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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantifying interfacial energetics of 2D semiconductor electrodes using in situ spectroelectrochemistry and many-body theory

Hot carrier extraction occurs in 2D semiconductor photoelectrochemical cells. Boosting the energy efficiency of hot carrier-based photoelectrochemical cells requires maximizing the hot carrier extraction rate relative to the cooling rate. One could expect to tune the hot carrier extraction rate constant (k ET ) via a Marcus–Gerischer relationship, where k ET depends exponentially on ΔG°' (the standard driving force for interfacial electron transfer). ΔG°' is defined as the energy level difference between a semiconductor's conduction/valence band (CB/VB) minima/maxima and the redox potential of reactant molecules in solution. A major challenge in the electrochemistry community is that conventional approaches to quantify ΔG°' for bulk semiconductors (e.g., Mott–Schottky measurements) cannot be directly applied to ultrathin 2D electrodes. The specific problem is that enormous electronic bandgap changes (>0.5 eV) and CB/VB edge movement take place upon illuminating or applying a potential to a 2D semiconductor electrode. Here, we develop an in situ absorbance spectroscopy approach to quantify interfacial energetics of 2D semiconductor/electrolyte interfaces using a minimal many-body model. Our results show that band edge movement in monolayer MoS 2 is significant (0.2–0.5 eV) over a narrow range of applied potentials (0.2–0.3 V). Such large band edge shifts could change k ET by a factor of 10–100, which has important consequences for practical solar energy conversion applications. We discuss the current experimental and theoretical knowledge gaps that must be addressed to minimize the error in the proposed optical approach.

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

Gyrokinetic particle simulations of interactions between energetic particles and magnetic islands induced by neoclassical tearing modes

Interactions between energetic particles (EPs) and neoclassical tearing mode (NTM) islands in the DIII-D tokamak are studied using the global gyrokinetic toroidal code (GTC). GTC simulations find that the EP radial profile is partially flattened within the magnetic island regions and that there are stochastic regions in the particle phase space. Radial particle flux is induced mainly around the magnetic island regions and decreases with time to almost zero when the initial EP distribution achieves a new steady-state in the absence of EP sources. Stochastic regions of magnetic field lines induced by the superposition of multiple islands have weak effects on the particle flux when the width of stochastic regions is smaller than the EP drift orbit width. In conclusion, the perturbed parallel EP current induced by the magnetic islands has weak stabilizing effects on the linear growth rate of the NTM instability in this DIII-D experiment.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Mechanisms of energetic-particle transport in magnetically confined plasmas

Super-thermal ions and electrons occur in both space and fusion plasmas. Because these energetic particles (EP) have large velocities, EP orbits necessarily deviate substantially from magnetic surfaces. Orbits are described by conserved constants of motion that define topological boundaries for different orbit types. Electric and magnetic field perturbations produced by instabilities can disrupt particle orbits, causing the constants of motion to change. The statistics of the “kicks” associated with these perturbations determines the resulting cross field transport. A unifying theme of this tutorial is the importance of the perturbation’s phase at the particle’s position Θ = k • r – ωt, where k and ω are the wavevector and frequency of the perturbation, r is the EP position, and t is the time. A distinction is made between field perturbations that resonate with an aspect of the orbital motion and those that do not. Resonance occurs when the wave phase returns to its initial value in an integer multiple of an orbital period. Convective transport occurs when resonant particles experience an unvarying wave phase. Alternatively, multiple wave-particle resonances usually decorrelate the phase, resulting in diffusive transport. Large orbits increase the number of important resonances and can cause chaotic orbits even for relatively small amplitude waves. In contrast, in the case of non-resonant perturbations, orbital phase averaging reduces transport. Here, large field perturbations introduce additional effects, including nonlinear resonances at fractional values of the orbital motion. In summary, large orbits are a blessing and a curse: For non-resonant modes, orbit-averaging reduces transport but, for resonant transport, large orbits facilitate jumps across topological boundaries and enhance the number of important resonances.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

VIPIR: A High-Throughput Drop-Weight Impact Instrument for Imaging the Initiation and Propagation of Reactions in Energetic Materials

Characterizing the handling safety and sensitivity of explosives has been a challenging area of study for over 60 years. Historically one of the most accessible and widely utilized experiments has been the drop-weight impact test, which involves dropping a weight on a small sample sandwiched between two anvils. Because this experiment generally only utilizes sound thresholds to determine whether or not a sample reacted, the physical and chemical properties governing sensitivity remain convolved. Better understanding of chemical and material characteristics is needed to give the chemistry and engineering communities a predictive tool to determine the handling sensitivity of explosives prior to pursuing expensive and potentially hazardous synthesis and formulation operations. Here, we are developing a high throughput drop tower instrument capable of imaging the deformation and flow of energetic materials during impact and the resulting thermal ignition and propagation events. This instrument is based on previous designs but has been modified for higher throughput and tailorable modifications in the future. Herein, we present key design features that enable high-speed visible and thermal imaging of explosive initiation by sub-shock impacts, as well as preliminary results in which ignition sites were observed in an erythritol tetranitrate sample.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Toroidal modeling of anisotropic thermal transport and energetic particle effects on stability of resistive plasma resistive wall mode

Effects of anisotropic thermal transport on the linear stability of the resistive plasma resistive wall mode (RPRWM) are investigated by the magnetohydrodynamic-kinetic hybrid code MARS-K [Liu et al., Phys. Plasmas 15, 112503 (2008)], including the kinetic contribution from energetic particles (EPs). It is found that thermal transport can further stabilize the RPRWM in the presence of drift kinetic contributions from EPs. This is different from the fluid model, which always predicts destabilization of the mode by thermal transport. Furthermore, the thermal transport effect is found to amplify the role played by an adiabatic term, associated with the radial distribution of EPs’ birth energy, in modifying the mode stability as well as the mode eigenfunction. The shape of the equilibrium profiles of EPs, in particular that of the temperature, is also found to strongly affect the mode stabilization. This profile effect is more pronounced in the absence of thermal transport. MARS-K computations show that the stabilizing effect by thermal transport is more likely to occur at slower plasma rotation and lower EP energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Apparatus for skidding sensitivity testing of energetic materials

A remote-operated apparatus for testing the detonation sensitivity of energetic materials is detailed. Using an air ram and rotating disk, the normal force and transverse velocity of the impact plane are controlled independently, enabling the exploration of varying impact conditions over a wide parameter space. A microcontroller local to the apparatus is used to automate apparatus operation and ensure temporal alignment of the impacting ram head with the rotating disk. Calculation of the firing parameters and issuing of operational commands are handled by a remote computer and relayed to the local microcontoller for execution at the hardware level. Finally, impact forces are taken from fast strain measurements obtained from gauges incorporated into the ram head. Infrared imaging of explosive samples provides insight to the peak thermal temperatures experienced at the sample surface during the impact event.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics

We report a spin-free formulation of the multireference (MR) driven similarity renormalization group (DSRG) based on the ensemble normal ordering of Mukherjee and Kutzelnigg (1997). This ensemble averages over all microstates of a given total spin quantum number, and therefore, it is invariant with respect to SU(2) transformations. As such, all equations may be reformulated in terms of spin-free quantities and they closely resemble those of spin-adapted closed-shell coupled cluster (CC) theory. The current implementation is used to assess the accuracy of various truncated MR-DSRG methods (perturbation theory up to third order and iterative methods with single and double excitations) in computing the constants of 33 first-row diatomic molecules. The accuracy trends for these first-row diatomics are consistent with our previous benchmark on a small subset of closed-shell diatomic molecules. We then present the first MR-DSRG application on transition-metal complexes by computing the spin splittings of the [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ molecules. A focal point analysis (FPA) shows that third-order perturbative corrections are essential to achieve reasonably converged energetics. The FPA based on the linearized MR-DSRG theory with one- and two-body operators and up to a quintuple- ζ basis set predicts the spin splittings of [Fe(H 2 O) 6 ] 2+ and [Fe(NH 3 ) 6 ] 2+ to be –35.7 and –17.1 kcal mol –1 , respectively, showing good agreement with the results of local CC theory with singles, doubles, and perturbative triples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High-level coupled-cluster energetics by merging moment expansions with selected configuration interaction

Inspired by our earlier semi-stochastic work aimed at converging high-level coupled-cluster (CC) energetics, we propose a novel form of the CC(P; Q) theory in which the stochastic Quantum Monte Carlo propagations, used to identify dominant higher-than-doubly excited determinants, are replaced by the selected configuration interaction (CI) approach using the perturbative selection made iteratively (CIPSI) algorithm. The advantages of the resulting CIPSI-driven CC(P; Q) methodology are illustrated by a few molecular examples, including the dissociation of F 2 and the automerization of cyclobutadiene, where we recover the electronic energies corresponding to the CC calculations with a full treatment of singles, doubles, and triples based on the information extracted from compact CI wave functions originating from relatively inexpensive Hamiltonian diagonalizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Excitons: Energetics and spatiotemporal dynamics

The concept of an exciton as a quasiparticle that represents collective excited states was originally adapted from solid-state physics and has been successfully applied to molecular aggregates by relying on the well-established limits of the Wannier exciton and the Frenkel exciton. However, the study of excitons in more complex chemical systems and solid materials over the past two decades has made it clear that simple concepts based on Wannier or Frenkel excitons are not sufficient to describe detailed excitonic behavior, especially in nano-structured solid materials, multichromophoric macromolecules, and complex molecular aggregates. In addition, important effects such as vibronic coupling, the influence of charge-transfer (CT) components, spin-state interconversion, and electronic correlation, which had long been studied but not fully understood, have turned out to play a central role in many systems. This has motivated new experimental approaches and theoretical studies of increasing sophistication. This article provides an overview of works addressing these issues that were published for A Special Topic of the Journal of Chemical Physics on ``Excitons: Energetics and spatio-temporal dynamics" and discusses their implications.

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

Prediction of the energetic particle redistribution by an improved critical gradient model and analysis of the transport threshold

Based on the theory of critical gradient model (CGM) and following the simulation method proposed by Waltz et al., a combination of TGLFEP and EPtran code is employed to predict the energetic particle (EP) transport induced by Alfvén eigenmodes (AEs). To be consistent with the experiment, recent improvements to the simulation method include consideration of threshold evolution and orbit loss due to finite orbit width. The revised CGM is applied to simulate two DIII-D experimental discharges (#142111 and #153071). It well reproduces the experimental profiles with multiple unstable AEs and large-scale EP transport. Discharge #142111 had previously been simulated using a nonlinear MHD-kinetic code MEGA with a transport mechanism based on stochasticity induced by overlapping AE. By comparing the simulated EP profiles, we find that the AE transport threshold is approximated by both the MEGA nonlinear stability threshold and the proposed CGM threshold (error <5% for single n and <17% for multiple n simulation). Both of them are larger than the linear stability threshold of the most unstable AE mode by a quantity of the order of the flux needed to sustain EP transport by the background turbulence. Additionally, we have also applied the improved CGM to simulate the α particle redistribution for a China Fusion Engineering Test Reactor steady state scenario. Because of the clear separation between the AE unstable region and the loss cone, only a moderate α particle loss of ~9.6% is predicted.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Verification of neoclassical toroidal viscosity induced by energetic particles

The thermal particles contributed neoclassical toroidal viscosity (NTV) have been successfully developed and explored by many impressive works such as the study by Shaing et al. [Phys. Plasmas 10, 1443 (2003)] and Zhu et al. [Phys. Rev. Lett. 96, 225002 (2006)]. In this work, the scope of the NTV study is extended to explore the contribution of energetic particles (EPs) through both theory and experiments. In theory, the existence of the NTV torque due to the precessional drift resonance of trapped EPs is identified based on the equivalence between the NTV torque and the perturbed drift kinetic energy [J. Park, Phys. Plasmas 18, 110702 (2011)]. Toroidal modeling with the Magneto Resistive Spectrum - drift Kinetic code [Y. Liu, Phys. Plasmas 15, 112503 (2008)], based on this equivalence, indicates that trapped EPs can contribute a significant amount of the NTV torque. Meanwhile, this work also focuses on developing the dedicated DIII-D experiments in the presence of the n = 2 external magnetic perturbation to verify the EP induced NTV (EP-NTV) by measuring the change of the NTV torque while varying the angle and the voltage of the neutral beam injection. However, the developed experiments have been unable to create conditions necessary to clearly demonstrate the presence of EP-NTV. The main challenge is separating the resonant and non-resonant momentum transport responses in the plasma. Finally, the experience, gained from this study, can help the further exploration of EP-NTV in the future experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Optimization of quasi-symmetric stellarators with self-consistent bootstrap current and energetic particle confinement

Quasi-symmetry can greatly improve the confinement of energetic particles and thermal plasma in a stellarator. The magnetic field of a quasi-symmetric stellarator at high plasma pressure is significantly affected by the bootstrap current, but the computational cost of accurate stellarator bootstrap calculations has precluded use inside optimization. Here, a new efficient method is demonstrated for optimization of quasi-symmetric stellarator configurations such that the bootstrap current profile is consistent with the geometry. The approach is based on the fact that all neoclassical phenomena in quasi-symmetry are isomorphic to those in axisymmetry. Therefore, accurate formulas for the bootstrap current in tokamaks, which can be evaluated rapidly, can be applied also in stellarators. The deviation between this predicted parallel current and the actual parallel current in the magnetohydrodynamic equilibrium is penalized in the objective function, and the current profile of the equilibrium is included in the parameter space. Quasi-symmetric configurations with significant pressure are thereby obtained with self-consistent bootstrap current and excellent confinement. In a comparison of fusion-produced alpha particle confinement across many stellarators, the new configurations have significantly lower alpha energy losses than many previous designs.

Landreman, M. (ORCID:000000027233577X)↗
DOE OSTI2022

Computational studies of structural, energetic, and electronic properties of pure Pt and Mo and mixed Pt/Mo clusters: Comparative analysis of characteristics and trends

The added technological potential of bimetallic clusters and nanoparticles, as compared to their pure (i.e., one-component) counterparts, stems from the ability to further fine-tune their properties and, consequently, functionalities through a simultaneous use of the “knobs” of size and composition. The practical realization of this potential can be greatly advanced by the knowledge of the correlations and relationships between the various characteristics of bimetallic nanosystems on the one hand and those of their pure counterparts as well as pure constituent components on the other hand. Here, in this study, we present results of a density functional theory based study of pure Pt n and Mo n clusters aimed at revisiting and exploring further their structural, electronic, and energetic properties. These are then used as a basis for analysis and characterization of the results of calculations on two-component Pt n-m Mo m clusters. The analysis also includes establishing relationships between the properties of the Pt n-m Mo m clusters and those of their Pt n-m and Mo m components. One of the particularly intriguing findings suggested by the calculated data is a linear dependence of the average binding energy per atom in sets of Pt n-m Mo m clusters that have the same fixed number m of Mo atoms and different number n-m of Pt atoms on the fractional content (n-m)/n of Pt atoms. We derive an analytical model that establishes the fundamental basis for this linearity and expresses its parameters—the m-dependent slope and intercept—in terms of characteristic properties of the constituent components, such as the average binding energy per atom of Mo m and the average per-atom adsorption energy of the Pt atoms on Mo m . The conditions of validity and degree of robustness of this model and of the linear relationship predicted by it are discussed.

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

Effects of NBI-induced energetic ions on internal kink stability in HL-2M

A systematic investigation is carried out, studying the effect of the neutral beam injection induced energetic particles (EPs) on the n = 1 (n is the toroidal mode number) internal kink (IK) instability in the HL-2M tokamak, utilizing the MARS-F/K code [Liu et al., Phys. Plasmas 7, 3681 (2000) and 15, 112503 (2008)]. A high-beta sawteething HL-2M scenario, simulated by the TRANSP code [Breslau et al. Computer Software (2018)], is chosen for this study. Compared to the fluid model, non-perturbative magnetohydrodynamic (MHD)-kinetic hybrid computations with MARS-K show a generally stabilization effect on the IK, due to drift kinetic resonances associated with EPs. Further, the bounce resonance of trapped EPs has minor influence on the mode stability. In the absence of the plasma equilibrium flow and with the assumed particle pitch distribution, the transit resonance of co-current (countercurrent) passing EPs destabilizes (stabilizes) the IK. With plasma flow, both co- and countercurrent passing EPs tend to stabilize the mode, but the effect is stronger with the countercurrent particles. These modeling results provide useful guidance for interpreting MHD instabilities in the future high-performance experiments in HL-2M.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Converging high-level coupled-cluster energetics via adaptive selection of excitation manifolds driven by moment expansions

A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of excitation manifolds defining higher--than--two-body components of the cluster operator inspired by CC(P;Q) moment expansions. Further, the usefulness of the resulting methodology is illustrated by molecular examples where the goal is to recover the electronic energies obtained using the CC method with a full treatment of singly, doubly, and triply excited clusters (CCSDT) when the noniterative triples corrections to CCSD fail.

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

Loss of energetic ions due to n = 1 internal kink instability in HL-2M

Effects of three-dimensional (3D) perturbations due to an unstable n = 1 (n is the toroidal mode number) internal kink (IK) on the energetic particles (EPs) are systematically investigated for the HL-2M tokamak, utilizing the MARS-F/K code and a recently developed test particle tracing module. A high-beta sawteething HL-2M scenario, simulated by the TRANSP code, is chosen for this study. In general, the 3D perturbation associated with an unstable IK is found to affect the EP drift orbit, confinement, and loss in HL-2M. The instability-induced EP loss fraction is found to be typically less than 10%, without counting for the prompt orbit loss associated with the 2D equilibrium field for counter-current particles. The latter reaches about 16% in HL-2M. For co-current EPs, a 100 G 3D magnetic field (inside the plasma) due to the IK does not induce any EP loss assuming a static perturbation. A sawtooth-like time-varying perturbation field, with the peak amplitude reaching 1000 G, can however produce about 30% loss for the co-current EPs in HL-2M. The majority of lost EPs tend to strike the lower divertor region, with a small fraction of particles striking the low-field side mid-plane region of the limiting surface.

36 MATERIALS SCIENCE↗