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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Comparative genomic and phenotypic characterization of invasive non-typhoidal Salmonella isolates from Siaya, Kenya

Non-typhoidal Salmonella (NTS) is a major global health concern that often causes bloodstream infections in areas of the world affected by malnutrition and comorbidities such as HIV and malaria. Developing a strategy to control the emergence and spread of highly invasive and antimicrobial resistant NTS isolates requires a comprehensive analysis of epidemiological factors and molecular pathogenesis. Here, we characterize 11 NTS isolates that caused bloodstream infections in pediatric patients in Siaya, Kenya from 2003–2010. Nine isolates were identified as S . Typhimurium sequence type 313 while the other two were S . Enteritidis. Comprehensive genotypic and phenotypic analyses were performed to compare these isolates to those previously identified in sub-Saharan Africa. We identified a S . Typhimurium isolate referred to as UGA14 that displayed novel plasmid, pseudogene and resistance features as compared to other isolates reported from Africa. Notably, UGA14 is able to ferment both lactose and sucrose due to the acquisition of insertion elements on the pKST313 plasmid. These findings show for the first time the co-evolution of plasmid-mediated lactose and sucrose metabolism along with cephalosporin resistance in NTS further elucidating the evolutionary mechanisms of invasive NTS phenotypes. These results further support the use of combined genomic and phenotypic approaches to detect and characterize atypical NTS isolates in order to advance biosurveillance efforts that inform countermeasures aimed at controlling invasive and antimicrobial resistant NTS.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Nanomechanical investigation of the interplay between pore morphology and crack orientation of amorphous silica

Porous amorphous silica (a-SiO 2 ) is of both fundamental and practical interests, as they exhibit a large specific surface area and tunable porous network. However, the brittle nature of a-SiO 2 and the presence of pre-existing cracks at both micro- and nano-scales lead to complex mechanical behavior. Here, we systematically investigate the effects of pre-existing crack and its orientation on the mechanical properties of a-SiO 2 with varying pore shapes using reactive molecular dynamics simulations. We demonstrate that pore shape will primarily influence the Young’s modulus (E) and critical energy release rate (G IC ). We further investigate the impact of pore shape and crack orientation by local characterization of the structural parameters. By defining the high stress and inter-mediate regions, the overall mechanical properties are found to be greatly influenced by the pore shape which can be reflected through the spatial distribution of von Mises stress. Overall, G IC is found to increase with the increase of ligament length (also known as pore wall thickness). Meanwhile, the effect of the pre-existing crack on the crack propagation process is confirmed by analyzing the density distribution evolution. These results highlight the interplay between pore morphology and crack orientation in controlling the fracture behaviors in brittle porous materials.

42 ENGINEERING↗
DOE OSTI2026

Out-of-time-order correlators bridge classical transport and quantum dynamics

The out-of-time-order correlator (OTOC) has emerged as a central tool for quantifying decoherence across wide-ranging physical platforms. Here, we demonstrate its direct measurement in a classical ensemble using nuclear magnetic resonance with a modulated gradient spin echo sequence and extend the method into a multidimensional correlation to track exchange phenomena. Position is encoded through magnetic field gradients and momentum through the velocity autocorrelation function, enabling experimental access to OTOCs for proton motion confined within the self-similar lattice of the metal–organic framework MOF-808. Here, water confined to specified geometries within the MOF pores gives rise to spatially distinct diffusive eigenmodes with characteristic relative entropies. We demonstrate that periodic radio frequency driving combined with gradient modulation yields entropy evolution through the selection of distinct diffusion modes. Frequency-resolved diffusion spectra connect these entropy dynamics to classical heat exchange laws, revealing how operational features of quantum systems are mirrored in confined, macroscopic spin ensembles.

Fricke, Sophia N. [University of California, Berke↗
DOE OSTI2026

A new self-adaptive reconstruction method to identify defects through Wigner–Seitz approach

A new self-adaptive reconstruction method based on local atomic structure at any given molecular dynamics (MD) step has been developed in this article. The method can be used in Wigner–Seitz defect analysis approach to correctly and efficiently explore the information of both point defects and complex defect clusters (e.g. dislocation loops and voids) formed after a displacement cascade where the cascade interacts with grain boundaries and/or dislocations. The algorithm and validation are provided in detail. Results for identification of radiation defects during and after cascades interacting with a dislocation network show that the new method can well recognize all simple and complex defects and defect clusters. Thus, this new method provides a totally new way to explore the density and size of radiation defects at atomic scale after complex MD evolution processes, providing correct information to understand and predict radiation damage in materials through atomic simulations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Coulomb blockade effects in a topological insulator grown on a high- T c cuprate superconductor

The evidence for proximity-induced superconductivity in heterostructures of topological insulators and high- T c cuprates has been intensely debated. We use molecular-beam epitaxy to grow thin films of topological insulator Bi 2 Te 3 on a cuprate Bi 2 Sr 2 CaCu 2 O 8+x , and study the surface of Bi 2 Te 3 using low-temperature scanning tunneling microscopy and spectroscopy. In few unit-cell thick Bi 2 Te 3 films, we find a V-shaped gap-like feature at the Fermi energy in d I /d V spectra. By reducing the coverage of Bi 2 Te 3 films to create nanoscale islands, we discover that this spectral feature dramatically evolves into a much larger hard gap, which can be understood as a Coulomb blockade gap. This conclusion is supported by the evolution of d I /d V spectra with the lateral size of Bi 2 Te 3 islands, as well as by topographic measurements that show an additional barrier separating Bi 2 Te 3 and Bi 2 Sr 2 CaCu 2 O 8+x . We conclude that the prominent gap-like feature in d I /d V spectra in Bi 2 Te 3 films is not a proximity-induced superconducting gap. Instead, it can be explained by Coulomb blockade effects, which take into account additional resistive and capacitive coupling at the interface. Our experiments provide a fresh insight into the tunneling measurements of complex heterostructures with buried interfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Ultrafast x-ray scattering of photodissociation dynamics in 2-iodothiophene

Here, a time-resolved x-ray scattering (TRXS) investigation of the photodissociation dynamics of gas-phase 2-iodothiophene molecules following 252 nm excitation is presented. Structural evolution of the molecule and dynamical information on the resulting photofragments were captured using femtosecond x-ray free-electron laser pulses. Two dissociation pathways were identified, arising via excitation to ππ* and (n/π)σ* states, respectively, yielding distinct interfragment recoil velocities of ∼6.4 Åps −1 and 17.0 Åps −1 . A comparison of asymptotic scattering data with simulated patterns indicates that the thiophene ring remains closed following dissociation at this wavelength. Modeling the experimental data yields a branching ratio of ∼3:1 in favor of the high velocity channel. These findings demonstrate the capability of TRXS to disentangle concurrent ultrafast reaction pathways and provide detailed structural insight into energy redistribution during photoinduced bond fission in complex molecular systems.

Razmus, Weronika O. [Univ. of Southampton (United ↗
DOE OSTI2025

Applications of ultrafast nano-spectroscopy and nano-imaging with tip-based microscopy

Innovation in microscopy has often been critical in advancing both fundamental science and technological progress. Notably, the evolution of ultrafast near-field optical nano-spectroscopy and nano-imaging has unlocked the ability to image at spatial scales from nanometers to ångströms and temporal scales from nanoseconds to femtoseconds. This approach revealed a plethora of fascinating light-matter states and quantum phenomena, including various species of polaritons, quantum phases, and complex many-body effects. This review focuses on the working principles and state-of-the-art development of ultrafast tip-enhanced and near-field microscopy, integrating diverse optical pump-probe methods across the terahertz (THz) to ultraviolet (UV) spectral ranges. It highlights their utility in examining a broad range of materials, including two-dimensional (2D), organic molecular, and hybrid materials. The review concludes with a spatio-spectral-temporal comparison of ultrafast nano-imaging techniques, both within already well-defined domains, and offering an outlook on future developments of ultrafast tip-based microscopy and their potential to address a wider range of materials.

Zhao, Zhichen [Tongji University, Shanghai (China)↗
DOE OSTI2022

Toward Addressing the Challenge to Predict the Heat Capacities of RDX and HMX Energetic Materials

Availability of heat capacity as function of pressure and temperature is an essential prerequisite for development of a computational multiscale strategy capable to address the evolution of microstructure and energy release in advanced high energy density materials. In the case of 1,3,5-trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-tetranitro-1,3,5,7-tetrazocane (HMX) systems as two of the most studied energetic materials, there are substantial gaps in experimental data, with available heat capacities values distributed only in a region close to standard ambient conditions. In this study we demonstrate how these major experimental limitations can be addressed in the case of the RDX and HMX systems based on the combined use of classical and quantum mechanical calculations. We show that by considering ideal gas properties evaluated using quantum mechanical methods, and residual properties obtained from molecular simulations using fully flexible atomistic force field models, excellent agreement can be obtained for the predicted heat capacities to the most recent experimental values. An important advantage of the current computational methodology is that it allows evaluation of both constant-volume and constant-pressure heat capacities for a broad interval of temperatures and pressures, which encompasses solid and liquid phases conditions. In the case of the solid α and γ phases of RDX and the β phase of HMX, the predicted results follow closely both the available experimental data at standard ambient conditions and the results obtained using density functional theory calculations at high pressures, a regime where experimental data are not available. A perspective to expand the current methodology is also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Strain-modulated helimagnetism and emergent magnetic phase diagrams in highly crystalline MnP nanorod films

Here, we explore strain-modulated helimagnetism in highly crystalline MnP nanorod films grown on Si(100) substrates using molecular beam epitaxy. The strained MnP film exhibits a paramagnetic to ferromagnetic (FM) phase transition at $T_C$ ~ 279 K, and the FM to helical phase transition at $T_N$ ~ 110 K. The value of $T_N$ is greater than $T_N$ ~ 47K for the MnP single crystal, indicating strong strain-modulated helimagnetic states in the MnP nanorod film. The presence of significant thermal hysteresis in the helical phase indicates the coexistence of competing magnetic interactions, leading to the first-order metamagnetic transition. Similar to its single-crystal counterpart, an anisotropic magnetic effect is observed in the MnP film, which is independently confirmed by magnetic hysteresis loop and radio-frequency transverse susceptibility (TS) measurements. The evolution of the screw to the cone and fan phases is precisely tracked from magnetization vs magnetic field/temperature measurements. The temperature dependence of the anisotropy fields, extracted from the TS spectra, yields further insight into the competing nature of the magnetic phases. Unfolding of the different helical phases at $\textit{T}$ < 120 K (~$T_N$) is analyzed by the temperature- and field-dependent magnetic entropy change. Based on these findings, the comprehensive magnetic phase diagrams of the MnP nanorod film are constructed for both the in-plane and out of plane magnetic field directions, revealing emergent strain/dimensionality-driven helical magnetic features that are absent in the magnetic phase diagram of the MnP single crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Theory of finite-temperature two-dimensional structural transformations in group-IV monochalcogenide monolayers

An account of two-dimensional (2D) structural transformations in 2D ferroelectrics predicts an evolution from a structure with Pnm 2 1 symmetry into a structure with square P4/nmm symmetry and is consistent with experimental evidence, while another argues for a transformation into a structure with rectangular Pnmm symmetry. An analysis of the assumptions made in these models is provided here, and six fundamental results concerning these transformations are contributed as follows: (i) Softened phonon modes produce rotational modes in these materials. (ii) The transformation to a structure with P4/nmm symmetry occurs at the lowest critical temperature T c . (iii) The hypothesis that one unidirectional optical vibrational mode underpins the 2D transformation is unwarranted. (iv) Being successively more constrained, a succession of critical temperatures ( T c < T c ' < T c " ) occurs in going from molecular dynamics calculations with the NPT and NVT ensembles onto models with unidirectional oscillations. (v) The choice of exchange-correlation functional impacts the estimate of the critical temperature. (vi) Importantly, the correct physical picture of these transformations is one in which rotational modes confer a topological character to the 2D transformation via the proliferation of vortices.

2d ferroelectrics↗
DOE OSTI2022

Emerging Electrochemical Techniques for Probing Site Behavior in Single-Atom Electrocatalysts

Single-atom catalysts (SACs) have aroused tremendous interest over the past decade, particularly in the community of energy and environment-related electrocatalysis. A rapidly growing number of recent publications have recognized it as a promising candidate with maximum atomic utilization, distinct activity, and selectivity in comparison to bulk catalysts and nanocatalysts. However, the complexity of localized coordination environments and the dispersion of isolated sites lead to significant difficulties when it comes to gaining insight into the intrinsic behavior of electrocatalytic reactions. Furthermore, the low metal loadings of most SACs make conventional ensemble measurements less likely to be accurate on the subnanoscale. Thus, it remains challenging to probe the activity and properties of individual atomic sites by available commercial instruments and analytical methods. In spite of this, continuing efforts have lately focused on the development of advanced measurement methodologies, which are very useful to the fundamental understanding of SACs. There have recently been a number of in situ/operando techniques applied to SACs, such as electron microscopy, spectroscopy, and other analysis methods, which support relevant functions to identify the active sites and reaction intermediates and to investigate the dynamic behavior of localized structures of the catalytic sites. This Account aims to present recent electrochemical probing techniques which can be used to identify single-atomic catalytic sites within solid supports. First, we describe the basic principles of molecular probe methods for the study and analysis of electrocatalytic site behavior. In particular, the in situ probing technique enabled by surface interrogation scanning electrochemical microscopy (SISECM) can measure the active site density and kinetic rate with high resolution. An alternative electrochemical probing technique is further demonstrated on the basis of single-entity electrochemistry, which allows the unique electrochemical imaging of the size and catalytic rate of single atoms, molecules, and clusters. Next, the merits and limitations of different electrochemical techniques are then discussed, along with perspectives for future prospects. Apart from this, we further showcase the powerful capability of emerging electrochemical probing techniques for determining significant effects and properties of SACs for various electrocatalytic reactions, including oxygen reduction and evolution, hydrogen evolution, and nitrate reduction. Overall, electrochemical techniques with atomic resolution have greatly increased opportunities for observing, measuring, and understanding the surface and interface chemistry during energy conversion. In the future, it is anticipated that the development of electrochemical probing techniques will be advanced with innovative perspectives on the behavior and features of SACs. We hope that this Account can contribute in several ways to promoting the fundamental knowledge and technical progress of emerging electrochemical measurements for studying SACs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Geometric decoherence time in Lindbladian dynamics

The onset of decoherence in open many-body systems lacks a dynamical timescale grounded in the loss of bipartite entanglement. Here, we introduce the geometric decoherence time, defined as the earliest moment the monotone relation between logarithmic negativity and Rényi-$\frac{1}{2}$ entropy—exactly equal across any bipartition for pure states—breaks down under open-system evolution, signaling entropy growth without accompanying entanglement growth. We establish this criterion in both single-particle Gaussian dynamics and many-body Lindbladian evolution. We show that quantum mutual information provides a complementary long-time diagnostic: Its asymptotic vanishing is equivalent to factorization of the steady state across the bipartition, a condition strictly stronger than separability, and whenever a product steady state is approached exponentially in trace norm, negativity and mutual information share the same decay rate. In the presence of a strong symmetry, this tracking can fail—residual classical correlations can survive after entanglement has vanished. In the Kitaev chain with balanced gain and loss, we derive a closed-form solution and show that the topological phase sustains longer coherence times than the trivial phase at identical dissipation, with a local minimum at the chiral-symmetric point. In the interacting XXZ chain, exact many-body evolution shows that local 𝑍 dephasing preserves residual classical correlations, whereas gain and loss restore the mutual-information tracking of negativity. Furthermore, our results establish the geometric decoherence time as a dynamical scale tracking the onset of decoherence.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2024

Covalent Triazine-Based Frameworks with Ru-tda Based Catalyst Anchored via Coordination Bond for Photoinduced Water Oxidation

Light-induced water splitting (hν-WS) for the production of hydrogen as a solar fuel is considered a promising sustainable strategy for the replacement of fossil fuels. An efficient system for hν-WS involves a photoactive material that, upon shining light, is capable of separating and transferring charges to catalysts for the hydrogen and oxygen evolution processes. Covalent triazine-based frameworks (CTFs) represent an interesting class of 2D organic light-absorbing materials that have recently emerged thanks to their tunable structural, optical and morphological properties. Typically, catalysts (Cat) are metallic nanoparticles generated in situ after photoelectroreduction of metal precursors or directly drop-casted on top of the CTF material to generate Cat-CTF assemblies. Here, in this work, the synthesis, characterization and photocatalytic performance of a novel hybrid material, Ru-CTF, is reported, based on a CTF structure featuring dangling pyridyl groups that allow the Ru-tda (tda is [2,2':6',2'“-terpyridine]-6,6'”-dicarboxylic acid) water oxidation catalyst (WOC) unit to coordinate via covalent bond. The Ru-CTF molecular hybrid material can carry out the light-induced water oxidation reaction efficiently at neutral pH, reaching values of maximum TOF of 17 h -1 and TONs in the range of 220 using sodium persulfate as a sacrificial electron acceptor.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Determining Activity Coefficients of SOA from Isothermal Evaporation in a Laboratory Chamber

Nonideal molecular interactions in aerosol particles influence the partitioning of semivolatile organic compounds (SVOCs). However, few direct measurements exist that determine activity coefficients (γ), which quantify nonideality, for individual organic compounds in different atmospheric mixtures. By measuring the isothermal evaporation of SOA formed from multifunctional SVOCs in an environmental chamber, this study determines the mole-fraction-based γ of the bulk SOA in a variety of pre-existing chemically complex particles, approximated as if the bulk SOA behaved like a single SVOC. These multicomponent mixtures contain molecular structures commonly found in the atmosphere. When treated as a single liquid phase, γ of the bulk SOA tends to increase from ~1 to ~5 as the organic seeds and the SOA have more differing polarities. A high computed γ value of 74 for a wet ammonium sulfate-SOA system indicates phase separation. The γ for some individual species was also quantified based on gas-phase measurements and AIOMFAC model predictions. However, the bulk SOA γ cannot be explained by the simplified speciated SVOC–seed interactions, suggesting incomplete compositional understanding of the bulk SOA. In this work, these results demonstrate a method to quantify nonideal behavior and show that it can occur in multicomponent mixtures and therefore influence OA formation, evolution, and lifetimes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

A Bottom-Up Approach to Rational Design of Crystalline Materials: Investigation of Vibronic Coherences Underlying Exciton Dynamics in Semiconductors

In this project we uncovered structure-function relationships of donor-acceptor co-crystals used to develop next-generation optoelectronic devices. Unraveling the photodynamics of molecular crystalline materials poses many challenges for spectroscopy due to broad, overlapping features representing numerous underlying dynamical processes. This leads researchers to make many assumptions about the dynamics of a system in choosing an appropriate kinetic fitting model. Computationally, electronic structure methods are either prohibitively expensive or underdeveloped for computing the excited state structure of molecular materials, especially states that exhibit charge transfer. Researchers must therefore perform calculations of excited electronic states using truncated models of molecular materials. Here we present a joint experimental-theoretical approach to bridging the gap between the photodynamics of a molecular material and its constituent molecules. We focus our efforts on quantifying the timescales and mechanisms of photoexcitation in donor-acceptor co-crystals and donor-acceptor dimers where the lowest-lying excited state is characterized by charge transfer from the donor to the acceptor. We employ ultrafast UV pump, UV-Vis probe transient absorption spectroscopy to unravel the time-resolved spectroscopic signatures of the photodynamics in both the crystalline material and donor-acceptor dimers in solution. We perform electronic structure and excited state dynamics calculations of the dimers to inform kinetic fitting models and assign the spectral features. The photodynamics of the crystal vs. dimer systems have many similarities, enabling unprecedented insights into the formation and evolution of charge transfer excitons in the crystalline systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

ChIMES: A Machine-Learned Interatomic Model Targeting Improved Description of Condensed Phase Chemistry in Energetic Materials

In this report we detail completion of a Physics and Engineering Model Level Two Milestone targeting improved reactive interatomic potentials (IAPs) for energetic materials (EM) through machine learning. The specific goals of this milestone were to develop, validate, and document a new reactive molecular dynamics method for EM, based on machine learning by (1) generating databases of first-principles-derived forces, stresses, and energies for HN3 and 3,4-bis(3-nitrofurazan- 4-yl)furoxan (DNTF) (2) generate atomistic force fields from these databases via ML, and (3) benchmark model performance against first principles calculations. These goals were achieved by (1) further developing a machine learned reactive IAP and generation approach (i.e. the Chebyshev Interaction Model for Efficient Simulation or “ChIMES”), for which resulting IAPs can approach the predictive power of quantum-mechanical approaches at a fraction of the computational expense, and (2) applying the ChIMES framework to develop models for HN3 and DNTF. We find that for simple energetic materials like HN3, high accuracy ChIMES models can be obtained through application of a fitting approach that does not use active machine learning. We demonstrate the suitability of ChIMES models for simulations involving EM by using the HN3 model in multiscale shock technique simulations to predict the HN3 Chapman-Jouguet detonation state and investigate chemical evolution out to 1 ns following shock compression. This model is then used in larger direct shock (DS) simulations for a preliminary investigation of how bubbles (i.e. voids) influence material response under shock compression. We find that more complex EM (i.e. DNTF) necessitate a more sophisticated fitting approach, and develop a new active learning method and python tool to meet this challenge. We demonstrate that this fitting approach yields ChIMES models that out-perform commonly used standard reactive IAPs as well as semi-empirical quantum methods, and discuss the systematic improvability of these actively learned ChIMES models. We also describe challenges related to model development for EM such as DNTF, for which few experimental or previous simulation data are available (e.g. which could otherwise inform generation of training data). To overcome this issue, we establish a semi-empirical quantum ChIMES capability which can be used to efficiently map out relevant thermodynamic and configurational space, and generate ChIMES-IAP training data in a multiscale manner. We also show that these semi-empirical quantum ChIMES models can be used to generate predictions for the shock Hugoniot (the Hugoniot is the locus of thermodynamic states found in a shocked material) equation of state, investigate related thermochemistry, and explore carbon condensation following shock compression. This work represents a substantial advance in our atomistic modeling capability for EM that will provide much needed information on the chemistry of detonation for continued development of continuum models based on the Cheetah thermochemical code.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A quantum processor based on coherent transport of entangled atom arrays

The ability to engineer parallel, programmable operations between desired qubits within a quantum processor is key for building scalable quantum information systems. In most state-of-the-art approaches, qubits interact locally, constrained by the connectivity associated with their fixed spatial layout. Here we demonstrate a quantum processor with dynamic, non-local connectivity, in which entangled qubits are coherently transported in a highly parallel manner across two spatial dimensions, between layers of single- and two-qubit operations. Our approach makes use of neutral atom arrays trapped and transported by optical tweezers; hyperfine states are used for robust quantum information storage, and excitation into Rydberg states is used for entanglement generation. We use this architecture to realize programmable generation of entangled graph states, such as cluster states and a seven-qubit Steane code state. Furthermore, we shuttle entangled ancilla arrays to realize a surface code state with thirteen data and six ancillary qubits and a toric code state on a torus with sixteen data and eight ancillary qubits. Finally, we use this architecture to realize a hybrid analogue–digital evolution and use it for measuring entanglement entropy in quantum simulations, experimentally observing non-monotonic entanglement dynamics associated with quantum many-body scars. Realizing a long-standing goal, these results provide a route towards scalable quantum processing and enable applications ranging from simulation to metrology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Institutional Computing: Annual Progress Report, Precision early universe simulations to constrain nuclear reactions and beyond standard model physics

The current one-year allocation (w20 qburst) is the first year in a two year allocation of the same name. The project has supported two publications in peer-review journals, another manuscript in preparation for publication, a white paper for the Astro2020 Decadal Survey, and a number of talks (see below). Code development continues on implementing a neutrino quantum kinetic equation solver into BURST, now called QBURST. While implementing coherent and forward-scattering processes into the dynamical neutrino evolution equations, multiple numerical issues have appeared. We have remedied a number of these issues through extensive debugging and testing, which include streamlining interpolation and implementing new ODE integration techniques. Further testing is required to solve the problem at a precision of better than one part in 10 6 . We expect that we will understand the numerical difficulties and implement solutions by end of year 2021.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗