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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria

By combining experimental data with density functional theory-based ab initio molecular dynamics modeling, this work provides evidence that nonclassical electrostriction in isovalent Zr-doped ceria is due to the correlated anharmonic motion of dynamic elastic dipoles associated with multiple [ZrO 8 ]-local bonding units with a high Zr concentration (Zr 0.1 Ce 0.9 O 2 ). Introduction of 0.5 mol % trivalent or divalent codopants (Sc, Yb, La, or Ca) reduces the longitudinal electrostriction strain coefficient by more than a factor of 10, produces a 3-fold decrease in the relative dielectric permittivity, and increases the elastic modulus. Since these changes depend neither on the radius nor on the valency of the codopant, we conclude that the responsible species are charge-compensating oxygen vacancies (VO). For trivalent dopants (Do 0.005 Zr 0.1 Ce 0.895 O 1.9975 ), oxygen vacancies are present at a concentration ratio 1:40 with respect to Zr, giving, for random distribution, a characteristic interaction distance of ≤2.3 unit cells (1.2 nm). Oxygen vacancies participate in [ZrO 7 -V O ] local bonding units, disrupting the correlated dynamic displacements of the connected [ZrO 8 ]-local bonding units. Finally, such correlated motion of dynamic elastic dipoles may also explain the exponential increase in the longitudinal electrostriction strain coefficient with an increase in Zr concentration to <0.2 mole fraction and must be taken into account for further development of nonclassical electrostrictors based on Zr-doped ceria.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Computational Design of Miniproteins as SARS-CoV-2 Therapeutic Inhibitors

A rational therapeutic strategy is urgently needed for combating SARS-CoV-2 infection. Viral infection initiates when the SARS-CoV-2 receptor-binding domain (RBD) binds to the ACE2 receptor, and thus, inhibiting RBD is a promising therapeutic for blocking viral entry. In this study, the structure of lead antiviral candidate binder (LCB1), which has three alpha-helices (H1, H2, and H3), is used as a template to design and simulate several miniprotein RBD inhibitors. LCB1 undergoes two modifications: structural modification by truncation of the H3 to reduce its size, followed by single and double amino acid substitutions to enhance its binding with RBD. We use molecular dynamics (MD) simulations supported by ab initio density functional theory (DFT) calculations. Complete binding profiles of all miniproteins with RBD have been determined. The MD investigations reveal that the H3 truncation results in a small inhibitor with a -1.5 kcal/mol tighter binding to RBD than original LCB1, while the best miniprotein with higher binding affinity involves D17R or E11V + D17R mutation. DFT calculations provide atomic-scale details on the role of hydrogen bonding and partial charge distribution in stabilizing the minibinder:RBD complex. This study provides insights into general principles for designing potential therapeutics for SARS-CoV-2.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Thermal Neutron Scattering Research and Development at Oak Ridge National Laboratory [Slides]

This presentation provides an overview of the project, specifically describing how neutron cross sections can be broken up into several regions. It also discusses how thermal scattering law (TSL) $\textit{S(α, β)}$ is related to dynamic structure factor $\textit{S(q, E)}$ and how $\textit{S(q, E)}$ can be broken up into 2 primary components, incoherent and coherent, and how it can be calculated in several ways, including density functional theory (DFT) and molecular dynamics (MT). Additionally, it states that ENDF currently stores coherent elastic (Bragg edges), incoherent elastic and incoherent inelastic. Also discussed are the experimental capabilities, evaluations, and uncertainty quantification of the project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

ReaxFF molecular dynamics simulations of electrolyte–water systems at supercritical temperature

We have performed ReaxFF molecular dynamics simulations of alkali metal–chlorine pairs in different water densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties of the system. The radial distribution function and the angular distribution function explain the inter-ionic structural and orientational arrangements of atoms during the simulation. The coordination number of water molecules in the solvation shell of ions increases with an increase in the radius of ions. We find that the self-diffusion coefficient of metal ions increases with a decrease in density under supercritical conditions due to the formation of voids within the system. The hydrogen bond dynamics has been interpreted by the residence time distribution of various ions, which shows Li+ having the highest water retaining capability. The void distribution within the system has been analyzed by using the Voronoi polyhedra algorithm providing an estimation of void formation within the system at high temperatures. We observe the formation of salt clusters of Na+ and K+ at low densities due to the loss of dielectric constants of ions. The diffusion of ions gets altered dramatically due to the formation of voids and nucleation of ions in the system.

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

Argon equation of state data to 1 TPa: Shock compression experiments and simulations

Argon is the most abundant noble gas on Earth and its noble, atomic fluid nature makes it an excellent candidate for comparison of experiment and theory at extreme conditions. For this study, we performed a combined computational and experimental study on shock compressed cryogenic liquid argon. Using Sandia's Z machine, we shock compressed liquid argon to 600 GPa and reshock states up to 950 GPa. Laser shock experiments at the Omega Laser facility extend the principal Hugoniot to 1000 GPa and provided temperature data along the principal Hugoniot. The plate impact experiments and laser shock experiments used well-characterized impedance matching standards and demonstrate consistent results between the two platforms over a common range. Density functional theory based molecular dynamics simulations provided additional data on the Hugoniot to 600 GPa. The combined experimental data and simulation results provide constraints on the development of new equation of state models at extreme conditions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Design of tough adhesive from commodity thermoplastics through dynamic crosslinking

Tough adhesives provide resistance against high debonding forces, and these adhesives are difficult to design because of the simultaneous requirement of strength and ductility. Here, we report a design of tough reversible/recyclable adhesive materials enabled by incorporating dynamic covalent bonds of boronic ester into commodity triblock thermoplastic elastomers that reversibly bind with various fillers and substrates. The spectroscopic measurements and density functional theory calculations unveil versatile dynamic covalent binding of boronic ester with various hydroxy-terminated surfaces such as silica nanoparticles, aluminum, steel, and glass. The designed multiphase material exhibits exceptionally high adhesion strength and work of debonding with a rebonding capability, as well as outstanding mechanical, thermal, and chemical resistance properties. Bonding and debonding at the interfaces dictate hybrid material properties, and this revelation of tailored dynamic interactions with multiple interfaces will open up a new design of adhesives and hybrid materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanistic origins of methyl-driven Overhauser DNP

The Overhauser effect in the dynamic nuclear polarization (DNP) of non-conducting solids has drawn much attention due to the potential for efficient high-field DNP as well as a general interest in the underlying principles that enable the Overhauser effect in small molecules. We recently reported the observation of 1 H and 2 H Overhauser effects in H 3 C- or D 3 C-functionalized Blatter radical analogs, which we presumed to be caused by methyl rotation. In this work, we look at the mechanism for methyl-driven Overhauser DNP in greater detail, considering methyl librations and tunneling in addition to classical rotation. Here, we predict the temperature dependence of these mechanisms using density functional theory and spin dynamics simulations. Comparisons with results from ultralow-temperature magic angle spinning-DNP experiments revealed that cross-relaxation at temperatures above 60 K originates from both libration and rotation, while librations dominate at lower temperatures. Due to the zero-point vibrational nature of these motions, they are not quenched by very low temperatures, and methyl-driven Overhauser DNP is expected to increase in efficiency down to 0 K, predominantly due to increases in nuclear relaxation times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Control-oriented core-SOL-divertor model to address integrated burn and divertor control challenges in ITER

The real-time regulation of a burning plasma’s temperature and density, or burn control, will be necessary to produce high fusion power in future tokamaks like ITER. This is made more challenging due to the plasma’s nonlinear characteristics and the interdependence between the core-plasma and edge-plasma regions. For example, a raising plasma temperature leads to increasing reactivity and therefore to more alpha-particle heating, which further increases temperature. Furthermore, a raise of the fusion power increases the heat flow through the scrape-off-layer (SOL), which can compromise the integrity of the divertor without proper safeguards. For control design, a model-based approach is attractive because it can directly incorporate the nonlinear, coupled, burning-plasma dynamics into the design. To facilitate this design approach, a control-oriented core-SOL-divertor (CSD) model is presented in this work. In this CSD model, a core-plasma model captures the nonlinear dynamics of the core’s density and temperature, and a SOL-divertor model defines the plasma conditions at the separatrix and divertor including the heat load on the target plates. The core-plasma and SOL-divertor models are coupled through the exchange of various variables. In particular, the SOL-divertor model yields the separatrix temperature and the influx of recycled particles into the core-plasma. Further, these variables influence the power and particle balances captured by the core-plasma model. In return, the core-plasma model determines the intensity of the heat and particles fluxes across the separatrix, and this outflow strongly impacts the SOL-divertor model. Therefore, the power and density of the core-plasma, which can be readily modulated through external heating systems and pellet injection, can be viewed as control knobs for the SOL-divertor region in addition to the gas puffing. In simulations of the CSD model, it is demonstrated how external actuation can be utilized to meet burn control and divertor control objectives simultaneously.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Molecular dynamics simulation of Fe-Si alloys using a neural network machine learning potential

Interatomic potential development using machine learning (ML) approaches has attracted a lot of attention in recent years because these potentials can effectively describe the structural and dynamical properties of complex materials at the atomistic level. Here, in this work, we present the development of a neural network (NN) deep ML interatomic potential for Fe-Si alloys, and we demonstrate the effectiveness of the NN-ML potential in predicting the structures and energies of liquid and crystalline phases of Fe-Si alloys in comparison with the results from ab initio molecular dynamics simulations or experimental data. The developed NN-ML potential is also used to perform molecular dynamics simulations to study the structures of Fe-Si alloys with various compositions under rapid solidification conditions. The short-ranged orders in the rapidly solidified Fe-Si alloys are also analyzed by a cluster alignment method.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Scattering Observables from Few-Body Densities and Compton Scattering on $^6$Li

The dynamics of scattering on light nuclei is numerically expensive using standard methods. Fortunately, recent developments allow one to factor the relevant quantities for a given probe into a convolution of an n -body Transition Density Amplitude (TDA) and the interaction kernel for a given probe. These TDAs depend only on the target, and not the probe; they are calculated once for each set of kinematics and can be used for different interactions.\ % in the same kinematics. The kernels depend only on the probe, and not on the target; they can be reused for different targets and different kinematics. The calculation of TDAs becomes numerically difficult for more than four nucleons, but we discuss a new solution through the use of a Similarity Renormalization Group transformation, and a subsequent back-transformation. This technique allows for extending the TDA method to heavier nuclei such as 6 Li. We present preliminary results for Compton scattering on 6 Li and compare with available data, anticipating an upcoming, more thorough study. We also discuss ongoing extensions to pion-photoproduction and other reactions on light nuclei.

Long, Alexander [George Washington University, Was↗
DOE OSTI2020

Chapter 10: Electrochemical Reactors

An electrolyzer capable of converting CO2 into carbon-based fuels and chemicals will need to operate at current densities in excess of 200 mA cm-2 for industrial applications. This chapter provides a comprehensive review of design considerations for electrolytic flow cell reactors capable of operation at these high current densities. We highlight how the dynamic chemical environment at these conditions is differentiated from experimental conditions more common to academic investigations, and provide a survey of reactor architectures that are being investigated for mediating the CO2 reduction reaction.

carbon-based fuels↗
DOE OSTI2024

Lagrangian formulation of nuclear–electronic orbital Ehrenfest dynamics with real-time TDDFT for extended periodic systems

Here, we present a Lagrangian-based implementation of Ehrenfest dynamics with nuclear–electronic orbital (NEO) theory and real-time time-dependent density functional theory for extended periodic systems. In addition to a quantum dynamical treatment of electrons and selected protons, this approach allows for the classical movement of all other nuclei to be taken into account in simulations of condensed matter systems. Furthermore, we introduce a Lagrangian formulation for the traveling proton basis approach and propose new schemes to enhance its application for extended periodic systems. Validation and proof-of-principle applications are performed on electronically excited proton transfer in the o-hydroxybenzaldehyde molecule with explicit solvating water molecules. These simulations demonstrate the importance of solvation dynamics and a quantum treatment of transferring protons. This work broadens the applicability of the NEO Ehrenfest dynamics approach for studying complex heterogeneous systems in the condensed phase.

Calculus of variations↗
DOE OSTI2024

Measurements of K-edge and L-edge extended x-ray absorption fine structure at the national ignition facility (invited)

High-energy-density laser facilities and advances in dynamic compression techniques have expanded access to material states in the Terapascal regime relevant to inertial confinement fusion, planetary science, and geophysics. However, experimentally determining the material temperature in these extreme conditions has remained a difficult challenge. Extended X-ray Absorption Fine Structure (EXAFS), referring to the modulations in x-ray absorption above an absorption edge from photoelectrons’ interactions with neighboring atoms, has proven to be a versatile and robust technique for probing material temperature and density for mid-to-high Z elements under dynamic compression. The current platform at the National Ignition Facility has developed six configurations for EXAFS measurements between 7 and 18 keV for different absorption edges (Fe K, Co K, Cu K, Ta L3, Pb L3, and Zr K) using a curved-crystal spectrometer and a bright, continuum foil x-ray source. Here, in this work, we describe the platform geometry, x-ray source performance, spectrometer resolution and throughput, design considerations, and data in ambient and dynamic-compression conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A Convex Data-Driven Approach for Nonlinear Control Synthesis

We consider a class of nonlinear control synthesis problems where the underlying mathematical models are not explicitly known. We propose a data-driven approach to stabilize the systems when only sample trajectories of the dynamics are accessible. Our method is built on the density-function-based stability certificate that is the dual to the Lyapunov function for dynamic systems. Unlike Lyapunov-based methods, density functions lead to a convex formulation for a joint search of the control strategy and the stability certificate. This type of convex problem can be solved efficiently using the machinery of the sum of squares (SOS). For the data-driven part, we exploit the fact that the duality results in the stability theory can be understood through the lens of Perron–Frobenius and Koopman operators. This allows us to use data-driven methods to approximate these operators and combine them with the SOS techniques to establish a convex formulation of control synthesis. The efficacy of the proposed approach is demonstrated through several examples.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Connectivity between Static Field and Continuous Wave Field Effects on Excitation-Induced H 2 Activation

Due to the tremendous applications of the plasmon resonance excitation process, such as improvements in catalytic efficiency due to plasmonic enhancement and/or hot-electron processes, understanding the mechanism behind these processes has become a popular topic in recent years. In this work, we focus on unraveling the mechanism of excitation-induced H 2 activation using a simplified triangular Au 6 /Ag 6 cluster to investigate the effects of the electric field on electron redistribution and bond activation. We applied both static and continuous wave fields to investigate how these fields affect the systems. Geometrical changes (such as bond lengthening), molecular orbital reordering (affecting the relative energies of orbitals corresponding to hot-electron and charge-transfer excited states), and electronic charge redistribution between the cluster and the adsorbate occur upon application of a static electric field. To study H 2 activation, we apply Ehrenfest dynamics with real-time time-dependent density functional theory and examine how different excitation frequencies and polarizations affect bond activation. Moreover, electron-only dynamics are examined with real-time time-dependent density functional theory, and the time-dependent variations in the orbital populations and electronic transitions provide information about the excitation and relaxation processes of hot electrons with applied electric fields. Here, the static field results represent structures that can be accessed during the evolution of the systems when applying continuous wave fields. Through these studies, the effects of static and continuous wave field effects on plasmon-induced H 2 activation can be understood.

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

Electron and Electron-Nuclear Dynamics of Open Quantum Subsystems

Leveraging an open-subsystem formulation of Density Functional Theory (DFT) we aim at describing periodic and molecular systems alike, including their electronic and nuclear dynamics. Subsystem DFT enables first principles simulations to approach realistic time- and length-scales, and most importantly sheds light on the dynamical behavior of complex systems. Taking subsystem DFT to the time domain allows us to inspect the electron dynamics of condensed-phase systems in real time. In liquids and interfaces, we observe all the relevant regimes proper of non-Markovian open quantum system dynamics, such as electronic energy transfer, and screening. In addition, the ab-initio modeling of system-bath interactions brought us to observe and justify the holographic time-dependent electron density theorem. Contrary to interactions between molecular (finite) systems, when molecules interact with metal or semiconductor surfaces the electron dynamics is strongly non-Markovian with dramatic repercussions to the molecule’s response to external perturbations. Metals and semiconductors typically have large polarizabilities, and even in a regime of low coupling their effect on impinging molecular species is significant–line broadening, peak shift, and intensity borrowing are observed, characterized, and explained in terms of inter-subsystem dynamical interactions and a many-body decomposition of the system’s density-density response function in a way that transcends the canons of Fermi Golden Rule.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2025

Interpretation of Ion Irradiation and Neutron Irradiation Damage in Additively Manufactured 316 Stainless Steel using Multiscale Modeling

The accelerated adoption of nuclear energy necessitates advanced manufacturing technologies, such as additive manufacturing, to meet heightened supply chain requirements and support innovative reactor technologies. Due to the unique microstructural characteristics of additively manufactured materials under distinct solidification conditions, comprehensive evaluation of their performance in reactor environments is essential. The Advanced Materials and Manufacturing Technologies program under the Department of Energy's Office of Nuclear Energy focuses on understanding the irradiation performance and damage evolution of laser powder bed fusion 316 stainless steel, with an emphasis on integrating ion and neutron irradiation data to accelerate the development and qualification of materials for advanced nuclear reactor applications. While ion irradiation is a cost- and time-effective method, modeling and simulation are required to interpret the data for the broader range of irradiation conditions encountered in advanced reactors. In fiscal year 2025, integrated multiscale modeling and simulations were conducted to assess irradiation damage in additively manufactured 316 stainless steel. Key outcomes include predictions of chromium enrichment at grain boundaries, nickel enrichment at dislocation cell walls and void surfaces, and heterogeneous void evolution under ion and neutron irradiation conditions. Cluster dynamics simulations revealed the coarsening of voids at high irradiation temperatures and the suppression of void growth by high network dislocation density, while also demonstrating significant growth and coarsening of voids and self-interstitial atom loops at low dose rates. Machine learning-accelerated atomistic simulations highlighted the impact of the local environment and chromium concentration on vacancy diffusivity, providing key insights on the influence of composition on void swelling and radiation-induced segregation. Additionally, molecular dynamics simulations demonstrated the presence of defect production bias and a significant effect of carbon content on defect cluster behavior. These combined efforts aim to predict the performance of additively manufactured materials under various reactor conditions, supporting their qualification for nuclear reactor applications by interpreting ion irradiation data. This report underscores the potential of integrated multiscale modeling to analyze ion irradiation data in the effort to accelerate the qualification of additively manufactured materials for nuclear reactor components.

316 stainless steel↗