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Results for “linear scaling”

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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Dimensional analysis on microscale gas breakdown with electric field nonuniformity and positive space charge effects

A dimensional method was employed to evaluate the microscale gas breakdown characteristics at atmospheric pressure, resulting in a universal breakdown curve applicable to different types of gases (e.g., Ar, Xe, Ne, and N2). As the gap distance decreases, the breakdown mode transitions from ion-induced secondary electron emission to the field emission regime. In the field emission regime, the positive space charge effect becomes more significant. We discovered that incorporating the positive space charge effect in the field emission regime can be achieved by modifying the local electric field enhancement factor β. Consequently, we propose an effective electric field enhancement factor, βeff, which scales linearly with β, to accurately reproduce the breakdown curve while considering the positive space charge effect. This proposed approach significantly simplifies the numerical model. Additionally, we examined the effects of gas pressure, gap distance, cathode properties (e.g., work function and secondary electron emission coefficient), and electric field nonuniformity.

Physics↗
DOE OSTI2023

Large-volume CdZnTe bar detectors characterized by laser-induced transient currents

In this work, we studied the free-carrier transport properties and space-charge formation/polarization in a CdZnTe bar-shaped radiation detector using the Laser-Induced Transient Current technique. We found out that a steady-state space charge ranging from 8 x 10 8 to 2.1 x 10 9 cm -3 is formed throughout the detector at about 0.5 s following biasing. The measured current waveforms were modeled by Monte Carlo simulations after taking into account the electric and weighting fields inside the detector and shielding box. Modeling of the unpolarized waveforms revealed an exceptionally high electron mobility-lifetime product μ e τ e ≥0.095cm 2 V -1 . The observed formation of positive space charge in the biased detector and linear scaling of the current waveform shapes on applied bias revealed that the detector polarization is attributed to carrier injection at the anode. In conclusion, measurements in pulsed and DC bias in modified electrode geometry proved the surface-charge formation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Ab initio calculations of low-energy quasiparticle lifetimes in bilayer graphene

Motivated by recent experimental results we calculate from first-principles the lifetime of low-energy quasiparticles in bilayer graphene (BLG). Here, we take into account the scattering rate arising from electron-electron interactions within the GW approximation for the electron self-energy and consider several p-type doping levels ranging from 0 to ρ ≈ 2.4 × 10 12 holes/cm 2 . In the undoped case we find that the average inverse lifetime scales linearly with energy away from the charge neutrality point, with values in good agreement with experiments. The decay rate is approximately three times larger than in monolayer graphene, a consequence of the enhanced screening in BLG. In the doped case, the dependence of the inverse lifetime on quasiparticle energy acquires a non-linear component due to the opening of an additional decay channel mediated by acoustic plasmons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exciton and biexciton transient absorption spectra of CdSe quantum dots with varying diameters

Transient absorption (TA) spectroscopy of semiconductor nanocrystals (NCs) is often used for excited state population analysis, but recent results suggest that TA bleach signals associated with multiexcitons in NCs do not scale linearly with exciton multiplicity. In this manuscript, we probe the factors that determine the intensities and spectral positions of exciton and biexciton components in the TA spectra of CdSe quantum dots (QDs) of five diameters. We find that, in all cases, the peak intensity of the biexciton TA spectrum is less than 1.5 times that of the single exciton TA spectrum, in stark contrast to a commonly made assumption that this ratio is 2. The relative intensities of the biexciton and exciton TA signals at each wavelength are determined by at least two factors: the TA spectral intensity and the spectral offset between the two signals. We do not observe correlations between either of these factors and the particle diameter, but we find that both are strongly impacted by replacing the native organic surface-capping ligands with a hole-trapping ligand. These results suggest that surface trapping plays an important role in determining the absolute intensities of TA features for CdSe QDs and not just their decay kinetics. Our work highlights the role of spectral offsets and the importance of surface trapping in governing absolute TA intensities. It also conclusively demonstrates that the biexciton TA spectra of CdSe QDs at the band gap energy are less than twice as intense as those of the exciton.

Chemistry↗
DOE OSTI2024

A reactive molecular dynamics model for uranium/hydrogen containing systems

Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and the computationally expensive nature of quantum-based methods generally required to study such processes. In this regard, we have developed a Chebyshev Interaction Model for Efficient Simulation (ChIMES) that can be employed to compute energies and forces of U and UH3 bulk structures with vacancies and hydrogen interstitials with accuracy similar to that of Density Functional Theory (DFT) while yielding linear scaling and orders of magnitude improvement in computational efficiency. Here, we show that the bulk structural parameters, uranium and hydrogen vacancy formation energies, and diffusion barriers predicted by the ChIMES potential are in strong agreement with the reference DFT data. We then use ChIMES to conduct molecular dynamics simulations of the temperature-dependent diffusion of a hydrogen interstitial and determine the corresponding diffusion activation energy. Our model has particular significance in studies of actinides and other high-Z materials, where there is a strong need for computationally efficient methods to bridge length and time scales between experiments and quantum theory.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Accurate and efficient open-source implementation of domain-based local pair natural orbital (DLPNO) coupled-cluster theory using a t1-transformed Hamiltonian

We present an efficient, open-source formulation for coupled-cluster theory through perturbative triples with domain-based local pair natural orbitals [DLPNO-CCSD(T)]. Similar to the implementation of the DLPNO-CCSD(T) method found in the ORCA package, the most expensive integral generation and contraction steps associated with the CCSD(T) method are linear-scaling. In this work, we show that the t1-transformed Hamiltonian allows for a less complex algorithm when evaluating the local CCSD(T) energy without compromising efficiency or accuracy. Our algorithm yields sub-kJ mol−1 deviations for relative energies when compared with canonical CCSD(T), with typical errors being on the order of 0.1 kcal mol−1, using our TightPNO parameters. We extensively tested and optimized our algorithm and parameters for non-covalent interactions, which have been the most difficult interaction to model for orbital (PNO)-based methods historically. To highlight the capabilities of our code, we tested it on large water clusters, as well as insulin (787 atoms).

Chemistry↗
DOE OSTI2024

A meshless stochastic method for Poisson–Nernst–Planck equations

A plethora of biological, physical, and chemical phenomena involve transport of charged particles (ions). Its continuum-scale description relies on the Poisson–Nernst–Planck (PNP) system, which encapsulates the conservation of mass and charge. The numerical solution of these coupled partial differential equations is challenging and suffers from both the curse of dimensionality and difficulty in efficiently parallelizing. We present a novel particle-based framework to solve the full PNP system by simulating a drift–diffusion process with time- and space-varying drift. We leverage Green’s functions, kernel-independent fast multipole methods, and kernel density estimation to solve the PNP system in a meshless manner, capable of handling discontinuous initial states. The method is embarrassingly parallel, and the computational cost scales linearly with the number of particles and dimension. We use a series of numerical experiments to demonstrate both the method’s convergence with respect to the number of particles and computational cost vis-à-vis a traditional partial differential equation solver.

Chemistry↗
DOE OSTI2024

Toroidal Alfvén mode instability driven by plasma current in low-density Ohmic plasmas of the spherical tori

Due to intrinsically low magnetic fields, at low density the drift speed of the current-carrying electrons in spherical tokamaks can exceed fraction of the Alfvén speed sufficient for the excitation of the Alfvén gap modes. A particular case of the toroidal mode, observed during minor disruptions in Ohmic shots on SUNIST [Liu et al., Phys. Plasmas 23, 120706 (2016)], is considered in the present communication. Due to the negligible effect of the electron pressure gradient, the growth rate scales linearly with the drift speed, with slope inversely proportional to electron thermal velocity. In the absence of continuum damping, the threshold value of the drift speed for TAE excitation is independent of electron temperature.

Marchenko, V. S. (ORCID:0000000261480533)↗
DOE OSTI2025

Experimental and computational study of phase space dynamics in strongly coupled plasmas with steep density gradients

Understanding how plasmas thermalize when density gradients are steep remains a fundamental challenge in plasma physics, with direct implications for fusion experiments and astrophysical phenomena. Standard hydrodynamic models break down in these regimes, and kinetic theories make predictions that have never been directly tested. Here, we present the first detailed phase-space measurements of a strongly coupled plasma as it evolves from sharp density gradients to thermal equilibrium. Using laser-induced fluorescence imaging of an ultracold calcium plasma, we track the complete ion distribution function f(x,v,t). We discover that commonly used kinetic models (Bhatnagar–Gross–Krook and Lenard–Bernstein) overpredict thermalization rates, even while correctly capturing the initial counterstreaming plasma formation. Our measurements reveal that the initial ion acceleration response scales linearly with electron temperature, and that the simulations underpredict the initial ion response. In our geometry we demonstrate the formation of well-controlled counterpropagating plasma beams. This experimental platform enables precision tests of kinetic theories and opens new possibilities for studying plasma stopping power and flow-induced instabilities in strongly coupled systems.

Bergeson, Scott (ORCID:0000000231249226)↗
DOE OSTI2023

Photoelectron spectroscopy with entangled photons; enhanced spectrotemporal resolution

In this theoretical study, we show how photoelectron signals generated by time-energy entangled photon pairs can monitor ultrafast excited state dynamics of molecules with high joint spectral and temporal resolutions, not limited by the Fourier uncertainty of classical light. This technique scales linearly, rather than quadratically, with the pump intensity, allowing the study of fragile biological samples with low photon fluxes. Since the spectral resolution is achieved by electron detection and the temporal resolution by a variable phase delay, this technique does not require scanning the pump frequency and the entanglement times, which significantly simplifies the experimental setup, making it feasible with current instrumentation. Application is made to the photodissociation dynamics of pyrrole calculated by exact nonadiabatic wave packet simulations in a reduced two nuclear coordinate space. This study demonstrates the unique advantages of ultrafast quantum light spectroscopy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Characterizing Tradeoffs in Memory, Accuracy, and Speed for Chemistry Tabulation Techniques

Chemistry tabulation is a common approach in practical simulations of turbulent combustion at engineering scales. Linear interpolants have traditionally been used for accessing precomputed multidimensional tables but suffer from large memory requirements and discontinuous derivatives. Higher-degree interpolants address some of these restrictions but are similarly limited to relatively low-dimensional tabulation. Artificial neural networks (ANNs) can be used to overcome these limitations but cannot guarantee the same accuracy as interpolants and introduce challenges in reproducibility and reliable training. These challenges are enhanced as the physics complexity to be represented within the tabulation increases. Here, we assess the efficiency, accuracy, and memory requirements of Lagrange polynomials, tensor product B-splines, and ANNs as tabulation strategies. We analyze results in the context of nonadiabatic flamelet modeling where higher dimension counts are necessary. While ANNs do not require structuring of data, providing benefits for complex physics representation, interpolation approaches often rely on some structuring of the table. Interpolation using structured table inputs that are not directly related to the variables transported in a simulation can incur additional query costs. This is demonstrated in the present implementation of heat losses. We show that ANNs, despite being difficult to train and reproduce, can be advantageous for high-dimensional, unstructured datasets relevant to nonadiabatic flamelet models. Furthermore we demonstrate that Lagrange polynomials show significant speedup for similar accuracy compared to B-splines.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Electrically-driven IMT and volatile memristor behavior in NdNiO 3 films

Abstract Transition metal oxides with insulator-metal transitions (IMTs) are uniquely suited for volatile memristor devices that mimic the spiking of biological neurons. Unlike most non-volatile memristors, which often operate via ion migration into filaments, volatile devices utilize a reversible phase change that returns to a ground state in the absence of applied stimulus. In these devices, Joule heating triggers the IMT and changes the bulk resistivity rather than influencing conduction through defects, as in previous studies. This volatile resistive switching behavior has previous been leveraged in niobium and vanadium oxides, but not in rare-earth nickelates, despite their tunable transition temperatures. This study demonstrates an electrically driven IMT in the prototypical rare-earth nickelate, NdNiO 3 , in large area devices. While previous work examining the electrically-driven IMT in NdNiO 3 suggests defect-dominated conduction, this study shows clear s-type negative differential resistance (NDR) consistent with temperature-dependent resistivity measurements. The NDR peak-to-valley voltage scales linearly with temperature as expected for conductivity pathways dominated by bulk IMT behavior. Unlike other transition metal oxides, which are modeled using the insulator-metal phase fraction as the internal state variable, a thermoelectric model with temperature as the internal state variable is found to more accurately describe the current–voltage characteristic of NdNiO 3 volatile memristors. Overall, we report the synthesis, fabrication, and characterization of NdNiO 3 volatile memristors with resistivity dominated by bulk-like IMT behavior which is scalable and not dependent upon oxygen vacancy migration or defect mediated conduction pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Outlook for active plasma spectroscopy with entangled two-photon absorption

Entangled two-photon absorption (ETPA) exhibits a quantum-enhanced two-photon absorption cross-section and a linear scaling with incident power that exceeds classical two-photon absorption (TPA) at low photon flux. Here, we assess the feasibility and applications of ETPA for active plasma spectroscopy. The ETPA-absorbed power for an Ar + species in a helicon plasma scenario is calculated to be as high as 0.6 nW cm −1 along the incident beam path for nondegenerate-entangled photon pairs that are near-resonant with an intermediate level. The ETPA absorption power exceeds classical TPA and Bremsstrahlung emission, a necessary condition for a feasible fluorescence measurement. Applications of ETPA plasma spectroscopy may include trace impurity detection, ground-state excitation, and continuous-wave pumping for high-bandwidth turbulence measurements. Possible benefits of plasma measurements are less harm to optical components with lower incident flux and reduced stray light that can contaminate optical diagnostics.

active plasma spectroscopy↗
DOE OSTI2023

Degenerate parametric down-conversion facilitated by exciton-plasmon polariton states in a nonlinear plasmonic cavity

Abstract We study the effect of degenerate parametric down-conversion (DPDC) in an ensemble of two-level quantum emitters (QEs) coupled via near-field interactions to a single surface plasmon (SP) mode of a nonlinear plasmonic cavity. For this purpose, we develop a quantum driven-dissipative model capturing non-equilibrium dynamics of the system in which incoherently pumped QEs have transition frequency tuned near the second-harmonic response of the SPs. Considering the strong coupling regime, i.e. the SP-QE interaction rate exceeds system dissipation rates, we find a critical SP-QE coupling attributed to the phase transition between normal and lasing steady states. Examining fluctuations above the system’s steady states, we predict new elementary excitations, namely, the exciton-plasmon polaritons formed by the two-SP quanta and single-exciton states of QEs. The contribution of two-SP quanta results in the linear scaling of the SP-QE interaction rate with the number of QEs,  o , as opposed to the  o -scaling known for the Dicke and Tavis–Cummings models. We further examine how SP-QE interaction scaling affects the polariton dispersions and power spectra in the vicinity of the critical coupling. For this purpose, we compare the calculation results assuming a finite ensemble of QEs and the model thermodynamic limit. The calculated power spectra predict an interplay of coherent photon emission by QEs near the second-harmonic frequency and correlated photon-pair emission at the fundamental frequency by the SPs (i.e. the photonic DPDC effect).

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Neural network based fast prediction of β N limits in HL-2M

Artificial neural networks (NNs) are trained, based on the numerical database, to predict the no-wall and ideal-wall β N limits, due to onset of the n = 1 ( n is the toroidal mode number) ideal external kink instability, for the HL-2M tokamak. The database is constructed by toroidal computations utilizing both the equilibrium code CHEASE (Lütjens et al 1992 Comput. Phys. Commun. 69 287) and the stability code MARS-F (Liu et al 2000 Phys. Plasmas 7 3681). The stability results show that (1) the plasma elongation generally enhances both β N limits, for either positive or negative triangularity plasmas; (2) the effect is more pronounced for positive triangularity plasmas; (3) the computed no-wall β N limit linearly scales with the plasma internal inductance, with the proportionality coefficient ranging between 1 and 5 for HL-2M; (4) the no-wall limit substantially decreases with increasing pressure peaking factor. Furthermore, both the NN model and the convolutional neural network (CNN) model are trained and tested, producing consistent results. The trained NNs predict both the no-wall and ideal-wall limits with as high as 95% accuracy, compared to those directly computed by the stability code. Additional test cases, produced by the Tokamak Simulation Code (Jardin et al 1993 Nucl. Fusion 33 371), also show reasonable performance of the trained NNs, with the relative error being within 10%. The constructed database provides effective references for the future HL-2M operations. The trained NNs can be used as a real-time monitor for disruption prevention in the HL-2M experiments, or serve as part of the integrated modeling tools for ideal kink stability analysis.

Physics↗
DOE OSTI2025

Modeling fast ion losses due to tearing and internal kink perturbations in MAST-U

Fast ion (FI) loss properties in the presence of tearing mode and internal kink perturbations are numerically investigated for discharges in the MAST-U spherical tokamak, utilizing the MARS-F magnetohydrodynamic stability code and the REORBIT test particle guiding-center orbit-following module. Here, tracing about 100 000 particle markers sampled from the equilibrium distribution of the neutral-beam injection induced FIs, it is found that about 10% out of the total strike the limiting surface (including the divertor surface) in MAST-U discharge 46943, assuming a maximum perturbation of 100 G inside the plasma (corresponding to ~6 G at the Mirnov probe location at the outboard mid-plane). Detailed particle tracing, assuming a uniform initial distribution in the 2D phase space (at given radial locations), reveals that initially counter-current FIs launched near the plasma edge are subject to significant prompt losses, while almost all initially co-current ions remain well confined at the assumed perturbation level. Most lost FIs strike the lower-half of the limiting surface. Finite gyro-radius effects prevent lost ions from striking the top-outer corner of the super-X divertor chamber. A scan of the perturbation level (based on discharge 45163) reveals, not surprisingly, an approximately linear scaling of the particle loss fraction (for counter-current FIs) with respect to the perturbation amplitude.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Modeling features in the redshift-space halo power spectrum with perturbation theory

In this work, we study the ability of perturbative models with effective field theory contributions and infra-red resummation to model the redshift space clustering of biased tracers in models where the linear power spectrum has "features"- either imprinted during inflation or induced by non-standard expansion histories. We show that both Eulerian and Lagrangian perturbation theory are capable of reproducing the Fourier space two-point functions of halos up to the non-linear scale from a suite of 40963 particle N-body simulations. This is the first demonstration that perturbative models can accurately fit the redshift-space clustering of biased tracers in N-body simulations of such theories. By comparing different theoretical models and IR resummation schemes we assess the current theoretical uncertainty in predicting power spectra for models with features. Our results suggest that future surveys will be able to detect or tightly constrain features in the primordial spectrum below the one percent level across a wide range of scales.

redshift surveys↗
DOE OSTI2021

An emulator for the Lyman-α forest in beyond-ΛCDM cosmologies

Interpreting observations of the Lyman-α forest flux power spectrum requires interpolation between a small number of expensive simulations. We present a Gaussian process emulator modelling the 1D flux power spectrum as a function of the amplitude and slope of the small-scale linear matter power spectrum, and the state of the intergalactic medium at the epoch of interest (2 < z < 4). This parameterisation enables the prediction of the flux power spectrum in extended cosmological models that are not explicitly included in the training set, eliminating the need to construct bespoke emulators for a number of extensions to ΛCDM. Our emulator is appropriate for cosmologies in which the linear matter power spectrum is described to percent level accuracy by just an amplitude and slope across the epoch of interest, and in the regime probed by eBOSS/DESI data. We demonstrate this for massive neutrino cosmologies, where the emulator is able to predict the flux power spectrum in a Σm ν = 0.3 eV neutrino cosmology to sub-percent accuracy, without including massive neutrinos in the training simulations. Further parameters would be required to describe models with sharp features in the linear power, such as warm or light axion dark matter. This work will facilitate the combination of upcoming DESI data with observations of the cosmic microwave background, to obtain constraints on neutrino mass and other extensions to ΛCDM cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗