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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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Similarity properties in capacitive radio frequency plasmas with nonlinear collision processes

Abstract Similarity laws (SL) are essential for correlating the characteristics of plasmas at different dimensional scales, which have been validated for radio frequency (rf) discharges at low pressure but under limited conditions. In this work, we evaluate the effects of nonlinear collisions (e.g. stepwise ionization) on the similarity properties in capacitive rf discharges in argon across a wide range of pressure regimes via fully kinetic particle-in-cell simulations. The SL scalings of fundamental discharge parameters, e.g. the electron power absorption and electron energy probability function, are examined with and without nonlinear collisions, respectively. Without the nonlinear collisions, the similarity scalings are found to be rigorously valid. When the nonlinear collisions are considered, the similarity properties in rf discharges still exist approximately, which indicates that the violations caused by the nonlinear collisions are still minor in the studied cases. The reasons for the effectiveness of SL scalings with nonlinear collision processes are also discussed. The results from this study confirmed the validity of similarity transformations with more complex reaction kinetics, which may promote the applicability of the SL scalings for the design and fabrications of plasma devices.

Physics↗
DOE OSTI2025

Quasiclassical sampling and Wigner sampling of initial vibrational coordinates and momenta for polyatomic molecules in Monte Carlo molecular dynamics simulations

In a quasiclassical trajectory simulation, the vibrational modes are initialised with quantised vibrational energies, but vibrational phases are sampled by Monte Carlo. This requires an algorithm to assign coordinates and momenta to the various atoms. In this work, we present two methods for implementing this for nonrotating polyatomic molecules, namely, fixed-energy vibrational-state-selected initial conditions and thermal initial conditions. We also present a method for initiating classical trajectories with a ground-state Wigner distribution. These vibrational treatments are sufficient to initialise trajectories for unimolecular processes, and we also show how they can be applied to simulate bimolecular collision processes. The treatments of unimolecular and bimolecular collision processes are available in two Python codes called wigner_state_selected.py and bimolecular_collision.py, respectively, which will generate initial condition files that are recognisable by the SHARC and SHARC-MN computer programs for dynamics calculations. Both codes are available as standalone programs, as well as being included in SHARC-MN, and they will be included in future versions of SHARC. Here, the methods implemented in these codes are mostly also available in the ANT computer program, and those that are not available in ANT will be incorporated in future versions of ANT.

Wigner distribution↗
DOE OSTI2026

Evaluating the Collision‐Coalescence Process in Idealized Cloud Convection Using Large‐Eddy Simulations With Lagrangian Microphysics

Drizzle initiation through the collision and coalescence of cloud droplets plays a crucial role in warm cloud precipitation. Recent theoretical studies suggest that the influence of collisional growth on the droplet size distribution can be quantified by a non-dimensional drizzle number (Dz). Here, large-eddy simulations with Lagrangian microphysics are employed to evaluate the theory by simulating a tall convection-cloud chamber under various conditions. Results show that the smaller the Dz, the larger the impact of collisions on the right tail of the droplet size distribution, consistent with the theory. The simulations confirm that the collision rate can be estimated from the droplet size distribution interacting only with cloud droplets of the same size at the mode radius. This suggests that the idealized theory can be a useful tool to design a cloud chamber for drizzle investigation, as well as to represent drizzle formation in models of real atmospheric clouds.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Transmission Line Based Sensor Design for FMCW Radar Processing of Collision Damage

This report presents a framework for transmission line ( T-L ) sensor design in Frequency Modulated Continuous Wave (FMCW) radar applications, with particular emphasis on modeling collision damage effects. Classical electromagnetic (EM) propagation theory is combined with impact mechanics to develop a model for analyzing transmission line behavior as a sensor under high-velocity impact conditions. The framework includes detailed mathematical derivations, spatial and temporal damage evolution models, and practical implementation considerations.

42 ENGINEERING↗
DOE OSTI2025

Initial position optimization in molecular dynamics simulations for a Coulomb system

A new algorithm for molecular dynamics (MD) simulations is developed to optimize plasma particle distributions at given initial temperatures. By combining velocity scaling and reassignment, the method effectively eliminates the initial rise and oscillation in temperatures observed with randomly distributed positions. These rises and oscillations are undesired numerical artifacts observed in conventional plasma MD simulations, arising from unoptimized particle positions. The algorithm demonstrates temperature relaxation without initial rises or oscillations, as well as precise flow velocity relaxation, enabling accurate measurement of relaxation times. The code is accelerated using graphics processing units for parallel processing, enhancing the study of plasma dynamics. The proposed method for distributing physically valid particles in MD simulations enables accurate studies of intrinsic collision processes in plasmas, including the dynamics of strongly coupled plasmas, plasma–wave interactions, and transport phenomena in magnetized plasmas. The paper concludes with a discussion of potential applications and future enhancements to the algorithm.

Jo, Jawon (ORCID:0009000924193285)↗
DOE OSTI2020

Effects of cluster correlations on fragment emission in 12 C+ 12 C at 50 MeV/nucleon

The effects of cluster correlations have been studied in the 12 C + 12 C reaction at 50 MeV/nucleon, using three AMD models, the AMD (AMD/D) without any additional cluster correlations, AMD/D-COALS with nucleon correlations based on a coalescence prescription for light cluster formations with A ≤ 4 and AMD-Cluster with an extended cluster correlation in two-nucleon collision processes and a special treatment for intermediate fragment formation with A ≤ 9. The angular distributions and energy spectra of fragments have been simulated and compared with the available experimental data. It is found that the cluster correlations take a crucial role to describe the productions of light charged particles (LCPs) and intermediate mass fragments (IMFs), and the AMD-cluster studied here provides a consistent overall reproduction of the experimental data. It is also shown that the significant effects of the secondary decay processes are involved for the fragment production besides the dynamical productions in the AMD stage. Detailed LCP and IMF production mechanisms involved in the intermediate energy heavy ion collisions are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Inelastic Triatom-Atom Quantum Close-Coupling Dynamics in Full Dimensionality: All Rovibrational Mode Quenching of Water Due to the H Impact on a Six-Dimensional Potential Energy Surface

The rovibrational level populations, and subsequent emission in various astrophysical environments, are driven by inelastic collision processes. The available rovibrational rate coefficients for water have been calculated using a number of approximations. We present a numerically exact calculation for the rovibrational quenching for all water vibrational modes due to collisions with atomic hydrogen. The scattering theory implements a quantum close-coupling (CC) method on a high level ab initio six-dimensional (6D) potential energy surface (PES). Total rovibrational quenching cross sections for excited bending levels were compared with earlier results on a 4D PES with the rigid-bender closecoupling (RBCC) approximation. General agreement between 6D-CC and 4DRBCC calculations are found, but differences are evident including the energy and amplitude of low-energy orbiting resonances. Quenching cross sections from the symmetric and asymmetric stretch modes are provided for the first time. The current 6D-CC calculation provides accurate inelastic data needed for astrophysical modeling.

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

Semirelativistic antisymmetrized molecular dynamics for the production of energetic neutrons in intermediate-energy heavy-ion reactions

Relativistic corrections have been made in the nonrelativistic antisymmetrized molecular dynamics (amd) simulations to apply to the high-energy neutron production in the 12 C + 12 C and 16 O + 12 C collisions at incident energies of 290 and 400 MeV/nucleon. The corrections are made in kinematics alone and neither nucleon-nucleon inelastic scatterings nor meson productions are taken into account, and amd with the relativistic corrections is called semirelativistic amd. The three-nucleon collision (3NC) and Fermi boost in the collision processes are taken into account in the nonrelativistic AMD. Since the relativistic corrections tend to compensate in each other, the difference between the semirelativistic and nonrelativistic results become small. High-energy tails of the available experimental neutron double-differential cross sections, especially at larger angles, are well reproduced by amd with the 3NC term both with nonrelativistic and semirelativistic simulations. Furthermore, these results indicate that the high-energy neutrons are dominantly produced by the 3NC process in this incident energy range.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Competing ionization and dissociation: Extension of the energy-dependent frame transformation to the gerade symmetry of H 2

This article solves two major tasks that frequently arise in the theory of electron collisions with a target molecular cation. First, it extends the energy-dependent frame transformation (EDFT) treatment, which is needed to map fixed-nuclei electron-molecule scattering matrices into an energy-dependent laboratory-frame scattering matrix with vibrational channel indices. The EDFT mapping can now be carried out even when the target molecule possesses multiple low-energy potential curves, significantly transcending previous applications. Second, it implements a method to extract the rest of the full laboratory-frame scattering matrix, i.e., the columns and rows describing input and/or output dissociation channels. The treatment is benchmarked in this article against the essentially exact solution of a refined two-dimensional model of the singlet gerade Σ symmetry of H 2 . Our tests demonstrate that the theory accurately maps fixed-nuclei scattering information, of the type provided by existing electron-molecule computer codes, into a laboratory-frame scattering matrix that includes both ionization and dissociation. Furthermore, this treatment can provide a general framework applicable to a broad class of electron collision processes involving diatomic target ions, suitable for an accurate description of challenging processes such as dissociative recombination.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Scalable quantum simulations of scattering in scalar field theory on 120 qubits

Simulations of collisions of fundamental particles on a quantum computer are expected to have an exponential advantage over classical methods and promise to enhance searches for new physics. Furthermore, scattering in scalar field theory has been shown to be bounded-error quantum polynomial time (BQP) complete, making it a representative problem for which quantum computation is efficient. As a step toward large-scale quantum simulations of collision processes, scattering of wave packets in one-dimensional scalar field theory is simulated using 120 qubits of IBM’s Heron superconducting quantum computer ibm_fez. Variational circuits compressing vacuum preparation, wave packet initialization, and time evolution are determined using classical resources. By leveraging physical properties of states in the theory, such as symmetries and locality, the variational quantum algorithm constructs scalable circuits that can be used to simulate arbitrarily large system sizes. A new strategy is introduced to mitigate errors in quantum simulations, which enables the extraction of meaningful results from circuits with up to 4924 two-qubit gates and two-qubit gate depths of 103. The effect of interactions is clearly seen, and is found to be in agreement with classical matrix product state simulations. Finally, the developments that will be necessary to simulate high-energy inelastic collisions on a quantum computer are discussed.

quantum circuits↗
DOE OSTI2024

Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation

Abstract Nonequilibrium dynamics governed by electron–phonon ( e -ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport equation (rt-BTE) with collision processes computed from first principles can describe the coupled dynamics of electrons and atomic vibrations (phonons). Yet, a bottleneck of these simulations is the calculation of e –ph scattering integrals on dense momentum grids at each time step. Here we show a data-driven approach based on dynamic mode decomposition (DMD) that can accelerate the time propagation of the rt-BTE and identify dominant electronic processes. We apply this approach to two case studies, high-field charge transport and ultrafast excited electron relaxation. In both cases, simulating only a short time window of ~10% of the dynamics suffices to predict the dynamics from initial excitation to steady state using DMD extrapolation. Analysis of the momentum-space modes extracted from DMD sheds light on the microscopic mechanisms governing electron relaxation to a steady state or equilibrium. The combination of accuracy and efficiency makes our DMD-based method a valuable tool for investigating ultrafast dynamics in a wide range of materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Insights from multinucleon transfer reactions in 206 Pb+ 118 Sn

Multinucleon transfer reactions for the 206 Pb + 118 Sn system were measured at E lab = 1200 MeV using the PRISMA large solid-angle magnetic spectrometer. The experiment was conducted at laboratory angles around the grazing angle, covering an angular range of approximately 20°. The resulting differential and total cross sections, along with Q-value distributions for various neutron and proton pick-up and stripping channels, are presented. The Q-value distributions suggest a transition from quasi-elastic to deep inelastic collision processes, particularly in channels involving nucleon transfers. The experimental results have been compared with GRAZING code calculations, showing good agreement for few-nucleon transfer channels, while channels with large nucleon transfers are underestimated, indicating the involvement of more complex processes.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Two-photon polymerization printed lattices as support structures in multi-shell ICF targets: Platform development and initial assessment

Recent interest in fielding direct drive multi-shell targets on the NIF [K. Molvig et al., Phys. Rev. Lett. 116, 255003 (2016) and S. X. Hu et al., Phys. Rev. E 100, 063204 (2019)] has highlighted the need for a low density structure to support the inner shell(s) and to avoid energy loss in the acceleration and collision process. We have developed a two-shell platform to evaluate the use of low density two-photon polymerization (2PP) printed lattices as a support structure between the shells. Here, 2PP structures are an attractive option because they can be produced at densities as low as 5 mg/cc, which is ideal for multi-shell targets, and their 3D structure can be tailored to the user's needs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

1D modeling of plasma streamers at ammonia-air flame conditions

Abstract Self-consistent 1D modeling of streamers in ammonia-oxygen-nitrogen-water mixtures has been performed in this work. A fluid model that includes species transport, electrostatic potential, and detailed chemistry was developed and verified. This model is then used to simulate the avalanche, streamer formation and propagation phases, driven by a nanosecond voltage pulse, at different thermochemical conditions derived from a 1D laminar premixed ammonia-air flame. The applicability of the Meek’s criterion in predicting the streamer inception location was successfully confirmed. Streamer formation and propagation duration were found to vary significantly with different thermochemical conditions, due to the difference in ionization rates. The thermochemical state also affected the breakdown characteristics which was tested by maintaining the background reduced electric field constant. Detailed kinetic analyses revealed the importance of O ( 1 D ) in the production of key radicals, such as O, OH, and NH 2 . Furthermore, the contributions of the dissociative electronic excitation of NH 3 towards the production of H and NH 2 radicals have also been reported. Spatial and temporal evolution of the electron energy loss fractions for various inelastic collision processes at different thermochemical states uncovered the input plasma energy spent of fuel dissociation and the large variability in the dominant processes during the avalanche and streamer propagation phases. The methodology and analyses reported in this work are key towards developing effective strategies for controlled nanosecond-pulsed non-equilibrium plasma sources used for ammonia ignition and flame stabilization.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Characterization of uncertainties in electron-argon collision cross sections

Abstract The predictive capability of a plasma discharge model depends on accurate representations of electron-impact collision cross sections, which determine the corresponding reaction rates and electron transport properties. The values of cross sections can be known only approximately either through experiments or simulations and are thus subject to uncertainties. Quantifying the uncertainties in plasma simulations allows us to assess the reliability of simulations and to provide a basis for interpreting discrepancies between simulations and experiments. For such uncertainty quantification of plasma simulations, it is essential to quantify the uncertainties of the underlying cross sections. Although much effort has been committed to calibrate the cross section values, their uncertainties are not well investigated. We characterize uncertainties in electron-argon atom collision cross sections using a Bayesian framework. Six collision processes—elastic momentum transfer, ionization, and four excitations—are characterized with semi-empirical models, which effectively capture the features important to the macroscopic properties of the plasma. A probability model for the uncertain parameters of these semi-empirical models is developed. Specifically, a Gaussian-process likelihood model is proposed to capture discrepancies among data sets, as well as the model-form inadequacies of the semi-empirical models. Two other likelihood models are compared with the proposed Gaussian-process model, to illustrate the importance of the choice of the likelihood model. The cross section models are calibrated using the electron-beam experiments and ab-inito quantum simulations. The resulting calibrated uncertainties capture well the scattering among the data sets. The calibrated cross section models are further validated against swarm-parameter experiments and zero-dimensional Boltzmann equation simulations of widely used cross section datasets.

Chung, Seung Whan (ORCID:0000000302501549)↗
DOE OSTI2021

Possible quenching of static neutron pairing near the N=98 deformed shell gap: Rotational structures in 160,161 Gd

A 160 Gd beam was accelerated to an energy of 1000 MeV and, separately, bombarded thick targets of 154 Sm and 164 Dy in order to observe neutron-rich, rare-earth nuclei via deep-inelastic collision processes. Gammasphere was utilized to observe g-ray emissions. Here, many new states and transitions were observed in 160 Gd as a result of so-called "unsafe" Coulomb excitation. The ground-state band in 160 Gd has been extended to I π = 20 + and a rotational band based on the K π = 4 + state, previously associated with a hexadecapole vibration, was observed up to 18 + . The quasiparticle configuration of the K π = 4 + band has been determined, and its unusual alignment behavior may result from a possible quenching of static neutron pairing. In addition, the band based on the [523]5/2 quasineutron orbital in 161 Gd was extended from 11/2 – to 33/2 – , and also displays the same unusual alignment behavior.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

New particle pusher with hadronic interactions for modeling multimessenger emission from compact objects

We propose novel numerical schemes based on the Boris method in curved spacetime, incorporating both hadronic and radiative interactions for the first time. Once the proton has lost significant energy due to radiative and hadronic losses, and its gyroradius has decreased below typical scales on which the electromagnetic field varies, we apply a guiding center approximation (GCA). We fundamentally simulate collision processes either with a Monte-Carlo method or, where applicable, as a continuous energy loss, contingent on the local optical depth. To test our algorithm for the first time combining the effects of electromagnetic, gravitational, and radiation fields including hadronic interactions, we simulate highly relativistic protons traveling through various electromagnetic fields and proton backgrounds. We provide unit tests in various spatially dependent electromagnetic and gravitational fields and background photon and proton distributions, comparing the trajectory against analytic results. We propose that our method can be used to analyze hadronic interactions in black hole accretion disks, jets, and coronae to study the neutrino abundance from active galactic nuclei.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Competing ionization and dissociation in the H 2 gerade system

A numerically solvable two-dimensional (2D) model, employed by the authors to study the dissociative recombination of H$^+_2$ in the ungerade symmetry, is extended to describe the collision process in the gerade symmetry of H$_2$. In this symmetry, the ionization and dissociation processes are driven primarily by the direct, curve-crossing mechanism. The model is represented by a set of three coupled electronic channels in 2D, in the space of $\textit{s, p, d}$ partial waves of the colliding electron. In this work, we demonstrate that the Born-Oppenheimer properties of the H$_2$ molecule in the relevant range of internuclear distances can be described by such a model. The molecular rotational degrees of freedom are accounted for by the rotational frame transformation. The numerical solution of the model is discussed, and the resulting rovibrationally inelastic and dissociative recombination cross sections are compared with the available data.

74 ATOMIC AND MOLECULAR PHYSICS↗