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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics

Reactive Molecular Dynamics (MD) and Density Functional Theory (DFT) computations are performed to provide insight into the effects of external electrostatic fields on hydrocarbon reaction kinetics. By comparing the results from MD and DFT, the suitability of the MD method in modeling electrodynamics is first assessed. Results show that the electric field-induced polarization predicted by the MD charge equilibration method is in good agreement with various DFT charge partitioning schemes. Then, the effects of oriented external electric fields on the transition pathways of non-redox reactions are investigated. Results on the minimum energy path suggest that electric fields can cause catalysis or inhibition of oxidation reactions, whereas pyrolysis reactions are not affected due to the weaker electronegativity of the hydrogen and carbon atoms. MD simulations of isolated reactions show that the reaction kinetics is also affected by applied external Lorentz forces and interatomic Coulomb forces since they can increase or decrease the energy of collision depending on the molecular conformation. In addition, electric fields can affect the kinetics of polar species and force them to align in the direction of field lines. These effects are attributed to energy transfer via intermolecular collisions and stabilization under the external Lorentz force. The kinetics of apolar species is not significantly affected mainly due to the weak induced dipole moment even under strong electric fields. The dynamics and reaction rates of species are studied by means of large-scale combustion simulations of n-dodecane and oxygen mixtures. Results show that under strong electric fields, the fuel, oxidizer, and most product molecules experience translational and rotational acceleration mainly due to close charge transfer along with a reduction in their vibrational energy due to stabilization. This study will serve as a basis to improve the current methods used in MD and to develop novel methodologies for the modeling of macroscale reacting flows under external electrostatic fields.

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

Ultrafast lattice disordering can be accelerated by electronic collisional forces

In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused by electron-lattice collisions, which can significantly influence atomic motion. Most ultrafast techniques only probe the average structure and are less sensitive to random displacements, and therefore do not detect the role played by non-conservative forces in phase transitions. Here we show that the lattice dynamics of the prototypical insulator-to-metal transition of VO 2 cannot be described by a potential energy alone. We use the sample temperature to control the preexisting lattice disorder before ultrafast photoexcitation across the phase transition and our ultrafast diffuse scattering experiments show that the fluctuations characteristic of the rutile metal develop equally fast (120 fs) at initial temperatures of 100 K and 300 K. This indicates that additional non-conservative forces are responsible for the increased lattice disorder. In conclusion, these results highlight the need for more sophisticated descriptions of ultrafast phenomena beyond the Born-Oppenheimer approximation as well as ultrafast probes of spatial fluctuations beyond the average unit cell measured by diffraction.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Ab-initio nucleon-nucleon correlations and their impact on high energy 16 O+ 16 O collisions

Investigating nucleon-nucleon correlations inherent to the strong nuclear force is one of the core goals in nuclear physics research. We showcase the unique opportunities offered by collisions of 16 O nuclei at high-energy facilities to reveal detailed many-body properties of the nuclear ground state. We interface existing knowledge about the geometry of 16 O coming from ab-initio calculations of nuclear structure with transport simulations of high-energy 16 O+ 16 O collisions. Bulk observables in these processes, such as the elliptic flow or the fluctuations of the mean transverse momentum, are found to depend significantly on the input nuclear model and to be sensitive to realistic clustering and short-range repulsive correlations, effectively opening a new avenue to probe these features experimentally. This finding demonstrates collisions of oxygen nuclei as a tool to elucidate initial conditions of small collision systems while fostering connections with effective field theories of nuclei rooted in quantum chromodynamics (QCD).

Zhang, Chunjian [Fudan University, Shanghai (China↗
DOE OSTI2023

Pattern of global spin alignment of ϕ and K*0 mesons in heavy-ion collisions

The strong force, as one of the four fundamental forces at work in the universe, governs interactions of quarks and gluons, and binds together the atomic nucleus. Notwithstanding decades of progress since Yukawa first developed a description of the force between nucleons in terms of meson exchange 1 , a full understanding of the strong interaction remains a major challenge in modern science. One remaining difficulty arises from the non-perturbative nature of the strong force, which leads to the phenomenon of quark confinement at distance scales on the order of the size of the proton. Here we show that in relativistic heavy-ion collisions, where quarks and gluons are set free over an extended volume, two species of produced vector (spin-1) mesons, namely φ and K∗0 , emerge with a surprising pattern of global spin alignment. In particular, the global spin alignment for φ is unexpectedly large, while that for K∗0 is consistent with zero. The observed spin-alignment pattern and magnitude for the φ cannot be explained by conventional mechanisms, while a model with strong force fields2, 3 accommodates the current data. This is the first time that the strong force field is experimentally supported as a key mechanism that leads to global spin alignment. We extract a quantity proportional to the intensity of the field of the strong force. Within the framework of the Standard Model, where the strong force is typically described in the quark and gluon language of Quantum Chromodynamics, the field being considered here is an effective proxy description. This is a qualitatively new class of measurement, which opens a new avenue for studying the behaviour of strong force fields via their imprint on spin alignment.

Abdallah, M. S.↗
DOE OSTI2024

The collisional particle-in-cell method for the Vlasov–Maxwell–Landau equations

We introduce an extension of the particle-in-cell method that captures the Landau collisional effects in the Vlasov–Maxwell–Landau equations. The method arises from a regularisation of the variational formulation of the Landau equation, leading to a discretisation of the collision operator that conserves mass, charge, momentum and energy, while increasing the (regularised) entropy. The collisional effects appear as a fully deterministic effective force, thus the method does not require any transport–collision splitting. The scheme can be used in arbitrary dimension, and for a general interaction, including the Coulomb case. We validate the scheme on scenarios such as the Landau damping, the two-stream instability and the Weibel instability, demonstrating its effectiveness in the numerical simulation of plasma.

Bailo, Rafael (ORCID:0000000180183799)↗
DOE OSTI2021

A kinetic model of friction in strongly coupled strongly magnetized plasmas

Plasmas that are strongly magnetized in the sense that the gyrofrequency exceeds the plasma frequency exhibit novel transport properties that are not well understood. As a representative example, we compute the friction force acting on a massive test charge moving through a strongly coupled and strongly magnetized one-component plasma using a generalized Boltzmann kinetic theory. Recent works studying the weakly coupled regime have shown that strong magnetization leads to a transverse component of the friction force that is perpendicular to both the Lorentz force and velocity of the test charge, in addition to the stopping power component aligned antiparallel to the velocity. Recent molecular dynamics simulations have also shown that strong Coulomb coupling in addition to strong magnetization gives rise to a third component of the friction force in the direction of the Lorentz force. Here, we show that the generalized Boltzmann kinetic theory captures these effects and generally agrees well with the molecular dynamics simulations over a broad range of Coulomb coupling and magnetization strength regimes. The theory is also used to show that the “gyro” component of the friction in the direction of the Lorentz force arises due to asymmetries associated with gyromotion during short-range collisions. Computing the average motion of the test charge through the background plasma, the transverse force is found to strongly influence the trajectory by changing the gyroradius and the gyrofriction force is found to slightly change the gyrofrequency of the test charge resulting in a phase shift.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Influence of strong Coulomb coupling on diffusion in atmospheric pressure plasmas

Ion diffusion in atmospheric pressure plasmas is examined and particular attention is paid to the fact that ion–ion interactions can be influenced by strong Coulomb coupling. Three regimes are identified. At low ionization fractions (x i ≲ 10 —6 ), standard weakly correlated ion-neutral interactions set the diffusion rate. At moderate ionization fractions (10 —6 ≲ x i ≲ 10 —2 ) there is a transition from ion-neutral to ion–ion collisions setting the diffusion rate. In this regime, the effect of strong Coulomb coupling in ion–ion collisions is accounted for by applying the mean force kinetic theory. Since both ion-neutral and ion–ion interactions contribute a comparable amount to the total diffusion rate, models (such as particle-in-cell or fluid) must account for both contributions. At high ionization fractions (x i ≳ 10 —2 ), strongly correlated ion–ion collisions dominate and the plasma is heated substantially by a disorder-induced heating (DIH) process associated with strong correlations. The temperature increase due to DIH strongly influences the ion diffusion rate. This effect becomes even more important, and occurs at lower ionization fractions, as the pressure increases above atmospheric pressure. In addition to ion diffusion, DIH affects the neutral gas temperature, therefore influencing the neutral diffusion rate. Model predictions are tested using molecular dynamics simulations, which included a Monte Carlo collision routine to simulate the effect of ion-neutral collisions at the lowest ionization fractions. The model and simulations show good agreement over a broad range of ionization fractions. Importantly, the results provide a model for ion diffusion, on a wide range of ionization fractions and pressures, solely considering the elastic contribution to the diffusion coefficient—as an illustration of how strong Coulomb coupling influences diffusion processes in general.

fast neutral gas heating↗
DOE OSTI2024

The TDHF code Sky3D version 1.2

The Sky3D code has been widely used to describe nuclear ground states, collective vibrational excitations, and heavy-ion collisions. The approach is based on Skyrme forces or related energy density functionals. The static and dynamic equations are solved on a three-dimensional grid, and pairing is been implemented in the BCS approximation. This updated version of the code aims to facilitate the calculation of nuclear strength functions in the regime of linear response theory, while retaining all existing functionality and use cases. The strength functions are benchmarked against available RPA codes, and the user has the freedom of choice when selecting the nature of external excitation (from monopole to hexadecapole and more). Some utility programs are also provided that calculate the strength function from the time-dependent output of the dynamic calculations of the Sky3D code.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Mean force kinetic theory applied to self-diffusion in supercritical Lennard-Jones fluids

A new kinetic-theory-based calculation of the self-diffusion coefficient for dense supercritical Lennard-Jones fluids is presented. The mean force kinetic theory, which was recently developed for transport in dense plasmas, is applied for the calculation of diffusion in dense neutral fluids. The calculation only requires the pair distribution function, a quantity that is readily calculable from equilibrium statistical mechanics for many systems, including the Lennard-Jones fluid. The self-diffusion coefficients are compared with calculations from molecular dynamics simulations, and good agreement at high density is demonstrated, even in the vicinity of the solid–fluid coexistence line. A comparison of different kinetic models with molecular dynamics simulations demonstrates that the transport coefficients have important contributions due to particle interaction via a potential of mean force and local correlations, which increase the collision rate. The new calculations compare well to those from free-volume theory and overcome a limitation of this theory that prevents its use in systems that interact via long range monotonic potentials. It is expected that this approach will also apply to other systems, including neutral-plasma and neutral-electrolyte mixtures.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Fully generalized, turbulent trace impurity transport with Gkeyll and Flan in the DIII-D far-SOL

The Monte Carlo trace impurity turbulent transport code Flan is introduced for the first time. Flan follows impurities in a turbulent background plasma from Gkeyll using the Lorentz force to resolve the full particle gyro orbit. Collisions are handled using the Nanbu collision algorithm (Nanbu 1997 Phys. Rev. E 55 4642–52), and ionization/recombination is handled via ADAS coupling. The far-SOL of a generic DIII-D L-mode is simulated with and without the collision model to show how collisions affect radial tungsten transport. Anomalous diffusion coefficient (D r ) and pinch velocity (v p ) profiles are extracted from fits to the results. With collisions, D r and v p are between 0–1.0 m 2 s −1 and −100–100 m s −1 , respectively. Without collisions, D r and v p are between 0–0.3 m 2 s −1 and −50–50 m s −1 , respectively. Exponential fits to the radial W density profiles and experimental data from W deposition along a collector probe are in good agreement, demonstrating Flan as a useful interpretive modeling tool. Additional simulations show that impurity transport away from the wall increases with atomic number, though it is not clear why. Flan has the potential to better interpret existing data and improve reactor scale predictions of core contamination because the underlying physics model is very general and does not rely on arbitrary user-defined transport coefficients.

DIII-D↗
DOE OSTI2022

Collisional Effects on Electron Trajectories in Crossed-Field Devices

Crossed-field diodes (CFDs) are used in multiple high-power applications and are characterized by an applied magnetic field orthogonal to the electric field, induced by the applied voltage across the anode-cathode gap. In vacuum, the Hull cutoff magnetic field (HCMF) represents the maximum applied magnetic field for which an electron from the cathode can reach the anode. This study investigates the effects of non-vacuum conditions on electron trajectories by introducing electron mobility, which represents particle collisions. We used numerical solutions of the electron force law and particle-in-cell simulations (XPDP1) to assess electron motion for various electron mobilities. For magnetic fields above the HCMF in vacuum, reducing the electron mobility increases the time for an electron emitted from the cathode to reach the anode. Reducing mobility below 22 C s/kg eliminates the HCMF for any magnetic field, meaning that an emitted electron will always cross the gap. We derived the magnetic field, mobility, and electron transit time corresponding to this condition by solving for the condition when the electron velocity in the direction across the anode-cathode gap going to zero at the anode. A parametric study of these conditions using theory and XPDP1 is performed under different gap distances, voltages, and magnetic fields.

42 ENGINEERING↗
DOE OSTI2021

Kaon–proton strong interaction at low relative momentum via femtoscopy in Pb–Pb collisions at the LHC

In quantum scattering processes between two particles, aspects characterizing the strong and Coulomb forces can be observed in kinematic distributions of the particle pairs. The sensitivity to the interaction potential reaches a maximum at low relative momentum and vanishing distance between the two particles. Ultrarelativistic heavy-ion collisions at the LHC provide an abundant source of many hadron species and can be employed as a measurement method of scattering parameters that is complementary to scattering experiments. This study confirms that momentum correlations of particles produced in Pb–Pb collisions at the LHC provide an accurate measurement of kaon–proton scattering parameters at low relative momentum, allowing precise access to the K – p $\rightarrow$ K – p process. This work also validates the femtoscopic measurement in ultrarelativistic heavy-ion collisions as an alternative to scattering experiments and a complementary tool to the study of exotic atoms with comparable precision. In this work, the first femtoscopic measurement of momentum correlations of K – p (K + $\bar{p}$) and K + p (K – $\bar{p}$) pairs in Pb–Pb collisions at centre-of-mass energy per nucleon pair of $\sqrt{s_{NN}}$ =5.02 TeV registered by the ALICE experiment is reported. The components of the K – p complex scattering length are extracted and found to be $\mathfrak{R}$f 0 = -0.91±0.03(stat)$^{+0.17}_{-0.03}$(syst) and $\mathfrak{T}$f 0 =0.92±0.05(stat)$^{+0.12}_{-0.33}$(syst). The results are compared with chiral effective field theory predictions as well as with existing data from dedicated scattering and exotic kaonic atom experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Hydrodynamical Simulations of Black Hole Binary Formation in AGN Disks

Abstract We study close encounters between two single black holes (BHs) embedded in an AGN disk using a series of global 2D hydrodynamics simulations. We find that when the disk density is sufficiently high, bound BH binaries can be formed by the collision of their circum-single disks. Our analysis demonstrates that, after a BH pair passes the pericenter of their relative trajectory, post-collision gas drag may slow down the BHs, possibly forcing the two BHs to stay tightly bound. A binary formed by a close encounter can have a compact semimajor axis, large eccentricity, and retrograde orbital angular momentum. We provide a fitting formula that can accurately predict whether a close encounter can form a binary based on the gas mass and the incoming energy of the encounter. This fitting formula can be easily implemented in other long-term simulations that study the dynamical evolution of BHs in active galactic nucleus disks.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Imaging shapes of atomic nuclei in high-energy nuclear collisions

Atomic nuclei are self-organized, many-body quantum systems bound by strong nuclear forces within femtometre-scale space. These complex systems manifest a variety of shapes, traditionally explored using non-invasive spectroscopic techniques at low energies. However, at these energies, their instantaneous shapes are obscured by long-timescale quantum fluctuations, making direct observation challenging. Here we introduce the collective-flow-assisted nuclear shape-imaging method, which images the nuclear global shape by colliding them at ultrarelativistic speeds and analysing the collective response of outgoing debris. This technique captures a collision-specific snapshot of the spatial matter distribution within the nuclei, which, through the hydrodynamic expansion, imprints patterns on the particle momentum distribution observed in detectors. We benchmark this method in collisions of ground-state uranium-238 nuclei, known for their elongated, axial-symmetric shape. Our findings show a large deformation with a slight deviation from axial symmetry in the nuclear ground state, aligning broadly with previous low-energy experiments. This approach offers a new method for imaging nuclear shapes, enhances our understanding of the initial conditions in high-energy collisions and addresses the important issue of nuclear structure evolution across energy scales.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Topology induced crossover between Langevin, subdiffusion, and Brownian diffusion regimes in supercooled water

Despite extensive studies of supercooled water, it remains challenging to understand its peculiar dynamic anomalous properties. In this work, we integrated full atomistic simulations of supercooled water over the temperature range of room temperature to 200 K using a quantum-mechanics-based polarizable force field with the dressed dynamics method that couples fast collision events and slow reorganization dynamics of hydrogen-bond networks. Our analysis unveils the salient multiscale features in the transient relaxation dynamics of supercooled water. A classical Langevin behavior dominates at fast timescales, while long-time relaxations unveil two different activation barriers in two temperature regions: below and above 230 K. The modulation of the entropy spectrum by temperature is elucidated in terms of a three-state model underlined by the complexity of the water dynamics associated with a topological transition of a strong hydrogen-bond network. This state-dependent network topology is quantitatively characterized by power-law exponents of inverse network connectivity from 200 to 298 K. Finally, this work provides valuable guidance for further studies on the transient relaxation dynamics of supercooled water.

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

Kink solutions with power law tails

We present a comprehensive review about the various facets of kink solutions with a power law tail, which have received considerable attention during the last few years. This area of research is in its early stages; although several aspects have become clear by now, there are a number of issues which have only been partially understood or not understood at all. We first discuss the aspects which are reasonably well known and then address in some detail the issues which are only partially or not understood at all. We present a wide class of higher (than sixth) order field theory models admitting implicit kink as well as mirror kink solutions where the two tails facing each other have a power law or a power-tower type fall off, whereas the other two ends not facing each other could have either an exponential or a power law tail. The models admitting implicit kink solutions where the two ends facing each other have an exponential tail while the other two ends have a power law tail are also discussed. Moreover, we present several field theory models which admit explicit kink solutions with a power law fall off; we note that in all these polynomial models while the potential V ( ϕ ) is continuous, its derivative is discontinuous. We also discuss one of the most important and only partially understood issues of the kink–kink and the kink–antikink forces in case the tails facing each other have a power law fall off. Finally, we briefly discuss the kink–antikink collisions at finite velocity and present some open questions.

power-tower tail↗
DOE OSTI2021

Imprints of high-momentum nucleons in nuclei on hard photons from heavy-ion collisions near the Fermi energy

The short-range correlation (SRC) induced by the tensor force in the isosinglet neutron-proton interaction channel leads to a high-momentum tail (HMT) in the single-nucleon momentum distributions n(k) in nuclei. Owing to the remaining uncertainties about the tensor force, the shape of the nucleon HMT may be significantly different from the dilute interacting Fermi gas model prediction n(k) ~ 1/k 4 similar to the HMT in cold atoms near the unitary limit. Within an isospin- and momentum-dependent Boltzmann-Uehling-Uhlenbeck transport model incorporating approximately the nucleon HMT, we investigate hard photon emissions in 14 N + 12 C and 48 Ca + 124 Sn reactions at beam energies around the Fermi energy. Imprints of different shapes of the HMT on the energy spectrum, angular distribution and transverse momentum spectrum of hard photons are studied. Furthermore, while the angular distribution does not carry any information about the shape of the nucleon HMT, the energy spectra and especially the mid-rapidity transverse momentum spectra of hard photons are found to bare strong imprints of the shapes of nucleon HMTs in the two colliding nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Effects of Coulomb coupling on friction in strongly magnetized plasmas

The friction force on a test particle traveling through a plasma that is both strongly coupled and strongly magnetized is studied using molecular dynamics simulations. In addition to the usual stopping power component aligned antiparallel to the velocity, a transverse component that is perpendicular to both the velocity and Lorentz force is observed. This component, which was recently discovered in weakly coupled plasmas, is found to increase in both absolute and relative magnitude in the strongly coupled regime. Strong coupling is also observed to induce a third component of the friction force in the direction of the Lorentz force. These first-principles simulations reveal novel physics associated with collisions in strongly coupled, strongly magnetized, plasmas that are not predicted by existing kinetic theories. The effect is expected to influence macroscopic transport in a number of laboratory experiments and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗