, Pennsylvania. The primary impetus of this work is a collaboration between the U.S. Department of Energy (DOE) and the Pennsylvania Geological Survey to characterize and make publicly available core information from the Onondaga-Huntersville formations of the Appalachian Basin. This stratigraphic well and the core data produced in this report will aid in understanding the structural complexities of the Onondaga-Huntersville formations. The resultant datasets are presented in this report and can be accessed from NETL's Energy Data eXchange (EDX) online system using the following link: https://edx.netl.doe.gov/dataset/jonesandlaughlin1well. All equipment and techniques used were non-destructive, enabling future examinations and analyses to be performed on these cores. Fractures, discontinuities, and millimeter-scale features were readily detectable with imaging performed with the NETL medical CT scanner over the entire core. Qualitative analysis of the medical CT images, coupled with X-ray fluorescence (XRF), and magnetic susceptibility measurements from the MSCL were useful in identifying zones of interest for further study. Targeted higher resolution CT scanning of select sections was performed with NETL’s micro-CT scanner. The combination of methods used provides a multiscale analysis of the core; the resulting macro and micro descriptions are relevant to many subsurface energy related examinations traditionally performed at NETL.

58 GEOSCIENCES↗

Molecular insights into CO 2 -to-bicarbonate transformation in functionalized anion exchange ionomers for electrochemical separations

Bipolar membrane (BPM) electrochemical processes are a promising platform for carbon dioxide (CO 2 ) separations, but the molecular level thermodynamic and kinetic understanding of CO 2 -to-bicarbonate (HCO 3 − ) transformation remain poorly understood. This study employs a multiscale computational approach to systematically explore the adsorption and reactive transformation of CO 2 in five anion exchange ionomer systems. Classical molecular dynamics (MD) simulation results demonstrate that polymers with imidazolium groups significantly reduce CO 2 diffusion and enhance (OH − )–CO 2 interactions due to stronger electrostatic and π-interactions. Compared to the commonly used quaternary ammonium ionomers, imidazolium-functionalized ionomers show improved CO 2 proximity and interaction strength. Ab initio MD and density functional theory (DFT) calculations reveal that the benzyl-substituted imidazolium (IM-Ben) substantially reduces the energy barrier for HCO 3 − formation (∼72 meV lower) compared to the alkyl-substituted IM-nBu, while also mitigating imidazolium deprotonation under moderate hydration conditions. Transition state analysis shows IM-Ben forms more extensive hydrogen-bonding networks, which stabilize the transition state structure and contribute to a lower energy barrier for bicarbonate formation. These findings highlight the advantage of the adjacent benzyl moiety in enabling efficient CO 2 -to-bicarbonate transformation via hydrated hydroxide ion counterions, offering mechanistic insights and clear molecular design principles for optimizing anion exchange ionomers at bipolar membrane interfaces for electrochemical CO 2 separation applications.

Bipolar membranes, Reactive transformation of CO2,↗

Multilevel Robustness for 2D Vector Field Feature Tracking, Selection and Comparison

Abstract Critical point tracking is a core topic in scientific visualization for understanding the dynamic behaviour of time‐varying vector field data. The topological notion of robustness has been introduced recently to quantify the structural stability of critical points, that is, the robustness of a critical point is the minimum amount of perturbation to the vector field necessary to cancel it. A theoretical basis has been established previously that relates critical point tracking with the notion of robustness, in particular, critical points could be tracked based on their closeness in stability, measured by robustness, instead of just distance proximity within the domain. However, in practice, the computation of classic robustness may produce artifacts when a critical point is close to the boundary of the domain; thus, we do not have a complete picture of the vector field behaviour within its local neighbourhood. To alleviate these issues, we introduce a multilevel robustness framework for the study of 2D time‐varying vector fields. We compute the robustness of critical points across varying neighbourhoods to capture the multiscale nature of the data and to mitigate the boundary effect suffered by the classic robustness computation. We demonstrate via experiments that such a new notion of robustness can be combined seamlessly with existing feature tracking algorithms to improve the visual interpretability of vector fields in terms of feature tracking, selection and comparison for large‐scale scientific simulations. We observe, for the first time, that the minimum multilevel robustness is highly correlated with physical quantities used by domain scientists in studying a real‐world tropical cyclone dataset. Such an observation helps to increase the physical interpretability of robustness.

97 MATHEMATICS AND COMPUTING↗