Argonne National Laboratory

Alkoxyethyl Acetate Electrolytes for High‐Voltage Lithium Metal Batteries

ABSTRACT High‐energy‐density lithium metal batteries (LMBs) require electrolytes that can simultaneously support stable lithium metal anodes and high‐voltage cathodes such as NMC811 operated up to 4.5 V. Here, a molecular engineering strategy is introduced in which a carbonyl gro...

Electric vehicle deployment in India: implications for critical material demand and the role of recycling through 2060

The rapid expansion of India’s on-road vehicle fleet creates opportunities and challenges for future energy systems, particularly for critical material requirements of electric vehicles (EVs). This study develops a bottom-up model of India’s passenger and commercial vehicle fleet...

Phase Behavior of Pentablock Terpolymers Differing in Molecular Architecture and Modified with a Block-Selective Oil

Abstract Thermoplastic elastomer gels constitute a valuable class of composition-tunable materials that are typically fabricated from styrenic ABA triblock copolymers (i) possessing a morphology with A-dispersions in a B-matrix and (ii) physically modified with a B-selective, low...

Machine Learning-Assisted Calibration of Fission Gas Parameters in the DART Code for U-Mo Fuel

Accurate prediction of fission gas swelling in uranium-molybdenum (U-Mo) fuel is essential for fuel qualification. The primary objective of this work is to calibrate fission-gas-related DART parameters such that the model predictions match experimentally observed fission gas bubb...

Electronic Communication Between Ferroelectric Surface Dipoles and Catalytic Active Sites Under Diverse Reaction Conditions

Abstract Dynamic modulation of the electronic environment of catalytic active sites offers a promising route to overcome the limitations of static catalyst design. One possible direction to achieve this goal is to induce catalyst dynamics via rapid inversion of the surface dipole...

Atomic-Level Structures Reveal How a Repurposed 3-Aminopyrazine-2-carboxamide Scaffold Inhibits Mycobacterium tuberculosis Prolyl-tRNA Synthetase

Abstract Tuberculosis (TB) is again the world’s leading cause of death from a single infectious agent. Aminoacyl-tRNA synthetases are essential for protein synthesis and are promising drug targets because bacterial and human enzymes differ. We repurposed a human prolyl-tRNA synth...

Structure of Molten FeCl2 and FeCl3

Abstract Molten iron chlorides are central to emerging energy technologies including electrochemical iron production and redox flow batteries. Optimizing their electrochemical performance and transport properties requires an atomic-scale structural understanding, yet detailed dat...

Supercritical autoignition of methane in an ultra-high-pressure rapid compression machine at up to 160 bar: real-fluid effects and two-stage ignition behavior

Although methane autoignition under ultra-high-pressure and supercritical conditions is highly relevant to advanced high-pressure combustion systems, such conditions have rarely been studied in RCMs. In this work, supercritical methane ignition is investigated in a newly establis...

Geometry-engineered ion transport enables over 4000-h salt-free solar evaporation using Janus electrospun membranes

Abstract Salt accumulation and surface fouling remain major barriers to long-term solar-driven interfacial evaporation. Here we report a geometry-engineered Janus electrospun membrane that integrates asymmetric wetting with structural design to suppress salt buildup. The membrane...

Protocol for DRIFT-EM: Direct wafer retrieval of ultrathin serial sections for volume electron microscopy

Large-volume serial electron microscopy enables reconstructions of neural circuits at synaptic resolution but depends on reliable collection of large libraries of ultrathin sections. Here, we present a low-cost protocol for direct wafer-based section collection. We describe steps...

Combined Experimental and Theoretical Study on Neopentanol Pyrolysis

Abstract The multi-channel, unimolecular dissociation of neopentanol at high temperatures was studied by three experimental methods and a complementary high-level theoretical analysis. In addition to bond dissociation channels leading to radical products, two roaming radical chan...

A quantitative framework for ultrafast ptychography through digital twin control of extreme-ultraviolet beams

Ptychography is a powerful imaging method that has transformed microscopy at large-scale and laboratory facilities. Its combination with extreme-ultraviolet light has enabled tabletop microscopes that visualize nanoscale dynamics and characterize ultrafast pulses. However, the pe...

The Python simulations of chemistry framework: 10 years of an open-source quantum chemistry project

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic-structure theory and quantum chemical method development. This article reviews the major advances since the previous overview in...

AI-coupled HPC Workflow Applications, Middleware and Performance

AI integration is revolutionizing the landscape of HPC simulations, enhancing the importance, use, and performance of AI-coupled HPC workflows. This paper surveys the diverse and rapidly evolving field of AI-driven HPC and provides a common conceptual basis for understanding such...

Direct Observation of a Cross-Coupling Catalyst Intermediate via Single-Molecule Spectroscopy

Abstract Single-molecule measurements on molecular catalysts are uniquely poised to allow observation of unsynchronized chemical dynamics and transient intermediates that are not observable using traditional bulk techniques. However, single-molecule fluorescence spectroscopy is t...

Radon-induced backgrounds in the NEXT-100 experiment

A bstract The NEXT-100 detector at the LSC aims at the first competitive search for the 0 νββ decay using a high-pressure 136 Xe electroluminescent time projection chamber. The first low-background run of NEXT-100 at 3.95 bar has been devoted to the measurement of the radon-induc...

Beyond Planar Graphene: Roughness‐Conforming Microlaminates Enable Superior Heat Removal

ABSTRACT The escalating cooling demands of high‐heat‐flux electronic systems require materials that deliver efficient heat spreading, phase‐change enhancement, and scalable manufacturability—capabilities rarely found simultaneously on a single platform. Here, we introduce a micro...

Les Houches study on inclusive jet production at NNLO+NNLL

Jet production at the LHC is a powerful probe of QCD, making it ideal for precision tests and determinations of QCD parameters such as parton distribution functions and the strong coupling constant. To make the most of the abundant jet production data collected at the LHC, precis...

ORCHA: A performance portability system for extreme heterogeneity

Heterogeneity is the prevalent trend in the rapidly evolving high-performance computing (HPC) landscape in both hardware and application software. The diversity in hardware platforms, currently comprising various accelerators and a future possibility of specializable chiplets, po...

Ionic gel-mediated synthesis of nanostructured chiral 2D halide perovskites with amplified chiroptical response

Abstract Chiroptical properties in metal halide perovskites typically arise from asymmetric crystal structures induced by chiral organic molecules during synthesis or chiral additives. However, the synthesis of two-dimensional chiral halide perovskites with sufficiently high diss...