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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Partially polaron-transformed quantum master equation for exciton and charge transport dynamics

Polaron-transformed quantum master equation (PQME) offers a unified framework to describe the dynamics of quantum systems in both limits of weak and strong couplings to environmental degrees of freedom. Thus, the PQME serves as an efficient method to describe charge and exciton transfer/transport dynamics for a broad range of parameters in condensed or complex environments. However, in some cases, the polaron transformation (PT) being employed in the formulation invokes an over-relaxation of slow modes and results in premature suppression of important coherence terms. A formal framework to address this issue is developed in the present work by employing a partial PT that has smaller weights for low frequency bath modes. In this work, it is shown that a closed form expression of a second order time-local PQME including all the inhomogeneous terms can be derived for a general form of partial PT, although more complicated than that for the full PT. All the expressions needed for numerical calculation are derived in detail. Applications to a model of a two-level system coupled to a bath of harmonic oscillators, with test calculations focused on those due to homogeneous relaxation terms, demonstrate the feasibility and the utility of the present approach.

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

Theory and modeling of molecular modes in the NMR relaxation of fluids

Traditional theories of the nuclear magnetic resonance (NMR) autocorrelation function for intra-molecular dipole pairs assume a single-exponential decay, yet the calculated autocorrelation of realistic systems displays a rich, multi-exponential behavior, resulting in anomalous NMR relaxation dispersion (i.e., frequency dependence). We develop an approach to model and interpret the multi-exponential intra-molecular autocorrelation using simple, physical models within a rigorous statistical mechanical development that encompasses both rotational diffusion and translational diffusion in the same framework. Here, we recast the problem of evaluating the autocorrelation in terms of averaging over a diffusion propagator whose evolution is described by a Fokker–Planck equation. The time-independent part admits an eigenfunction expansion, allowing us to write the propagator as a sum over modes. Each mode has a spatial part that depends on the specified eigenfunction and a temporal part that depends on the corresponding eigenvalue (i.e., correlation time) with a simple, exponential decay. The spatial part is a probability distribution of the dipole pair, analogous to the stationary states of a quantum harmonic oscillator. Drawing inspiration from the idea of inherent structures in liquids, we interpret each of the spatial contributions as a specific molecular mode. These modes can be used to model and predict the NMR dipole–dipole relaxation dispersion of fluids by incorporating phenomena on the molecular level. We validate our statistical mechanical description of the distribution in molecular modes with molecular dynamics simulations interpreted without any relaxation models or adjustable parameters: the most important poles in the Padé–Laplace transform of the simulated autocorrelation agree with the eigenvalues predicted by the theory

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

Linear response of molecular polaritons

In this article, we show that the collective light–matter strong coupling regime where N molecular emitters couple to the photon mode of an optical cavity can be mapped to a quantum impurity model where the photon is the impurity that is coupled to a bath of anharmonic transitions. In the thermodynamic limit where N ≫ 1, we argue that the bath can be replaced with an effective harmonic bath, leading to a dramatic simplification of the problem into one of the coupled harmonic oscillators. We derive simple analytical expressions for linear optical spectra (transmission, reflection, and absorption) where the only molecular input required is the molecular linear susceptibility. This formalism is applied to a series of illustrative examples, showing the role of temperature, disorder, vibronic coupling, and optical saturation of the molecular ensemble, explaining that it is useful even when describing an important class of nonlinear optical experiments. For completeness, we provide Appendixes A–C that include a self-contained derivation of the relevant spectroscopic observables for arbitrary anharmonic systems (for both large and small N) within the rotating-wave approximation. While some of the presented results herein have already been reported in the literature, we provide a unified presentation of the results as well as new interpretations that connect powerful concepts in open quantum systems and linear response theory with molecular polaritonics.

Chemistry↗
DOE OSTI2026

General framework for quantifying dissipation pathways in open quantum systems. III. Off-diagonal subsystem–bath couplings

This paper extends the previously reported theory of dissipation pathways [C. W. Kim and I. Franco, J. Chem. Phys. 160, 214111 (2024)] to incorporate off-diagonal subsystem–bath coupling, which is often required to model molecular systems where the environment directly influences transitions and couplings between subsystem states. We systematically derive master equations for both population transfer and dissipation into individual bath components, for which we also rigorously prove energy conservation and detailed balance. The approach is based on second-order perturbation theory with respect to the subsystem–bath couplings, whose form is not limited to any specific model. The accuracy of the developed method is tested by applying it to diverse model Hamiltonians involving linearly coupled harmonic oscillator baths and comparing the outcomes against the hierarchical equations of motion (HEOM) method. Overall, our method accurately quantifies the contributions of specific bath components to the overall dissipation while significantly reducing the computational cost compared to numerically exact methods such as HEOM, thus offering a path to examine how vibronic interactions steer non-adiabatic processes in realistic chemical systems.

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

Sub Coulomb barrier d+ 208 Pb scattering in the time-dependent basis function approach

We employ the non-perturbative time-dependent basis function (tBF) approach to study the scattering of the deuteron on 208 Pb below the Coulomb barrier. We obtain the bound and discretized scattering states of the projectile, which form the basis representation of the tBF approach, by diagonalizing a realistic Hamiltonian in a large harmonic oscillator basis. We find that the higher-order inelastic scattering effects are noticeable for sub barrier scatterings with the tBF method. We have successfully reproduced experimental sub Coulomb barrier elastic cross section ratios with the tBF approach by considering only the electric dipole (E1) component of the Coulomb interaction between the projectile and the target during scatterings. Here, we find that the correction of the polarization potential to the Rutherford trajectory is dominant in reproducing the data at very low bombarding energies, whereas the role of internal transitions of the deuteron projectile induced by the E1 interaction during the scattering becomes increasingly significant at higher bombarding energies.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Low- n stability and plasma response to RMP in various STEP scenarios

The low-n (n is the toroidal mode number) magnetohydrodynamic (MHD) stability and plasma response are numerically investigated for various scenarios designed for STEP, that are relevant for the H-mode pedestal analysis. Control of the edge-localized modes (ELMs) with externally applied resonant magnetic perturbations (RMPs) is considered. Optimization of the ELM control coil current configuration, based on the computed plasma MHD response and well-established figures of merit validated on present-day experiments, finds reasonable robustness of a fixed coil phasing (for a given n-number) to control ELMs in all five STEP plasmas considered. Based on certain semi-empirical criteria, the required coil current to achieve ELM suppression is estimated to be about 10–20 kAt with the n = 1 or 2 RMP configuration and about 100–200 kAt for the n = 4 RMP. Systematic linear stability calculations are used to map out stability windows for the low-n kink-peeling modes, in terms of the ideal-wall location and variation of the edge safety factor q 95 with respect to the target design. The kink-peeling stability boundary is found to be generally sensitive to the q 95 variation, which has implications for achieving the quiescent H-mode regime in STEP. Full toroidal quasilinear initial-value simulations for these STEP plasmas find that generation of the edge-harmonic oscillations (EHOs) depends sensitively on the plasma scenario, the initial linear stability of the kink-peeling modes, the initial plasma toroidal flow and q 95 . In general, it is easier (more robust) to access the EHO-regime for two of the cases considered with smaller plasma volume and higher on-axis safety factor. Finally, quasilinear simulations find robust density pumpout due to applied RMPs in these STEP plasmas, but the effect on the plasma toroidal flow varies among different cases.

EHO↗
DOE OSTI2026

MHD-induced SOL filaments and divertor heat flux striations in NSTX

Magnetohydrodynamic (MHD) activity in NSTX has been found to induce striated heat flux patterns at the divertor. These striated heat fluxes were previously interpreted as strike-point splitting caused by stochastic magnetic lobes near the X-point. Recent analysis indicates that MHD can directly generate filaments in the scrape-off layer (SOL), and the MHD-related filaments are consistent with the rotation and the frequency of the MHD. Magnetic field line tracing from the mid-plane of the MHD-related filaments to the divertor is consistent with the location of striated heat fluxes on the divertor. Additionally, gas puff imaging (GPI) diagnostic data shows the generation of regular blobs following each edge harmonic oscillation (EHO) toroidal mode number n = 1 perturbation, which indicates that the MHD perturbation directly drives the blobs. These blobs are responsible for the divertor heat flux striations. Here, this finding provides a new framework for understanding MHD-induced edge transport and has important implications for heat-load control in NSTX-U and future spherical tokamaks.

MHD↗
DOE OSTI2023

Quantum simulation of bosons with the contracted quantum eigensolver

Abstract Quantum computers are promising tools for simulating many-body quantum systems due to their potential scaling advantage over classical computers. While significant effort has been expended on many-fermion systems, here we simulate a model entangled many-boson system with the contracted quantum eigensolver (CQE). We generalize the CQE to many-boson systems by encoding the bosonic wavefunction on qubits. The CQE provides a compact ansatz for the bosonic wave function whose gradient is proportional to the residual of a contracted Schrödinger equation. We apply the CQE to a bosonic system, where N quantum harmonic oscillators are coupled through a pairwise quadratic repulsion. The model is relevant to the study of coupled vibrations in molecular systems on quantum devices. Results demonstrate the potential efficiency of the CQE in simulating bosonic processes such as molecular vibrations with good accuracy and convergence even in the presence of noise.

Physics↗
DOE OSTI2020

Suppression of edge localized modes with real-time boron injection using the tungsten divertor in EAST

We report an observation of robust suppression of edge-localized modes (ELMs) in the Experimental Advanced Superconducting Tokamak (EAST), enabled by continuous boron (B) powder injection. Edge harmonic oscillations appear during B powder injection, providing sufficient particle transport to maintain constant density and avoid impurity accumulation in ELM-stable plasmas. Here, quasi-steady ELM suppression discharges are demonstrated with modest energy confinement improvement and over a wide range of conditions: heating power and technique variation, electron density range over a factor ~3.5, deuterium or helium ion species, and with either direction of the toroidal magnetic field. ELM suppression is observed above a threshold edge B intensity and ceases within 0.5 s of termination of the B injection. In contrast to ELM suppression accompanied by recycling reduction during Li powder injection in NSTX and EAST (Maingi et al 2018 Nucl. Fusion 58 024003), reduced recycling due to hydrogenic species retention is unnecessary for the ELM suppression with B powder injection, paving the way for its consideration as an ELM control tool for future fusion devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

MARS-Q modeling of kink-peeling instabilities in DIII-D QH-mode plasma

In quiescent H-mode (QH-mode) regime, edge harmonic oscillations (EHOs) are believed to provide necessary radial transport to prevent occurrence of large edge localized modes. A systematic modeling study is performed here on the low- n EHOs in a DIII-D QH-mode plasma (Chen et al 2016 Nucl. Fusion 56 076011), by utilizing the MARS-Q code (Liu et al 2013 Phys. Plasmas 20 042503). Both the n = 1 and n = 2 instabilities are found to be strongly localized near the plasma edge, exhibiting the edge-peeling characteristics. The DIII-D resistive wall is found to have minor effects on these instabilities. The plasma resistivity is found to strongly modify the mode growth rate. Assuming the Spitzer model for the plasma resistivity, the computed mode growth rate scales as S sup>-1/3 with S being the Lundquist number. Toroidal flow of the plasma slightly stabilizes these edge localized kink-peeling modes. Drift kinetic effects all have a destabilization effect on these modes. Non-perturbative magneto-hydrodynamic-kinetic hybrid computations find that the drift kinetic effects associated with thermal particle species push the peak location of the eigenmode radially inward but still in the pedestal region. The modeled plasma temperature and density fluctuations in the plasma edge region, as well as the poloidal magnetic field perturbations along both the low and high field sides of the plasma surface, are in good agreement with experimental measurements. Finally, the quasi-linear initial value simulations find a strong non-linear interplay between the kink-peeling instability and the toroidal flow near the plasma edge. The combined effect of the damping of the flow amplitude and change of the edge flow shear is found to be the stabilizing factor for the kink-peeling mode, leading to the mode saturation and thus EHOs.

Physics↗
DOE OSTI2021

Stabilization of kink/peeling modes by coupled rotation and ion diamagnetic drift effects in quiescent H-mode plasmas in DIII-D and JT-60U

Magnetohydrodynamic stability at the edge pedestal in several quiescent H-mode (QH-mode) plasmas in DIII-D and JT-60U experiments was analyzed by considering plasma rotation and ion diamagnetic drift effects. It was identified that a kink/peeling mode, which is a prime candidate for a trigger of edge harmonic oscillation in QH-mode, is stabilized by plasma rotation when considering the ion diamagnetic drift simultaneously in both experiments. Furthermore, the stabilizing effect by rotation becomes more effective in case using the rotation profile of the main ion species evaluated by assuming radial force balance. In addition, when inverting the rotation direction, it was found that the kink/peeling mode is more stabilized when considering the rotation of the main ion species, though the mode is less stabilized by the rotation of impurity ion species. The result implies that the kink/peeling mode stability in QH-mode plasmas is sensitive to how the rotation profile is evaluated, but it is shown that a qualitative trend stabilizing the kink/peeling mode by rotation can be reproduced with the poloidal rotation profile of an impurity predicted numerically based on the neoclassical theory.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Resonance in radio frequency sheath admittance and enhanced impurity emission near the ion cyclotron frequency

Ion cyclotron resonance heating (ICRH) is of considerable interest among all auxiliary heating techniques, because it transfers power directly to ions, targets the high-density core, and involves the cheapest radio-frequency (RF) components. During ICRH operation, RF sheaths form on the ICRH antenna itself, nearby hardware, and far-field surfaces. These sheaths are associated with large hot-spot formation and impurity emissions. This work presents high-resolution numerical modelling of RF sheaths in nuclear fusion scenarios using hPIC2, a Debye-scale particle-in-cell code. The modelling reveals a new RF sheath phenomenon which occurs when the RF is resonant with a species ion cyclotron frequency or harmonic in an oblique magnetic field. This resonance of the RF sheath causes modifications of the energy-angle distributions of the ions impacting on the walls, with consequent increase in wall impurity emission. Due to the 1/ R scaling of the magnetic field in a tokamak, such cases are possible on divertor or vacuum chamber surfaces, depending on the geometry of the tokamak and the RF heating scenario. A simple physics interpretation using a driven damped harmonic oscillator is proposed, where the ion sheath transit time plays the role of damping the RF sheath admittance. Critically, the resonance leads to increased ion heat flux at the wall as well as increased physical sputtering, despite a lack of increase in RF rectified sheath potential.

ICRH antenna↗
DOE OSTI2024

NSTX-U research advancing the physics of spherical tokamaks

Abstract The objectives of NSTX-U research are to reinforce the advantages of STs while addressing the challenges. To extend confinement physics of low- A , high beta plasmas to lower collisionality levels, understanding of the transport mechanisms that set confinement performance and pedestal profiles is being advanced through gyrokinetic simulations, reduced model development, and comparison to NSTX experiment, as well as improved simulation of RF heating. To develop stable non-inductive scenarios needed for steady-state operation, various performance-limiting modes of instability were studied, including MHD, tearing modes, and energetic particle instabilities. Predictive tools were developed, covering disruptions, runaway electrons, equilibrium reconstruction, and control tools. To develop power and particle handling techniques to optimize plasma exhaust in high performance scenarios, innovative lithium-based solutions are being developed to handle the very high heat flux levels that the increased heating power and compact geometry of NSTX-U will produce, and will be seen in future STs. Predictive capabilities accounting for plasma phenomena, like edge harmonic oscillations, ELMs, and blobs, are being tested and improved. In these ways, NSTX-U researchers are advancing the physics understanding of ST plasmas to maximize the benefit that will be gained from further NSTX-U experiments and to increase confidence in projections to future devices.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Machine-learning Kohn–Sham potential from dynamics in time-dependent Kohn–Sham systems

Abstract The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems. Here, we propose a machine learning method to develop the energy functional and the Kohn–Sham potential of a time-dependent Kohn–Sham (TDKS) system is proposed. The method is based on the dynamics of the Kohn–Sham system and does not require any data on the exact Kohn–Sham potential for training the model. We demonstrate the results of our method with a 1D harmonic oscillator example and a 1D two-electron example. We show that the machine-learned Kohn–Sham potential matches the exact Kohn–Sham potential in the absence of memory effect. Our method can still capture the dynamics of the Kohn–Sham system in the presence of memory effects. The machine learning method developed in this article provides insight into making better approximations of the energy functional and the Kohn–Sham potential in the TDKS system.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

High-dynamic-range quantum sensing of magnons and their dynamics using a superconducting qubit

Magnons, the quanta of collective spin excitations in magnetic materials, may enable functionalities, such as nonreciprocity and transduction in hybrid quantum devices. To assess the potential of such applications, it is necessary to understand magnon dynamics beyond the simple harmonic oscillator regime, where theory predicts effects like population-dependent damping and quantum fluctuations in the form of magnon shot noise. Probing these phenomena requires sensors with high sensitivity and the ability to resolve magnon properties across different excitation regimes. Here, we demonstrate accurate and sensitive detection of magnon population and decay over a wide range of occupation numbers. We use a superconducting qubit to probe magnons in a ferrimagnet over approximately 2000 excitations. Using qubit control and parametrically induced qubit-magnon interactions, we demonstrate few-excitation sensitive detection of magnons with a dynamic range of approximately 30 dB, and are able to accurately resolve their decay with few-ns sensitivity. These capabilities offer a powerful and practical technique for probing magnon dynamics in or beyond the linear regime over a wide range of excitations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Applications of the modified Hulthén-Kohn method for bound and scattering states

We adapt the Hulthén–Kohn method suggested by Efros [Phys. Rev. C 99, 034620 (2019)] for calculating various observables in the continuum and discrete spectrum using two-body interactions in single- and coupled channel systems. We explore the convergence of phase shifts and wave functions as well as the location of S-matrix poles which enables obtaining both resonance and bound state parameters. We find that employing a harmonic oscillator basis, together with an interaction smoothing scheme introduced by Gyarmati et al. [Nucl. Phys. A 326, 119 (1979)], and adopting approximate bound-state solutions for the short-range components of basis wave functions lead to good convergence even with restricted oscillator quanta accessible for modern no-core shell model codes. The adapted Efros method will facilitate ab initio many-body nuclear structure applications.

Nuclear reactions↗
DOE OSTI2026

Emergent viscous hydrodynamics from a single quantum particle

We investigate an explicit example of how spatial decoherence can lead to hydrodynamic behavior in the late-time, long-wavelength regime of open quantum systems. We focus on the case of a single nonrelativistic quantum particle linearly coupled to a thermal bath of noninteracting harmonic oscillators at temperature T , a la Caldeira and Leggett. Taking advantage of decoherence in the position representation, we expand the reduced density matrix in powers of the off-diagonal spatial components, so that high-order terms are suppressed at late times. Truncating the resulting power series at second order leads to a set of dissipative transient hydrodynamic equations similar to the nonrelativistic limit of equations widely used in simulations of the quark-gluon plasma formed in ultrarelativistic heavy-ion collisions. Transport coefficients are directly determined by the damping constant γ , which quantifies the influence of the environment. The asymptotic limit of our hydrodynamic equations reduces to the celebrated Navier-Stokes equations for a compressible fluid in the presence of a drag force. Furthermore, our results shed new light on the onset of hydrodynamic behavior in open quantum systems where a system with few degrees of freedom is coupled to a large thermal environment.

Hydrodynamics↗
DOE OSTI2025

Exploring the onset of collectivity approaching 𝑁=40 with masses of manganese isotopes

Isotopes in the region of the nuclear chart below 68 Ni have been the subject of intense experimental and theoretical effort due to the potential onset of a new “island of inversion” when crossing the harmonic oscillator subshell closure at 𝑁=40. Here, we have measured the masses of 64−68 Mn using TITAN's multiple-reflection time-of-flight mass spectrometer, resulting in the first precision mass measurements of 67 Mn and 68 Mn. These results are compared to ab initio calculations and modern shell model calculations and show an increase in collectivity approaching 𝑁=40.

binding energy & masses↗