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At least 541 records · Page 30

Random magnetic field and the Dirac Fermi surface

In this paper, we study a single two-dimensional Dirac fermion at finite density, subject to a quenched random magnetic field. At low energies and sufficiently weak disorder, the theory maps onto an infinite collection of 1D chiral fermions (associated to each point on the Fermi surface) coupled by a random vector potential. This low-energy theory exhibits an exactly solvable random fixed line, along which we directly compute various disorder-averaged observables without the need for the usual replica, supersymmetry, or Keldysh techniques. We find the longitudinal dc conductivity in the collisionless $\hbar$ω/k B T→∞ limit to be nonuniversal and to vary continuously along the fixed line.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Particle Theory and Cosmology

This project covered theoretical studies in particle physics, particle astrophysics and cosmology, aiming to bridge theoretical models with observable phenomena. The central focus was on exploring innovative mechanisms that could simultaneously address several outstanding puzzles in these areas, including the nature of dark matter, the muon g-2 anomaly, the existence of topologically stable monopoles, the generation of observable gravitational waves from early universe phenomena and high energy cosmic rays. One of the major achievements of this project was the development of models that predict new physics accessible through current and forthcoming experimental setups, both in particle colliders and astrophysical observations. These models have been instrumental in proposing verifiable predictions concerning supersymmetric extensions, the dynamics of cosmic strings and monopoles, and the intricate processes underpinning baryogenesis and reheating post-inflation. In tackling the dark matter conundrum, the project proposed several candidates within extended frameworks, such as light Z' models, pseudo-Goldstone dark matter, and scenarios integrating dark matter with inflationary cosmology. Each model outlined pathways for detection through direct, indirect, and collider search strategies, marking significant strides in the hunt for dark matter. Another cornerstone of the project was the in-depth analysis of inflationary models compliant with the Trans-Planckian Censorship Conjecture, highlighting the compatibility of axion dark matter within such frameworks. This not only provided a coherent picture of early universe cosmology but also delineated clear experimental signatures. The exploration of grand unified theories yielded insights into the potential discovery of monopoles and novel particle configurations at energy scales accessible to current and future colliders. This endeavor expanded the predictive power of these theories, particularly in the context of proton decay and the properties of Higgs-portal dark matter. Throughout the project, significant emphasis was placed on ensuring the theoretical developments were grounded in experimental testability. This led to a series of publications across prestigious journals, each contributing to the vibrant discourse at the intersection of particle physics and cosmology. In summary, this project has elucidated pathways beyond the Standard Model that are ripe for exploration through both ongoing and upcoming experimental efforts. The comprehensive approach adopted herein not only enhances our understanding of the fundamental forces and constituents of the universe but also propels the field towards new frontiers in high-energy physics and cosmology.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Molecular Simulation of Lithium Carbonate Reactive Vapor–Liquid Equilibria Using a Deep Potential Model

We developed a first-principles machine learning model for the reactive vapor–liquid phase behavior of molten Li 2 CO 3 . The model was trained on ab initio electronic density functional theory data using the Deep Potential (DP) methodology, and its accuracy was evaluated by comparing model predictions of density and viscosity to experimental measurements. Direct coexistence simulations with the DP model over time scales of tens of nanoseconds were used to observe equilibrium dissociation of Li 2 CO 3 into CO 2 residing primarily in the vapor phase and Li 2 O which remains dissolved in the liquid. The simulations covered a range of temperatures, overall system sizes, and vapor-to-liquid volume ratios. Results were analyzed in terms of the observed chemical composition of the liquid and vapor phases, product structure, and CO 2 partial pressures. In addition, we calculated equilibrium constants for the dissociation reaction by assuming ideal-solution behavior for the liquid. As expected on the basis of thermodynamic arguments and prior experiments for this system, the observed partial pressure of CO 2 in the gas phase depends on both the temperature and the ratio of vapor to liquid volumes, while the calculated equilibrium constants only depend on temperature. DP model predictions for the equilibrium constant of the reaction are generally consistent with the available experimental measurements. Furthermore, the present study establishes the validity of the DP methodology for the description of reactive, multiphase equilibria from first principles, with possible applications to many other systems of scientific and technological interest even in the absence of relevant experimental measurements.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Studies of Helium Behavior in Uranium Hexafluoride

Several issues have arisen from experimental observations and/or theoretical postulation related to the behavior of helium in uranium hexafluoride (UF 6 ) matrices and how it may impact the ability to use this noble gas to quantify the fill date of the cylinder. A series of experiments was conducted to address several such issues, and the results and implications are reported here. Two issues relate to bias in the helium measurement due to ambient air from extraneous sources such as atmospheric air or from potential holdup in a large, activated alumina chemical trap. These issues are really a question of differential retention of helium versus three other inert gas isotopes (representative of other noble gases found in air) used as a calibration for air in leakage. Discernable bias was not detected in either case. Another issue had to do with helium potentially brought into the cylinder by a liquid UF 6 fill and subsequently released as the material solidifies and/or during storage. The solubility of helium in liquid UF 6 was measured to investigate this theory. The experiment quantified the potential magnitude of the initial helium contribution if present. The final issue was that of retention of helium in solid UF 6 . Investigation of this theory necessitated quantifying both the solubility and the diffusivity of helium in UF 6 . In one experiment, the solubility was measured at cryogenic temperature, allowing quantification of helium in solid UF 6 such as would be found in a cold trap. In a second experiment, transport of helium into and through a macroscopic plug of solid UF 6 was examined. The transport was very slight although apparently detectible. Effectively, only an upper limit to the transport could be determined, but that limit implied that helium holdup in solid UF 6 is a real possibility.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Bandgap and electronic structure of CaSiN 2 : Experiment and theory

Abstract We interrogate the electronic properties of the nitridosilicate CaSiN 2 as determined using soft X‐ray absorption and emission spectroscopy, which probe directly the partial electronic density of states. We compare our measurements to full potential, all electron density functional theory (DFT) calculations. Good agreement between experiment and theory is obtained, and the electronic bandgap of CaSiN 2 is determined to be 3.95 ± 0.3 eV, in contrast with our predicted value of 4.78 eV that was calculated using the modified Becke–Johnson exchange‐correlation functional with the DFT framework.

Materials Science↗

An Ab initio based OH initiated oxidation kinetics of glycerol carbonate: A promising biofuel component

The global energy demand is steadily increasing because of the population explosion and economic growth. Fossil fuels supply around 85 % of global primary energy demand. On one hand, fulfilling the increasing energy demands is a big challenge for the next few decades. On the other hand, the continued burning of fossil fuels leads to higher CO2 emissions, severely impacting global warming. Therefore, the policymakers vow to shift from conventional fuels to renewable resources for economic, environmental, and future energy security reasons. In this context, biofuels from lignocellulosic biomass and/or carbon-neutral fuels produced in the sustainable carbon cycle can close the carbon cycle and reach net zero-carbon emission. Recently, glycerol carbonate has been proposed as a promising fuel or fuel additive for future sustainability. Therefore, we investigated the hydrogen abstraction reactions of glycerol carbonate (GC) by OH radicals using high-level ab initio and variational transition state theory calculations. We mapped out the potential energy surface using the CCSD(T)/cc-pV(D, T)Z//MP2/cc-pVTZ level of theory. Here we used the ab initio parameters to obtain the site-specific rate coefficients by employing the variational transition state theory. We observed that every hydrogen atom in GC displays a unique reactivity with OH radicals. We derived branching ratio of each channel that are difficult to access experimentally. The overall rate coefficients exhibit a strong non-Arrhenius behaviour, which can be represented as: $k^{CVT/SCT}_{ov}$ (T) = 3.39 x 10 -20 x T 2.659 x e$\frac{-750.0 Jmol^{-1}}{RT}$ $\frac{cm^{3}}{molecule s}$ This is the first reported rate data for the glycerol carbonate and OH radicals reaction.

09 BIOMASS FUELS↗

X-ray line ratios from helium-like ions - Updated theory and SMM flare observations

The potential which the conduction of measurements of the three principal lines emitted from helium-like ions has for the determination of plasma electron density was initially pointed out by Gabriel and Jordan (1969). The diagnostic technique is based on the fact that the ratio, R, of the intensity of a forbidden line to the intensity of an intercombination line decreases as electron density increases due to collisional excitation of levels. In the present investigation a further refinement of this procedure is provided by specifically calculating the effects of cascades from levels with principal quantum numbers up to n=6. Two improved spectrometers recently placed in operation include the SOLEX instrument on the satellite P78-1 and the X-ray Polychromator (XRP) instrument on the NASA Solar Maximum Mission satellite. Measurements obtained with one of the spectrometers making up the XRP are presented, taking into account the emission from Ne IX ions.

Wolfson, C. J.↗

Gaussian approximation potentials for accurate thermal properties of two-dimensional materials

Two-dimensional materials (2DMs) continue to attract a lot of attention, particularly for their extreme flexibility and superior thermal properties. Molecular dynamics simulations are among the most powerful methods for computing these properties, but their reliability depends on the accuracy of interatomic interactions. While first principles approaches provide the most accurate description of interatomic forces, they are computationally expensive. In contrast, classical force fields are computationally efficient, but have limited accuracy in interatomic force description. Machine learning interatomic potentials, such as Gaussian Approximation Potentials, trained on density functional theory (DFT) calculations offer a compromise by providing both accurate estimation and computational efficiency. Here, in this work, we present a systematic procedure to develop Gaussian approximation potentials for selected 2DMs, graphene, buckled silicene, and h-XN (X = B, Al, and Ga, as binary compounds) structures. We validate our approach through calculations that require various levels of accuracy in interatomic interactions. The calculated phonon dispersion curves and lattice thermal conductivity, obtained through harmonic and anharmonic force constants (including fourth order) are in excellent agreement with DFT results. HIPHIVE calculations, in which the generated GAP potentials were used to compute higher-order force constants instead of DFT, demonstrated the first-principles level accuracy of the potentials for interatomic force description. Molecular dynamics simulations based on phonon density of states calculations, which agree closely with DFT-based calculations, also show the success of the generated potentials in high-temperature simulations.

2D Materials↗

System identification for large space structure damage assessment

The need for monitoring the dynamic characteristics of large structural systems for purposes of assessing the potential degradation of structural properties was established. A theory for assessing the occurrence, location, and extent of potential damage was developed utilizing on-orbit response measurements. Feasibility of the method is demonstrated using a simple structural system as an example.

Chen, J. C.↗

Development and application of a uranium mononitride (UN) potential: Thermomechanical properties and Xe diffusion

We report that atomic-scale modeling of thermophysical and defect properties of uranium mononitride (UN) plays an important role in establishing a better understanding and improved models of UN fuel performance. Having an accurate interatomic potential is crucial for generating reliable data at finite temperatures using molecular dynamic simulations. We report a new interatomic potential for UN, based on a combination of many-body and pairwise interactions, a simple form that we later show could be easily adapted to include Xe-U and Xe-N interactions, i.e., generating a U-N-Xe interatomic potential. The potential was fitted to experimental thermal expansion and single crystal elastic constants, as well as Frenkel, Schottky, anti-Schottky, and antisite pair reaction energies from density functional theory (DFT) calculations. Using the potential, we successfully reproduced experimental lattice parameters, thermal expansion, single crystal elastic constants, and temperature dependent heat capacity. The potential also performs reasonably well in reproducing the energy of the aforementioned stoichiometric defect reactions and defect migration barriers calculated using DFT. However, the potential underestimates the energy difference between the tetrahedral and dumbbell uranium interstitials, and a more complex potential form might be needed to overcome this issue. The potential was also used to predict UN single crystal elastic constants and elastic properties at different temperatures, showing that UN becomes softer and more compressible with increasing temperature. We also compare our potential against literature data from previous empirical potentials, demonstrating similar or better behavior depending on the property of interest. To enable the simulation of Xe in UN a Buckingham potential has been fitted to DFT-derived Xe incorporation energies. The potential was then used to determine the activation energy for Xe diffusion due to various Xe-containing defects, with {XeU : VU} exhibiting the lowest activation energy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Studies of the potential-curve-crossing problem. III

Using a previously developed semiclassical theory of electronic excitations, the cross sections that result from potential-curve crossings are calculated for a model system. The phenomena appearing in the differential cross sections are displayed and discussed.

Delos, J. B.↗

Application of wave mechanics theory to fluid dynamics problems: Fundamentals

The application of the basic formalistic elements of wave mechanics theory is discussed. The theory is used to describe the physical phenomena on the microscopic level, the fluid dynamics of gases and liquids, and the analysis of physical phenomena on the macroscopic (visually observable) level. The practical advantages of relating the two fields of wave mechanics and fluid mechanics through the use of the Schroedinger equation constitute the approach to this relationship. Some of the subjects include: (1) fundamental aspects of wave mechanics theory, (2) laminarity of flow, (3) velocity potential, (4) disturbances in fluids, (5) introductory elements of the bifurcation theory, and (6) physiological aspects in fluid dynamics.

Krzywoblocki, M. Z. V.↗

The complex heavy-quark potential in an anisotropic quark-gluon plasma — Statics and dynamics

We generalize a complex heavy-quark potential model from an isotropic QCD plasma to an anisotropic one by replacing the Debye mass m> D with an anisotropic screening mass depending on the quark pair alignment with respect to the direction of anisotropy. Such an angle-dependent mass is determined by matching the perturbative contributions in the potential model to the exact result obtained in the Hard-Thermal-Loop resummed perturbation theory. An advantage of the resulting potential model is that its angular dependence can be effectively described by using a set of angle-averaged screening masses as proposed in our previous work. Consequently, one could solve a one-dimensional Schrödinger equation with a potential model built by changing the anisotropic screening masses into the corresponding angle-averaged ones, and reproduce the full three-dimensional results for the binding energies and decay widths of low-lying quarkonium bound states to very high accuracy. Finally, turning to dynamics, we demonstrate that the one-dimensional effective potential can accurately describe the time evolution of the vacuum overlaps obtained using the full three-dimensional anisotropic potential. This includes the splitting of different p-wave polarizations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Nucleation of electrically charged droplets

The nucleating droplets or clusters in many nucleation environments (various colloidal plasmas in laboratory and technological applications, astrophysical condensation environments, etc.) are likely to be at a finite electric potential. This may be due either to the presence of electrons and ions in the gas phase or to the thermal ionization or photoionization of the droplets. The paper demonstrates that this potential may introduce a nontrivial modification in the conventional nucleation theory. Some results for the typical case of nucleation of water droplets are presented. The general conclusion is that the electric potential makes nucleation harder to achieve, thereby demonstrating the importance of a finite droplet potential in the theory of nucleation.

De, B. R.↗

Biophysical information in asymmetric and symmetric diurnal bidirectional canopy reflectance

The authors present a theory for partitioning the information content in diurnal bidirectional reflectance measurements in order to detect differences potentially related to biophysical variables. The theory, which divides the canopy reflectance into asymmetric and symmetric functions of solar azimuth angle, attributes asymmetric variation to diurnal changes in the canopy biphysical properties. The symmetric function is attributed to the effects of sunlight interacting with a hypothetical average canopy which would display the average diurnal properties of the actual canopy. The authors analyzed radiometer data collected diurnally in the Thematic Mapper wavelength bands from two walnut canopies that received differing irrigation treatments. The reflectance of the canopies varied with sun and view angles and across seven bands in the visible, near-infrared, and middle infrared wavelength regions. Although one of the canopies was permanently water stressed and the other was stressed in mid-afternoon each day, no water stress signature was unambiguously evident in the reflectance data.

Vanderbilt, Vern C.↗

Optical-model abrasion cross sections for high-energy heavy ions

Within the context of eikonal scattering theory, a generalized optical model potential approximation to the nucleus-nucleus multiple scattering series is used in an abrasion-ablation collision model to predict abrasion cross sections for relativistic projectile heavy ions. Unlike the optical limit of Glauber theory, which cannot be used for very light nuclei, the abrasion formalism is valid for any projectile target combination at any incident kinetic energy for which eikonal scattering theory can be utilized. Results are compared with experimental results and predictions from Glauber theory.

Townsend, L. W.↗

Turbulence modeling

The performance of existing two-equation eddy viscosity models was examined. An effort was made to develop better models for near-wall turbulence using direct numerical simulations of plane channel and boundary layer flows. The asymptotic near-wall behavior of turbulence was used to examine the problems of current second order closure models and develop new models with the correct near-wall behavior. Rapid Distortion Theory was used to analytically study the effects of mean deformation on turbulence, obtain analytical solutions for the spectrum tensor, Reynolds stress tensor, anisotropy tensor and its invariants, which can be used in the turbulence model development. The potential of the renormalization group theory in turbulence modeling was studied, as well as compressible turbulent flows, and modeling of bypass transition.

Shih, Tsan-Hsing↗

On the spring and mass of the Dirac oscillator

The Dirac oscillator is a relativistic generalization of the quantum harmonic oscillator. In particular, the square of the Hamiltonian for the Dirac oscillator yields the Klein-Gordon equation with a potential of the form: (ar(sub 2) + b(L x S)), where a and b are constants. To obtain the Dirac oscillator, a 'minimal substitution' is made in the Dirac equation, where the ordinary derivative is replaced with a covariant derivative. However, an unusual feature of the covariant derivative in this case is that the potential is a non-trivial element of the Clifford algebra. A theory which naturally gives rise to gage potentials which are non-trivial elements of the Clifford algebra is that based on local automorphism invariance. An exact solution of the automorphism gage field equations which reproduces both the potential term and the mass term of the Dirac oscillator is presented.

Crawford, James P.↗