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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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Chemical and Structural Factors Affecting the Stability of Wadsley–Roth Block Phases
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Redox Mechanisms upon the Lithiation of Wadsley–Roth Phases
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Ultrafast Yttrium Hydride Chemistry at High Pressures via Non-equilibrium States Induced by an X-ray Free Electron Laser
Controlling the formation and stoichiometric content of the desired phases of materials has become of central interest for a variety of fields. The possibility of accessing metastable states by initiating reactions by X-ray-triggered mechanisms over ultrashort time scales has been enabled by the development of X-ray free electron lasers (XFELs). Utilizing the exceptionally high-brilliance X-ray pulses from the EuXFEL, we report the synthesis of a previously unobserved yttrium hydride under high pressure, along with nonstoichiometric changes in hydrogen content as probed at a repetition rate of 4.5 MHz using time-resolved X-ray diffraction. Furthermore, exploiting non-equilibrium pathways, we synthesize and characterize a hydride in a Weaire–Phelan structure type at pressures as low as 125 GPa, predicted using a crystal structure search, with a hydrogen content of 4.0–5.75 hydrogens per cation, that is enthalpically metastable on the convex hull.
Isolating the Roles of Hydrogen Exposure and Trace Carbon Contamination on the Formation of Active Catalyst Populations for Carbon Nanotube Growth
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Trends in the approval of cancer therapies by the FDA in the twenty-first century
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Compression rate effects on the Bi-III stability field in dynamic diamond anvil cell XFEL studies of bismuth
This study aims to resolve conflicting observations of bismuth’s high-pressure phase transitions across static, intermediate, and shock compression regimes. We probed its high-pressure structural sequence using the dynamic diamond anvil cell with and time-resolved X-ray diffraction with microsecond resolution at an X-ray free-electron laser. At room temperature and pressures up to 20 gigapascals, bismuth evolves through the same structural sequence previously identified under static compression. However, the transformation behavior differs in important ways under dynamic loading. In particular, the transition from the incommensurate intermediate-pressure phase to the high symmetry high pressure phase begins at pressures about 2 to 4 gigapascals lower than in static experiments, and the onset of this transformation depends on the compression rate. As a result, the stability field of the intermediate-pressure phase is reduced under rapid compression. Our results suggest that at sufficiently fast loading rates the intermediate phase may be bypassed entirely, consistent with previous shock-compression observations.
Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water
Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.
Decentralised demand response market model based on reinforcement learning
A new decentralised demand response (DR) model relying on bi‐directional communications is developed in this study. In this model, each user is considered as an agent that submits its bids according to the consumption urgency and a set of parameters defined by a reinforcement learning algorithm called Q‐learning. The bids are sent to a local DR market, which is responsible for communicating all bids to the wholesale market and the system operator (SO), reporting to the customers after determining the local DR market clearing price. From local markets’ viewpoint, the goal is to maximise social welfare. Four DR levels are considered to evaluate the effect of different DR portions in the cost of the electricity purchase. The outcomes are compared with the ones achieved from a centralised approach (aggregation‐based model) as well as an uncontrolled method. Numerical studies prove that the proposed decentralised model remarkably drops the electricity cost compare to the uncontrolled method, being nearly as optimal as a centralised approach.
Quantum mechanics based non-bonded force field functions for use in molecular dynamics simulations of materials and systems: The nitrogen and oxygen columns
Accurate Force Fields (FFs) are essential for Molecular Dynamics (MD) simulations of the dynamics of realistic materials in terms of atomic-level interactions. The FF parameters of short-range valence interactions can be derived through Quantum Mechanical (QM) calculations on model systems practical for QM (<300 atoms). Similarly, the dynamic electrostatic interactions can be described with methods such as QEq or PQEq that allow charges and polarization to adjust dynamically. However, accurately extracting long-range van der Waals (vdW) interactions from QM calculations poses challenges due to the absence of a definitive method to distinguish between the different energetic components of electrostatics, polarization, vdW, hydrogen bonding, and valence interactions. To do this we use the Perdew–Burke–Ernzerhof flavor of Density Functional Theory, including empirical D3 vdW corrections, to predict the Equation of State for each element (keeping any covalent bonds fixed), from which we obtain the two-body vdW nonbond potential. Here, we extend these calculations to include non-bonded parameters for the N and O columns of the periodic table so that we now describe columns 15 (N), 16 (O), 17 (F), and 18 (Ne) of the periodic table. For these 20 elements, we find that the two-body vdW potentials can all be mapped to a single universal two-body curve, with just three scaling parameters: Re, De, and L. We refer to this as the Universal NonBond (UNB) potential. We expect this to be useful for new MD simulations and a helpful starting point to obtain UNB parameters for the remainder of the periodic table.
In-Silico Analysis of High Refractive Index Materials Through Principles of Materials Design
The intent of the paper is to use specific principles of Materials Design that were developed and applied in the electronics industry for enabling understanding and design of improved high refractive index materials. Further, by combining first-principle based ab-initio, semiempirical interatomic potential methods, and machine learning approaches in conjunction with experimental data, we identified specific determinants of high refractive index materials, which can be critically applied for informing materials design and accelerating discovery. Specifically, it was demonstrated that chalcogenides and perovskites as bulk materials can exhibit higher refractive indices with appropriate engineering of specific aspects of the materials.
Transient Stability of Droop-Controlled Inverter Networks With Operating Constraints
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Singular Perturbation and Small-Signal Stability for Inverter Networks
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Small-sized specimen design with the provision for high-frequency bending-fatigue testing
The testing and study of emerging materials—such as additively manufactured materials—demands for specimen designs that are cost effective and time saving. Here the design of a small-sized bending-fatigue test specimen for an ultrasonic fatigue testing system is reported in this paper. The design is optimized based on the finite element analysis and analytical-solution results to achieve the proper vibration shape and stress distribution. The proposed design is evaluated in the high- and very-high-cycle fatigue regimes under 20-kHz frequency. Both simulation and testing results confirm that the desirable vibration mode occurs and the specimen fails at the designated test (gauge) section, where the maximum stress exists. The stress–life (S–N) curve is obtained for Inconel alloy 718 and indicates an expected trend.
Flow and Elastic Networks on the $\mathcal{n}$-Torus: Geometry, Analysis, and Computation
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Stabilizing the Power System in 2035 and Beyond: Evolving from Grid-Following to Grid-Forming Distributed Inverter Controllers (Final Technical Report)
Under existing grid operations, large synchronous generators provide sufficient rotational inertia to form a rigid backbone for the bulk power system. With photovoltaics (PV) forecasted to provide more than 600 GW of generation by 2050 under the U.S. Department of Energy’s SunShot Initiative objectives, however, it is clear that power electronic inverters will play a dominant role in future systems, and low-inertia stability must be ensured to maintain system reliability. Today, the risks to system stability can be observed on geographically small islands, such as Hawaii, which contain a relatively large amount of installed PV. These risks stem from a fundamental shortcoming of contemporary control strategies—existing inverter controllers cannot guarantee grid stability. Given that future power systems driven by sustainable resources will be characterized by low inertia, locations such as Hawaii provide a glimpse into the obstacles facing future power systems. Considering these challenges, the aim of this project was to develop and demonstrate distributed inverter controllers that enable the reliable control of low-inertia power systems with hundreds of gigawatts of integrated PV.