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DOE OSTI2026

Enhanced antineutrino emission from 𝛽 decay in core-collapse supernovae with self-consistent weak decay rates

Nuclear weak-interaction rates are known to exert a prominent effect in the late stages of stellar collapse. Despite their importance, most studies to date on core-collapse supernovae (CCSNe) have focused primarily on the effects of electron captures, neglecting 𝛽 decay contributions. In this work, we present the first CCSNe simulation incorporating global 𝛽 decay rates from a microscopic theory. These are enabled by a large-scale evaluation of both electron capture and 𝛽 decay rates, obtained self-consistently utilizing the relativistic energy density functional theory and finite-temperature quasiparticle random-phase approximation. Including 𝛽 decay leads to a dramatic enhancement of the pre-bounce antineutrino signal as the antineutrino emissivity increases by more than two orders of magnitude and the luminosity by a factor of 50 relative to thermal emission alone, while the average antineutrino energy increases by over 1 MeV. Furthermore, it is expected that these new rates could help us constrain the model uncertainties related to weak-interaction processes, improving the prediction of antineutrino signal during the final stages of stellar death.

Beta decay↗

DOE OSTI2019

Current-phase relations of InAs nanowire Josephson junctions: From interacting to multimode regimes

Gate-tunable semiconductor-superconductor nanowires with superconducting leads form exotic Josephson junctions that are a highly desirable platform for two types of qubits: Those with topological superconductivity (Majorana qubits) and those based on tunable anharmonicity (gatemon qubits). Controlling their behavior, however, requires understanding their electrostatic environment and electronic structure. Here we study gated InAs nanowires with epitaxial aluminum shells. By measuring current-phase relations and comparing them with analytical and numerical calculations, we show that we can tune the number of modes, determine the transparency of each mode, and tune into regimes in which electron-electron interactions are apparent, indicating the presence of a quantum dot. To take into account electrostatic and geometrical effects, we perform microscopic self-consistent Schrodinger-Poisson numerical simulations, revealing the energy spectrum of Andreev states in the junction as well as their spatial distribution. Here, our work systematically demonstrates the effect of device geometry, gate voltage, and phase bias on mode behavior, providing insights into ongoing experimental efforts and predictive device design.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Coproduction of Light and Heavy r-process Elements via Fission Deposition

We apply for the first time fission yields determined across the chart of nuclides from the macroscopic-microscopic theory of the Finite Range Liquid Drop Model to simulations of rapid neutron capture (r-process) nucleosynthesis. With the fission rates and yields derived within the same theoretical framework utilized for other relevant nuclear data, our results represent an important step toward self-consistent applications of macroscopic-microscopic models in r-process calculations. The yields from this model are wide for nuclei with extreme neutron excess. We show that these wide distributions of neutron-rich nuclei, and particularly the asymmetric yields for key species that fission at late times in the r process, can contribute significantly to the abundances of the lighter heavy elements, specifically the light precious metals palladium and silver. Since these asymmetric yields correspondingly also deposit into the lanthanide region, we consider the possible evidence for coproduction by comparing our nucleosynthesis results directly with the trends in the elemental ratios of metal-poor stars rich in r-process material. We show that for r-process enhanced stars palladium over europium and silver over europium display mostly flat trends suggestive of coproduction and compare to the lanthanum over europium trend which is often used to justify robustness arguments in the lanthanide region. We find that such robustness arguments may be extendable down to palladium and heavier and demonstrate that fission deposition is a mechanism by which such a universality or robustness can be achieved.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2020

Concentration and velocity profiles in a polymeric lithium-ion battery electrolyte

Predictive knowledge of ion transport in electrolytes which bridges microscopic and macroscopic length scales is imperative to design new ion conductors and to simulate device performance. Here, we employed a novel approach combining operando X-ray photon correlation spectroscopy, X-ray absorption microscopy, continuum modelling, and molecular dynamics simulations to probe the ion transport in a baseline polymeric lithium-ion battery electrolyte. In a Li/PEO–LiTFSI/Li symmetric cell under polarization, we determined and rationalized microscopic properties including local electrolyte velocities and ion correlations and connected this insight to measured and simulated macroscopic ion concentration gradients. By relating our results across length scales, we suggest a fairly concentration-independent transference number of about 0.2. Our study shows the broad applicability of operando X-ray photon correlation spectroscopy to the understanding of dynamic phenomena.

25 ENERGY STORAGE↗

DOE OSTI2016

Discrete element modeling of indentation tests to investigate mechanisms of CO 2 -related chemomechanical rock alteration

During CO 2 injection into geological formations, petrophysical and geomechanical properties of host formations can be altered due to mineral dissolution and precipitation. Field and laboratory results have shown that sandstone and siltstone can be altered by CO 2 -water mixtures, but few quantitative studies have been performed to fully investigate underlying mechanisms. Based on the hypothesis that CO 2 -water mixtures alter the integrity of rock structure by attacking cements rather than grains, we attempt to explain the degradation of cementation due to long-term contact with CO 2 and water and mechanisms for changes in rock mechanical properties. Many sandstones, including calcite-cemented quartzitic sandstone, chlorite-cemented quartzitic sandstone, and hematite-cemented quartzitic sandstone, contain interparticle cements that are more readily affected by CO 2 -water mixtures than grains. A model that couples the discrete element method and the bonded-particle model is used to perform simulations of indentation tests on synthetic rocks with crystal and random packings. The model is verified against the analytical cavity expansion model and validated against laboratory indentation tests on Entrada sandstone with and without CO 2 alteration. Sensitivity analysis is performed for cementation microscopic parameters including stiffness, size, axial, and shear strength. The simulation results indicate that the CO 2 -related degradation of mechanical properties in bleached Entrada sandstone can be attributed to the reduction of cement size rather than cement strength. Finally, our study indicates that it is possible to describe the CO 2 -related rock alteration through particle-scale mechanisms.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Direct comparison between experiments and dislocation dynamics simulations of high rate deformation of single crystal copper

A long standing challenge in computational materials science is to establish a quantitative connection between the macroscopic properties of plastic deformation with the microscopic mechanisms of dislocations in crystalline materials. Although the discrete dislocation dynamics (DDD) simulation method has been developed for several decades with the goal of addressing this challenge, a one-to-one comparison between the DDD predictions on single crystal stress–strain curves and experimental measurements under identical conditions has not been possible to date. Such a comparison is an essential step towards establishing a dislocation-physics based theory of plasticity and a multiscale framework of the plastic behaviors of crystalline materials. Here we provide direct comparisons between the stress–strain curves of Cu single crystals under high strain rate loading in the [0 0 1] and [0 1 1] directions obtained from miniaturized desktop Kolsky bar experiments and those from DDD simulations under identical loading conditions. With an appropriate set of parameters, DDD simulations can produce stress–strain curves that are in reasonable agreement with the experimental results. However, the dislocation mobility values needed to achieve this agreement are an order of magnitude lower than expected based on previous measurements and atomistic simulations. We hypothesize that this discrepancy could be caused by drag forces from jogs and point defects produced during the plastic deformation. Cross-slip of screw dislocations is also found to be necessary to capture the experimental stress–strain behavior, especially for the [0 1 1] loading direction. Finally, this work provides an example of how direct comparisons between DDD simulations and experimental measurements can provide new insight into the fundamental mechanisms of plastic deformation.

36 MATERIALS SCIENCE↗

DOE OSTI2013

Development of multi-hierarchy simulation model with non-uniform space grids for collisionless driven reconnection

A multi-hierarchy simulation model aimed at magnetic reconnection studies has been developed, in which macroscopic and microscopic physics are solved self-consistently and simultaneously. In this work, the previous multi-hierarchy model by these authors is extended to a more realistic one with non-uniform space grids. Based on the domain decomposition method, the multi-hierarchy model consists of three parts: a magnetohydrodynamics algorithm to express the macroscopic global dynamics, a particle-in-cell algorithm to describe the microscopic kinetic physics, and an interface algorithm to interlock macro and micro hierarchies. For its verification, plasma flow injection is simulated in this multi-hierarchy model and it is confirmed that the interlocking method can describe the correct physics. Furthermore, this model is applied to collisionless driven reconnection in an open system. Magnetic reconnection is found to occur in a micro hierarchy by injecting plasma from a macro hierarchy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2012

COULD COSMIC RAYS AFFECT INSTABILITIES IN THE TRANSITION LAYER OF NONRELATIVISTIC COLLISIONLESS SHOCKS?

There is an observational correlation between astrophysical shocks and nonthermal particle distributions extending to high energies. As a first step toward investigating the possible feedback of these particles on the shock at the microscopic level, we perform particle-in-cell (PIC) simulations of a simplified environment consisting of uniform, interpenetrating plasmas, both with and without an additional population of cosmic rays. We vary the relative density of the counterstreaming plasmas, the strength of a homogeneous parallel magnetic field, and the energy density in cosmic rays. We compare the early development of the unstable spectrum for selected configurations without cosmic rays to the growth rates predicted from linear theory, for assurance that the system is well represented by the PIC technique. Within the parameter space explored, we do not detect an unambiguous signature of any cosmic-ray-induced effects on the microscopic instabilities that govern the formation of a shock. We demonstrate that an overly coarse distribution of energetic particles can artificially alter the statistical noise that produces the perturbative seeds of instabilities, and that such effects can be mitigated by increasing the density of computational particles.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Force Field X: A computational microscope to study genetic variation and organic crystals using theory and experiment

Force Field X (FFX) is an open-source software package for atomic resolution modeling of genetic variants and organic crystals that leverages advanced potential energy functions and experimental data. FFX currently consists of nine modular packages with novel algorithms that include global optimization via a many-body expansion, acid–base chemistry using polarizable constant-pH molecular dynamics, estimation of free energy differences, generalized Kirkwood implicit solvent models, and many more. Applications of FFX focus on the use and development of a crystal structure prediction pipeline, biomolecular structure refinement against experimental datasets, and estimation of the thermodynamic effects of genetic variants on both proteins and nucleic acids. The use of Parallel Java and OpenMM combines to offer shared memory, message passing, and graphics processing unit parallelization for high performance simulations. Overall, the FFX platform serves as a computational microscope to study systems ranging from organic crystals to solvated biomolecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Imaginary Time Propagation on a Quantum Chip

We report evolution in imaginary time is a prominent technique for finding the ground state of quantum many-body systems, and the heart of a number of numerical methods that have been used with great success in quantum chemistry, condensed matter, and nuclear physics. We propose an algorithm to implement imaginary time propagation on a quantum computer. Our algorithm is devised in the context of an efficient encoding into an optimized gate, drawing on the underlying characteristics of the quantum device of a unitary operation in an extended Hilbert space. However, we prove that for simple problems it can also be successfully applied to standard digital quantum machines. This work paves the way for porting quantum many-body methods based on imaginary-time propagation to near-term quantum devices, enabling the future quantum simulation of the ground states of a broad class of microscopic systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2026

KBKit: A Python Toolkit for Kirkwood–Buff Theory from Molecular Dynamics

Thermodynamic properties of liquid mixtures govern processes that range from drug delivery to energy storage, yet extracting these properties from molecular simulations remains challenging. Kirkwood–Buff (KB) theory offers a rigorous route by linking microscopic pair distribution functions to macroscopic free energies, but practical use of the theory has been hindered by two obstacles: (i) the long simulations needed to obtain well-converged Kirkwood-Buff integrals (KBIs) and (ii) the specialized corrections required to translate finite-size data to the thermodynamic limit. $\texttt{KBKit}$ is an open-source Python package that removes these barriers. It automatically computes KBIs and derived thermodynamic quantities from GROMACS input files, applies state-of-the-art finite-size corrections, and provides built-in diagnostic tools to quantify statistical uncertainty. Written with modern software-engineering practices—continuous integration, extensive unit testing, and thorough documentation—$\texttt{KBKit}$ is both reliable and easy to extend. By condensing complex KBI analysis into a few intuitive commands, $\texttt{KBKit}$ enables researchers to incorporate KB theory into routine simulation workflows and accelerate the discovery of solution-phase thermodynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Stability Considerations Using a Microscopic Stability Model Applied to a 2G Thin Film Coated Superconductor

A numerical, finite element simulation of local temperature fields, critical current and transport current distributions is applied to a 2G thin film coated high-temperature superconductor. The focus is on simulation of quenches originating from transport current locally exceeding critical current density. As in previous reports, a statistical treatment of superconductor parameters (critical temperature, current and magnetic field) is applied for this analysis; it shall take into account uncertainties possibly arising from shortcomings in conductor manufacture or during measurements of their properties. The results of the calculations are used as quasi-boundary (driving) conditions for a subsequent transient microscopic numerical stability analysis. Traditionally, stability analysis usually applies analytic stability functions that incorporate conventional, phonon-related timescales, t and disturbances. The question is whether decay of electron pairs and subsequent relaxation of the excited state to a new dynamic equilibrium carrier concentration, the “electron aspect” of the stability problem, under the same disturbances, proceeds on another timescale, t{sup ′}. Is this timescale identical to the traditional (phonon) timescale, t? If not, how large are the differences? The recently reported microscopic stability model, now applied to a thin film conductor, is consulted to find an answer to these questions. A time limit, t{sub Quench}, can be extracted from the simulations, as the time of immediate onset of a quench. This is a new approach in stability considerations since, conventionally, a temperature limit, T < T{sub Crit}, is set as stability criterion. If electrical operation or cooling conditions cannot immediately respond to this challenge, the thin film superconductor, if this time limit is exceeded, will hardly be able to return to zero loss current transport.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Switching off hydrogen-bond-driven excitation modes in liquid methanol

Hydrogen bonding plays an essential role on intermolecular forces, and consequently on the thermodynamics of materials defined by this elusive bonding character. It determines the property of a vital liquid as water as well as many processes crucial for life. The longstanding controversy on the nature of the hydrogen bond (HB) can be settled by looking at the effect of a vanishing HB interaction on the microscopic properties of a given hydrogen-bonded fluid. This task suits the capabilities of computer simulations techniques, which allow to easily switch off HB interactions. We then use molecular dynamics to study the microscopic properties of methanol, a prototypical HB liquid. Fundamental aspects of the dynamics of methanol at room temperature were contextualised only very recently and its rich dynamics was found to have striking analogies with that of water. The lower temperature (200 K) considered in the present study led us to observe that the molecular centre-of-mass dynamics is dominated by four modes. Most importantly, the computational ability to switch on and off hydrogen bonds permitted us to identify which, among these modes, have a pure HB-origin. This clarifies the role of hydrogen bonds in liquid dynamics, disclosing new research opportunities and unexplored interpretation schemes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

I.1 Heavy-Duty Diesel Combustion (Sandia National Laboratories)

Regulatory drivers and market demands for lower pollutant emissions, lower carbon dioxide emissions, and lower fuel consumption motivate the development of cleaner and more fuel-efficient engine operating strategies. Most current production heavy-duty diesel engines use a combination of both in-cylinder and exhaust emissions-control strategies to achieve these goals. The emissions and efficiency performance of in-cylinder strategies depend strongly on flow and mixing processes that can be influenced by using multiple fuel injections. Past work performed under this project showed that adding a second injection can reduce soot to levels below what would have been produced by an unchanged first injection, thereby increasing load while decreasing soot and potentially reducing brake specific fuel consumption. Information characterizing the important in-cylinder processes with multiple injections has been gleaned from ensemble-averaged planar laser-induced incandescence (PLII) imaging visualizing the soot cloud and planar induced fluorescence (PLIF) of OH characterizing the soot oxidation regions. PLII showed a consistent disruption of the first injection soot cloud by the second injection. In conjunction with OH-PLIF, differences in soot oxidation patterns for multiple injections compared to single injections were observed. This understanding was further enhanced in FY20, when high-speed imaging resolving the above-mentioned effects in a single cycle were combined with direct numerical simulations investigating the multiple-injection ignition process on the microscopic level of turbulence and chemistry interaction. In FY21, these findings in conjunction with findings from other researchers published in the scientific literature were composed into a preliminary multiple-injection conceptual model of fuel-mixing, injection and ignition processes. Remaining key research questions were also highlighted. In addition, wall heat flux was investigated experimentally and with numerical simulations to understand the potential of multiple injections to reduce the engine heat losses and further enhance the efficiency.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2025

Efficiently Measuring 𝑑-Wave Pairing and Beyond in Quantum Gas Microscopes

Understanding the mechanism of high-temperature superconductivity is among the most important problems in physics, one for which quantum simulation can provide new insights. However, it remains challenging to characterize superconductivity in existing cold-atom quantum simulation platforms. Here, in this work, we introduce a protocol for measuring a broad class of observables in fermionic quantum gas microscopes, including long-range superconducting pairing correlations (after a repulsive-to-attractive mapping). The protocol only requires global controls followed by site-resolved particle number measurements—capabilities that have been already demonstrated in multiple experiments—and is designed by analyzing the Hilbert space of fermions on two sites. The protocol is sample-efficient and we further optimize our pulses for robustness to experimental imperfections such as lattice inhomogeneity. Our Letter introduces a general tool for manipulating quantum states on optical lattices, enhancing their ability to tackle problems such as high-temperature superconductivity.

Hubbard model↗

DOE OSTI2015

Room temperature deformation mechanisms of alumina particles observed from in situ micro-compression and atomistic simulations.

Aerosol deposition (AD) is a solid-state deposition technology that has been developed to fabricate ceramic coatings nominally at room temperature. Sub-micron ceramic particles accelerated by pressurized gas impact, deform, and consolidate on substrates under vacuum. Ceramic particle consolidation in AD coatings is highly dependent on particle deformation and bonding; these behaviors are not well understood. In this work, atomistic simulations and in situ micro-compressions in the scanning electron microscope, and the transmission electron microscope (TEM) were utilized to investigate fundamental mechanisms responsible for plastic deformation/fracture of particles under applied compression. Results showed that highly defective micron-sized alumina particles, initially containing numerous dislocations or a grain boundary, exhibited no observable shape change before fracture/fragmentation. Simulations and experimental results indicated that particles containing a grain boundary only accommodate low strain energy per unit volume before crack nucleation and propagation. In contrast, nearly defect-free, sub-micron, single crystal alumina particles exhibited plastic deformation and fracture without fragmentation. Dislocation nucleation/motion, significant plastic deformation, and shape change were observed. Simulation and TEM in situ micro-compression results indicated that nearly defect-free particles accommodate high strain energy per unit volume associated with dislocation plasticity before fracture. As a result, the identified deformation mechanisms provide insight into feedstock design for AD.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Resolving the molecular mechanism of cadherin catch bond formation

Classical cadherin Ca(2+)-dependent cell-cell adhesion proteins play key roles in embryogenesis and in maintaining tissue integrity. Cadherins mediate robust adhesion by binding in multiple conformations. One of these adhesive states, called an X-dimer, forms catch bonds that strengthen and become longer lived in the presence of mechanical force. Here we use single-molecule force-clamp spectroscopy with an atomic force microscope along with molecular dynamics and steered molecular dynamics simulations to resolve the molecular mechanisms underlying catch bond formation and the role of Ca(2+) ions in this process. Our data suggest that tensile force bends the cadherin extracellular region such that they form long-lived, force-induced hydrogen bonds that lock X-dimers into tighter contact. When Ca(2+) concentration is decreased, fewer de novo hydrogen bonds are formed and catch bond formation is eliminated

36 MATERIALS SCIENCE↗

DOE OSTI2020

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

Multi-electron, multi-proton transfer is important in a wide spectrum of processes spanning biological, chemical and physical systems. These reactions have attracted significant interest due to both fundamental curiosity and potential applications in energy technology. In this Perspective Review, we shed light on modern aspects of electrode processes in the 21st century, in particular on the recent advances and challenges in multistep electron/proton transfers at solid–liquid interfaces. Ongoing developments of analytical techniques and operando spectrometry at electrode/electrolyte interfaces and reliable computational approaches to simulate complicated interfacial electrochemical reactions enable us to obtain microscopic insights about these complex processes, such as the role of quantum effects in electrochemical reactions. Our motivation in this Perspective Review is to provide a comprehensive survey and discussion of state-of-the-art developments in experiments, materials, and theories for modern electrode process science, as well as to present an outlook for the future directions in this field.

Sakaushi, Ken↗