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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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DOE OSTI2023

Atomistic modeling of metal–nonmetal interphase boundary diffusion

Atomistic computer simulations are applied to investigate the atomic structure, thermal stability, and diffusion processes in Al–Si interphase boundaries as a prototype of metal–ceramic interfaces in composite materials. Some of the most stable orientation relationships between the phases found in this work were previously observed in epitaxy experiments. Here, a non-equilibrium interface can transform to a more stable state by a mechanism that we call interface-induced recrystallization. Diffusion of both Al and Si atoms in stable Al–Si interfaces is surprisingly slow compared with diffusion of both elements in Al grain boundaries but can be accelerated in the presence of interface disconnections. A qualitative explanation of the sluggish interphase boundary diffusion is proposed. Atomic mechanisms of interphase boundary diffusion are similar to those in metallic grain boundaries and are dominated by correlated atomic rearrangements in the form of strings and rings of collectively moving atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Optical Abelian lattice gauge theories

We discuss a general framework for the realization of a family of Abelian lattice gauge theories, i.e., link models or gauge magnets, in optical lattices. We analyze the properties of these models that make them suitable for quantum simulations. Within this class, we study in detail the phases of a U(1)-invariant lattice gauge theory in 2+1 dimensions, originally proposed by P. Orland. By using exact diagonalization, we extract the low-energy states for small lattices, up to 4 Multiplication-Sign 4. We confirm that the model has two phases, with the confined entangled one characterized by strings wrapping around the whole lattice. We explain how to study larger lattices by using either tensor network techniques or digital quantum simulations with Rydberg atoms loaded in optical lattices, where we discuss in detail a protocol for the preparation of the ground-state. We propose two key experimental tests that can be used as smoking gun of the proper implementation of a gauge theory in optical lattices. These tests consist in verifying the absence of spontaneous (gauge) symmetry breaking of the ground-state and the presence of charge confinement. We also comment on the relation between standard compact U(1) lattice gauge theory and the model considered in this paper. - Highlights: Black-Right-Pointing-Pointer We study the quantum simulation of dynamical gauge theories in optical lattices. Black-Right-Pointing-Pointer We focus on digital simulation of abelian lattice gauge theory. Black-Right-Pointing-Pointer We rediscover and discuss the puzzling phase diagram of gauge magnets. Black-Right-Pointing-Pointer We detail the protocol for time evolution and ground-state preparation in any phase. Black-Right-Pointing-Pointer We provide two experimental tests to validate gauge theory quantum simulators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

The one and a half monopoles solution of the SU(2) Yang–Mills–Higgs field theory

Recently we have reported on the existence of finite energy SU(2) Yang–Mills–Higgs particle of one-half topological charge. In this paper, we show that this one-half monopole can co-exist with a ’t Hooft–Polyakov monopole. The magnetic charge of the one-half monopole is of opposite sign to the magnetic charge of the ’t Hooft–Polyakov monopole. However the net magnetic charge of the configuration is zero due to the presence of a semi-infinite Dirac string along the positive z-axis that carries the other half of the magnetic monopole charge. The solution possesses gauge potentials that are singular along the z-axis, elsewhere they are regular. The total energy is found to increase with the strength of the Higgs field self-coupling constant λ. However the dipole separation and the magnetic dipole moment decrease with λ. This solution is non-BPS even in the BPS limit when the Higgs self-coupling constant vanishes. -- Highlights: •This one-half monopole can co-exist with a ’t Hooft–Polyakov monopole. •The magnetic charge of the one-half monopole and one monopole is of opposite sign. •This solution is non-BPS. •The net magnetic charge of the configuration is zero. •This solution upon Cho decomposition is only singular along the negative z-axis.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Constructing superconductors by graphene Chern–Simons wormholes

We propose a new model which simulates the motion of free electrons in graphene by the evolution of strings on manifolds. In this model, molecules which constitute sheets of graphene are polygonal point-like structures which build (N+1)-dimensional manifolds. By breaking the gravitational-analogue symmetry of graphene sheets, we show that two separated child sheets and a Chern–Simons bridge are produced giving rise to a wormhole. In this structure, free electrons are transmitted from one child sheet to the other producing superconductivity. An analogue between “effective gravitons” and “Cooper pairs” is found. In principle, this phenomenology provides the possibility to construct superconductor structures by using the analogue of cosmological models.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Boosted Kaluza–Klein magnetic monopole

We consider a Kaluza–Klein vacuum solution which is closely related to the Gross–Perry–Sorkin (GPS) magnetic monopole. The solution can be obtained from the Euclidean Taub–NUT solution with an extra compact fifth spatial dimension within the formalism of Kaluza–Klein reduction. We study its physical properties as appearing in (3+1) spacetime dimensions, which turns out to be a static magnetic monopole. We then boost the GPS magnetic monopole along the extra dimension, and perform the Kaluza–Klein reduction. The resulting four-dimensional spacetime is a rotating stationary system, with both electric and magnetic fields. In fact, after the boost the magnetic monopole turns into a string connected to a dyon.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Noncommutative universe and chameleon field dynamics

We consider a noncommutative standard model with a minimal coupling scalar field and a dynamical deformation between the canonical momenta of its scale factor and scalar field, and a chameleon model with a non-minimally coupling scalar field. We indicate that there is a correspondence between these two models, more specific, actually between the noncommutative parameter and the chameleon coupling strength, and also between the matter density of the chameleon model and the noncommutative geometry. In addition, the analogy constrains the type of the matter field in the chameleon model to be nearly a cosmic string-like during the inflation. Thus, the scenario enables the evolution of the universe being described by one single scalar field. That is, the effects of the chameleon and the inflaton can be described by one single scalar field which plays the role of inflaton in the very early universe and then, acts as a chameleon field. Moreover, the proposed correspondence procedure not only sets some constraints on the noncommutative parameter and the chameleon coupling constant, but also nearly specifies functions of the scalar field and its potential.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Quantum dynamics of photon in rainbow gravity

In the present article, quantum dynamics of the photon is investigated in the cosmic string spacetime via gravity’s rainbow. We solve the mDKP (massless Duffin–Kemmer–Petiau) equation exactly and obtain the energy spectrum of photon. Then, we solve the Maxwell equations in the same gravity’s rainbow background and show that the solutions obtained are equivalent to the results of the photon equation. The energy spectrum of the photon is analyzed for three different rainbow functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Bethe Ansatz solutions for certain Periodic Quantum Circuits

I derived Bethe Ansatz equations for two model Periodic Quantum Circuits: (1) XXZ model; (2) Chiral Hubbard Model. I obtained explicit expressions for the spectra of the strings of any length. These analytic results may be useful for calibration and error mitigations in modern engineered quantum platforms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Optical follow-up of gravitational wave triggers with DECam during the first two LIGO/VIRGO observing runs

Gravitational wave (GW) events detectable by LIGO and Virgo have several possible progenitors, including black hole mergers, neutron star mergers, black hole–neutron star mergers, supernovae, and cosmic string cusps. A subset of GW events is expected to produce electromagnetic (EM) emission that, once detected, will provide complementary information about their astrophysical context. To that end, the LIGO–Virgo Collaboration (LVC) sends GW candidate alerts to the astronomical community so that searches for their EM counterparts can be pursued. The DESGW group, consisting of members of the Dark Energy Survey (DES), the LVC, and other members of the astronomical community, uses the Dark Energy Camera (DECam) to perform a search and discovery program for optical signatures of LVC GW events. DESGW aims to use a sample of GW events as standard sirens for cosmology. Due to the short decay timescale of the expected EM counterparts and the need to quickly eliminate survey areas with no counterpart candidates, it is critical to complete the initial analysis of each night’s images as quickly as possible. We discuss our search area determination, imaging pipeline, and candidate selection processes. We review results from the DESGW program during the first two LIGO–Virgo observing campaigns and introduce other science applications that our pipeline enables.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Multi-omics analysis provides insight to the Ignicoccus hospitalis - Nanoarchaeum equitans association

Studies of interspecies interactions are inherently difficult due to the complex mechanisms which enable these relationships. A model system for studying interspecies interactions is the marine hyperthermophiles Ignicoccus hospitalis and Nanoarchaeum equitans. Recent independently-conducted ‘omics’ analyses have generated insights into the molecular factors modulating this association. However, significant questions remain about the nature of the interactions between these archaea. We jointly analyzed multiple levels of omics datasets obtained from published, independent transcriptomics, proteomics, and metabolomics analyses. DAVID identified functionally-related groups enriched when I. hospitalis is grown alone or in co-culture with N. equitans. Enriched molecular pathways were subsequently visualized using interaction maps generated using STRING. Key findings of our multi-level omics analysis indicated that I. hospitalis provides precursors to N. equitans for energy metabolism. Analysis indicated an overall reduction in diversity of metabolic precursors in the I. hospitalis–N. equitans co-culture, which has been connected to the differential use of ribosomal subunits and was previously unnoticed. We also identified differences in precursors linked to amino acid metabolism, NADH metabolism, and carbon fixation, providing new insights into the metabolic adaptions of I. hospitalis enabling the growth of N. equitans. In conclusion, this multi-omics analysis builds upon previously identified cellular patterns while offering new insights into mechanisms that enable the I. hospitalis–N. equitans association. This study applies statistical and visualization techniques to a mixed-source omics dataset to yield a more global insight into a complex system, that was not readily discernable from separate omics studies.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2012

The N-terminus of TDP-43 promotes its oligomerization and enhances DNA binding affinity

Highlights: Black-Right-Pointing-Pointer The N-terminus of TDP-43 contains an independently folded structural domain (NTD). Black-Right-Pointing-Pointer The structural domains of TDP-43 are arranged in a beads-on-a-string fashion. Black-Right-Pointing-Pointer The NTD promotes TDP-43 oligomerization in a concentration-dependent manner. Black-Right-Pointing-Pointer The NTD may assist nucleic acid-binding activity of TDP-43. -- Abstract: TDP-43 is a DNA/RNA-binding protein associated with different neurodegenerative diseases such as amyotrophic lateral sclerosis (ALS) and frontotemporal lobar degeneration (FTLD-U). Here, the structural and physical properties of the N-terminus on TDP-43 have been carefully characterized through a combination of nuclear magnetic resonance (NMR), circular dichroism (CD) and fluorescence anisotropy studies. We demonstrate for the first time the importance of the N-terminus in promoting TDP-43 oligomerization and enhancing its DNA-binding affinity. An unidentified structural domain in the N-terminus is also disclosed. Our findings provide insights into the N-terminal domain function of TDP-43.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Comparative analysis of methicillin-sensitive and resistant Staphylococcus aureus exposed to emodin based on proteomic profiling

Highlights: • Emodin is effective against methicillin-sensitive and resistant Staphylococcus aureus strains. • Global proteomic profiling revealed 145 and 122 significant changes in MSSA and MRSA after emodin treatment, respectively. • Profiling interaction network analysis demonstrated emodin potentially targeted MRSA via multiple mechanisms. Emodin has a strong antibacterial activity, including methicillin-resistant Staphylococcus aureus (MRSA). However, the mechanism by which emodin induces growth inhibition against MRSA remains unclear. In this study, the isobaric tags for relative and absolute quantitation (iTRAQ) proteomics approach was used to investigate the modes of action of emodin on a MRSA isolate and methicillin-sensitive S. aureus ATCC29213(MSSA). Proteomic analysis showed that expression levels of 145 and 122 proteins were changed significantly in MRSA and MSSA, respectively, after emodin treatment. Comparative analysis of the functions of differentially expressed proteins between the two strains was performed via bioinformatics tools blast2go and STRING database. Proteins related to pyruvate pathway imbalance induction, protein synthesis inhibition, and DNA synthesis suppression were found in both methicillin-sensitive and resistant strains. Moreover, Interference proteins related to membrane damage mechanism were also observed in MRSA. Our findings indicate that emodin is a potential antibacterial agent targeting MRSA via multiple mechanisms.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Prediction of α $IIb$ $β$ 3 integrin structures along its minimum free energy activation pathway

The adhesion protein integrin is a transmembrane heterodimer that plays a pivotal role in cellular processes such as cell signaling and cell migration. To execute its function, integrin undergoes extensive conformational changes from a bent-closed to an extended-open state. Resolving the structures across these changes remains a challenge with both experimental and computational methods, but it is crucial for understanding the activation mechanism of integrin. We address this challenge for the platelet integrin α IIb β 3 by employing finite temperature string method with structures of the images along the initial guess path generated by a multiscale data-driven framework. The full-length all-atom structures along the resulting minimum free energy path between the inactive bent-closed and active extended-open states of α IIb β 3 integrin are consistent with a variety of experimentally resolved structures. Changes in these predicted structures along the path show that the extension and separation of the α and β subunits from the bent-closed to the extended-open state require correlated movements between the subdomain pairs in α IIb β 3 . Furthermore, these results provide new insights into integrin activation mechanism, and the predicted structures have potential applications in guiding the design of integrin-targeting therapeutics.

Dasetty, Siva [University of Chicago, IL (United S↗
DOE OSTI2018

An atomistic building block description of C-S-H - Towards a realistic C-S-H model

Understanding the atomistic structure of Calcium silicate hydrate (C-S-H), the main product of cement hydration, is of paramount importance to better formulate sustainable cement. The existing atomistic models are not in total agreement with experimental results and fail to explain the nanosized nature of C-S-H. Here, we present a new approach for describing the complexity of these structures at the molecular level, enabling a detailed comparison of C-S-H models. The new methodology encodes a full, large scale atomistic C-S-H structure by a simple, readable string of characters, similar to the way the base sequence in DNA encodes a vast range of different proteins. We then use the methodology to assess 14 Å tobermorite-defect structures and their stabilities using DFT and classical molecular dynamics. Finally we highlight how the model may be extended to develop reliable atomistic C-S-H models for a range of Ca/Si ratios and conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multisublattice cluster expansion study of short-range ordering in iron-substituted strontium titanate

Owing to the challenges in obtaining realistic atomic configurations in large chemical phase spaces, it is not straightforward to describe structure–property relations in materials exhibiting configurational disorder. One example is iron-substituted strontium titanate (SrTi 1–x Fe x O 3–d , STF), a promising perovskite-derivative cathode material in solid oxide fuel cells that exhibits full solid solubility 0 ≤ x ≤ 1 and a tendency to exhibit short-range order. Here we demonstrate a multisublattice cluster expansion (CE) framework and apply it to STF across the full composition range. The CE approach is distinct from more traditional CE formulations in that clusters are defined explicitly by the chemical species distributed among multiple sublattices, rather than via cluster functions of occupation variables with decoration. The modified CE approach makes it easy to distinguish meaningful chemical interactions that are harder to extract from conventional CE, since for the latter chemical identity in a cluster is expressed as a product of site occupations. The least absolute shrinkage and selection operator (LASSO) is implemented as a regression analysis tool to select key clusters and avoid overfitting. We demonstrate this formulation on STF, and show that it can accurately predict configurational energies in comparison to conventional CE. From the key clusters, we identify that short-range ordering between substitutional Fe and oxygen vacancies (V O ) results in the formation of Fe–VO strings. In addition, we consider the stability of STF through CE-based Monte Carlo (MC) simulations and confirm the presence of superstructures that were previously observed in transmission electron microscopy. In this work, analysis of atomic configurations from MC samples reveals variations in the oxidation state of Fe atoms, which can be explained by the ordering tendency of Fe and V O . The cluster description and selection formalism described here may be applied to other disordered multisublattice systems for accurate and efficient material modeling.

36 MATERIALS SCIENCE↗
DOE OSTI2024

PlasmoData.jl — A Julia framework for modeling and analyzing complex data as graphs

Datasets encountered in scientific and engineering applications appear in complex formats (e.g., images, multivariate time series, molecules, video, text strings, networks). Graph theory provides a unifying framework to model such datasets and enables the use of powerful tools that can help analyze, visualize, and extract value from data. In this work, we present PlasmoData.jl, an open-source, Julia framework that uses concepts of graph theory to facilitate the modeling and analysis of complex datasets. The core of our framework is a general data modeling abstraction, which we call a DataGraph. We show how the abstraction and software implementation can be used to represent diverse data objects as graphs and to enable the use of tools from topology, graph theory, and machine learning (e.g., graph neural networks) to conduct a variety of tasks. We illustrate the versatility of the framework by using real datasets: (i) an image classification problem using topological data analysis to extract features from the graph model to train machine learning models; (ii) a disease outbreak problem where we model multivariate time series as graphs to detect abnormal events; and (iii) a technology pathway analysis problem where we highlight how we can use graphs to navigate connectivity. Further, our discussion also highlights how PlasmoData.jl leverages native Julia capabilities to enable compact syntax, scalable computations, and interfaces with diverse packages. Overall, we show that the DataGraph abstraction and PlasmoData.jl Julia package are able to model data within graphs and enable useful analysis.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2015

An introduction to PYTHIA 8.2

The Pythia program is a standard tool for the generation of events in high-energy collisions, comprising a coherent set of physics models for the evolution from a few-body hard process to a complex multiparticle final state. It contains a library of hard processes, models for initial- and final-state parton showers, matching and merging methods between hard processes and parton showers, multiparton interactions, beam remnants, string fragmentation and particle decays. It also has a set of utilities and several interfaces to external programs. Pythia 8.2 is the second main release after the complete rewrite from Fortran to C++, and now has reached such a maturity that it offers a complete replacement for most applications, notably for LHC physics studies. The many new features should allow an improved description of data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗