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Large Scale GW Calculations
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration and do not require the explicit evaluation of virtual electronic states nor the inversion of dielectric matrices. We also present a parallel implementation of the algorithm which takes advantage of separable expressions of both the single particle Green's function and the screened Coulomb interaction. The method can be used starting from density functional theory calculations performed with semilocal or hybrid functionals. We applied the newly developed technique to GW calculations of systems of unprecedented size, including water/semiconductor interfaces with thousands of electrons.
Crossover from positive to negative optical torque in mesoscale optical matter
The photons in circularly polarized light can transfer their quantized spin angular momentum to micro- and nanostructures via absorption and scattering. This normally exerts positive torque on the objects wher the sign (i.e., handedness or angular direction) follows that of the spin angular momentum. Here we show that the sign of the optical torque can be negative in mesoscopic optical matter arrays of metal nanoparticles (NPs) assembled in circularly polarized optical traps. Crossover from positive to negative optical torque, which occurs for arrays with different number, separation and configuration of the constituent particles, is shown to result from many-body interactions as clarified by electrodynamics simulations. Our results establish that both positive and negative optical torque can be readily realized and controlled in optical matter arrays. This property and reconfigurability of the arrays makes possible programmable materials for optomechanical, microrheological and biological applications.
A study of solitary wave trains generated by injection of a blob into plasmas
We have investigated the evolution of consecutive electrostatic solitary waves (ESWs) generated upon injection of a finite-sized blob into plasmas using one-dimensional electrostatic particle-in-cell simulations. Strong charge separation developed at the leading edge of the blob, producing a huge electrostatic potential in which electrons were trapped and heated. Ions were reflected from the boundaries of the blob, forming fast, cold ion beams in the forward and backward directions. The forward ion beams interacted with the hot electrons, which were escaping from the potential developed at the leading edge of the blob, to produce successive ESWs. On the other hand, the backward ion beams formed ion phase space holes as a result of the ion two-stream instability. The present study demonstrates that localized density perturbations in plasmas can be a viable source of consecutive ESWs observed in space.
Equations of the dynamics of a liquid crystal under the influence of weak mechanical and thermal perturbations
The paper is devoted to the construction of the simplified mathematical model of thermomechanical behavior of a liquid crystal under the influence of weak mechanical and thermal perturbations. This model is based on the nonlinear equations of a micropolar viscoelastic medium with rotating particles. To describe small strains and finite rotations of molecules, the hypothesis of the dependence of potential energy on the volume change, on the angle of relative rotation and on the entropy is used in the framework of the method of internal thermodynamic parameters. The heat conduction process is described taking into account the anisotropy of a material due to the difference in coefficients of thermal conductivity along the axis of orientation of the particles and in the transverse direction. Separate equation for the tangential stress is obtained from the simplified model, which is useful for the analysis of the recently discussed issues of orientational thermoelasticity and resonant excitation of liquid crystals.
GENERIC MODEL FOR MAGNETIC EXPLOSIONS APPLIED TO SOLAR FLARES
An accepted model for magnetospheric substorms is proposed as the basis for a generic model for magnetic explosions and is applied to solar flares. The model involves widely separated energy-release and particle-acceleration regions, with energy transported Alfvenically between them. On a global scale, these regions are coupled by a large-scale current that is set up during the explosion by redirection of pre-existing current associated with the stored magnetic energy. The explosion-related current is driven by an electromotive force (EMF) due to the changing magnetic flux enclosed by this current. The current path and the EMF are identified for an idealized quadrupolar model for a flare.
Modified Baryonic Dynamics: two-component cosmological simulations with light sterile neutrinos
In this article we continue to test cosmological models centred on Modified Newtonian Dynamics (MOND) with light sterile neutrinos, which could in principle be a way to solve the fine-tuning problems of the standard model on galaxy scales while preserving successful predictions on larger scales. Due to previous failures of the simple MOND cosmological model, here we test a speculative model where the modified gravitational field is produced only by the baryons and the sterile neutrinos produce a purely Newtonian field (hence Modified Baryonic Dynamics). We use two-component cosmological simulations to separate the baryonic N-body particles from the sterile neutrino ones. The premise is to attenuate the over-production of massive galaxy cluster halos which were prevalent in the original MOND plus light sterile neutrinos scenario. Theoretical issues with such a formulation notwithstanding, the Modified Baryonic Dynamics model fails to produce the correct amplitude for the galaxy cluster mass function for any reasonable value of the primordial power spectrum normalisation.
Proton capture on 34 S in the astrophysical energy regime of O-Ne novae
Nuclear reaction sensitivity studies have shown that the final isotopic abundance of O-Ne nova nucleosynthesis is dependent on the 34 S(p,γ) 35 Cl reaction at astrophysical energies corresponding to peak nova burning temperatures of 0.1–0.4 GK. Isotopic ratios of the S, Cl, and Ar products are all used in various methods of cosmochemical analysis of presolar meteoritic grains. Due to the lack of direct experimental data, the 34 S+p reaction rate has been estimated using statistical modeling or information from indirect nucleon transfer experiments. In order to provide direct reaction information, here the resonance strengths of several low energy resonances, E c.m. = 272–495 keV, in the 34 S(p,γ) 35 Cl reaction were measured for the first time in inverse kinematics using the DRAGON recoil separator located at TRIUMF, Canada’s Particle Accelerator Centre in Vancouver.
Discovery of the new isotope 251 Lr and the α-decay fine structure in 253 L
The products of the 203, 205 Tl ( 50 Ti, 2n) fusion-evaporation reactions were studied using the recently commissioned Argonne Gas-Filled Analyzer at Argonne National Laboratory. Two α-decay activities with energies of 9210(19) and 9246(19) keV and half-lives of $42^{+42}_{-14}$ and $24.4^{+7.0}_{-4.5}$ ms were observed which were followed by the known α decays of 247 Md and 243 Es . They are interpreted as originating from the 1/2 ⁻ [521] and 7/2 ⁻ [514] single-proton Nilsson states in the hitherto unknown isotope 251 Lr . From the measured Q α values the 1/2 ⁻ level was placed 117(27) keV above the 7/2 - level in 251 Lr in contrast to 255 Lr where the 1/2 ⁻ level is the lowest. Also, the α decay of 253 Lr was studied in more detail and a new α line at 8660(20) keV was found and a new half-life value of 2.46(32) s for an isomeric state in 253 Lr was measured. The 251, 253, 255 Lr Q α values were compared with predictions of various mass models. The relative energies of the 1/2 ⁻ [521] and 7/2 ⁻ [514] single-proton Nilsson states in 251, 253, 255 Lr isotopes were compared with results of the cranking shell model with pairing treated using the particle-number-conserving method. The level separation and, in particular, the level order change between 251 Lr and 255 Lr was reproduced only when the hexacontetrapole deformation ϵ 6 was included in the calculations.
Low-energy enhancement in the γ -ray strength functions of Ge 73 , 74
Here, t≤he γ-ray strength functions and level densities of 73,74 Ge have been extracted up to the neutron-separation energy S n from particle-γ coincidence data using the Oslo method. Moreover, the γ-ray strength function of 74 Ge above S n has been determined from photoneutron measurements; hence these two experiments cover the range of Eγ ≈ 1–13 MeV for 74 Ge. The obtained data show that both 73,74 Ge display an increase in strength at low γ energies. The experimental γ-ray strength functions are compared with M1 strength functions deduced from average B(M1) values calculated within the shell model for a large number of transitions. The observed low-energy enhancements in 73,74 Ge are adopted in the calculations of the 72,73 Ge(n,γ) cross sections, where there are no direct experimental data. Calculated reaction rates for more neutron-rich germanium isotopes are shown to be strongly dependent on the presence of the low-energy enhancement.
Universal transport in periodically driven systems without long-lived quasiparticles
An intriguing regime of universal charge transport at high entropy density has been proposed for periodically driven interacting one-dimensional systems with Bloch bands separated by a large single-particle band gap. For weak interactions, a simple picture based on well-defined Floquet quasiparticles suggests that the system should host a quasisteady state current that depends only on the populations of the system's Floquet-Bloch bands and their associated quasienergy winding numbers. Here we show that such topological transport persists into the strongly interacting regime where the single-particle lifetime becomes shorter than the drive period. Analytically, we show that the value of the current is insensitive to interaction-induced band renormalizations and lifetime broadening when certain conditions are met by the system's nonequilibrium distribution function. We show that these conditions correspond to a quasisteady state. We support these predictions through numerical simulation of a system of strongly interacting fermions in a periodically modulated chain of Sachdev-Ye-Kitaev dots. Our paper establishes universal transport at high entropy density as a robust far from equilibrium topological phenomenon, which can be readily realized with cold atoms in optical lattices. Published by the American Physical Society 2024
Multi-principal elemental intermetallic nanoparticles synthesized via a disorder-to-order transition
Nanoscale multi-principal element intermetallics (MPEIs) may provide a broad and tunable compositional space of active, high–surface area materials with potential applications such as catalysis and magnetics. However, MPEI nanoparticles are challenging to fabricate because of the tendency of the particles to grow/agglomerate or phase-separated during annealing. Here, we demonstrate a disorder-to-order phase transition approach that enables the synthesis of ultrasmall (4 to 5 nm) and stable MPEI nanoparticles (up to eight elements). We apply just 5 min of Joule heating to promote the phase transition of the nanoparticles into L1 0 intermetallic structure, which is then preserved by rapidly cooling. This disorder-to-order transition results in phase-stable nanoscale MPEIs with compositions (e.g., PtPdAuFeCoNiCuSn), which have not been previously attained by traditional synthetic methods. This synthesis strategy offers a new paradigm for developing previously unexplored MPEI nanoparticles by accessing a nanoscale-size regime and novel compositions with potentially broad applications.
Detection prospects for the second-order weak decays of 124 Xe in multi-tonne xenon time projection chambers
We investigate the detection prospects for two-neutrino and neutrinoless second-order weak decays of 124 Xe – double-electron capture (0/2νECEC), electron capture with positron emission (0/2νECβ + ) and double-positron emission (0/2νβ + β + ) – in multi-tonne xenon time projection chambers. We simulate the decays in a liquid xenon medium and develop a reconstruction algorithm which uses the multi-particle coincidence in these decays to separate signal from background. This is used to compute the expected detection efficiencies as a function of position resolution and energy threshold for planned experiments. In addition, we consider an exhaustive list of possible background sources and find that they are either negligible in rate or can be greatly reduced using our topological reconstruction criteria. In particular, we draw two conclusions: First, with a theoretical half-life of $T^{2νECβ^+}_{1/2}$= (1.7 ± 0.6) ∙10 23 year, the 2νECβ + decay of 124 Xe will likely be detected in upcoming Dark Matter experiments (e.g. XENONnT or LZ), and their major background will be γ-rays from detector construction materials. Second, searches for the 0νECβ + decay mode will likely be background-free, and new parameter space may be within reach. To this end we investigate two different scenarios of existing experimental constraints on the effective neutrino mass. The necessary 500 kg-year exposure of 124 Xe could be achieved by the baseline design of the DARWIN observatory, or by extracting and using the 124 Xe from the tailings of the nEXO experiment. We demonstrate how a combination of 124 Xe results with those from 0νβ - β - searches in 136 Xe could help to identify the neutrinoless decay mechanism.
Charged-hadron identification at Belle II
The Belle II experiment’s ability to identify particles critically affects the sensitivity of its measurements. We describe Belle II’s algorithms for identifying charged particles and evaluate their performance in separating pions, kaons, and protons using $426\,\text {fb}^{-1}$ of data collected at the energy-asymmetric $e^{+}e^{-}$ collider SuperKEKB in 2019–2022 at center-of-mass energies at and near the mass of the $\Upsilon$ (4S).
Large-x connections of nuclear and high-energy physics
I discuss how global QCD fits of parton distribution functions can make the somewhat separated fields of high-energy particle physics and lower energy hadronic and nuclear physics interact to the benefit of both. I review specific examples of this interplay from recent works of the CTEQ-Jefferson Lab collaboration, including hadron structure at large parton momentum and gauge boson production at colliders. Particular attention is devoted to quantifying theoretical uncertainties arising in the treatment of large partonic momentum contributions to deep inelastic scattering observables, and to discussing the experimental progress needed to reduce these.
Letter Report for Characterization of Biochar
On 27 November 2012, a bulk biochar sample was received for characterization of selected physical and chemical properties. The main purpose of the characterization was to help determine the degree to which biochar would be suitable as a soil amendment to aid in growth of plants. Towards this end, analyses to determine specific surface, pH, cation-exchange capacity, water retention, and wettability (i.e. surface tension) were conducted. A second objective was to determine how uniform these properties were in the sample. Towards this end, the sample was separated into fractions based on initial particle size and on whether the material was from the external surface or the internal portion of the particle. Based on the results, the biochar has significant liming potentials, significant cation-retention capacities, and highly variable plant-available moisture retention properties that, under the most favorable circumstances, could be helpful to plants. As a consequence, it would be quite suitable for addition to acidic soils and should enhance the fertility of those soils.
Evaluation of a Combined Cyclone and Gas Filtration System for Particulate Removal in the Gasification Process
The Wabash gasification facility, owned and operated by sgSolutions LLC, is one of the largest single train solid fuel gasification facilities in the world capable of transforming 2,000 tons per day of petroleum coke or 2,600 tons per day of bituminous coal into synthetic gas for electrical power generation. The Wabash plant utilizes Phillips66 proprietary E-Gas™ Gasification Process to convert solid fuels such as petroleum coke or coal into synthetic gas that is fed to a combined cycle combustion turbine power generation facility. During plant startup in 1995, reliability issues were realized in the gas filtration portion of the gasification process. To address these issues, a slipstream test unit was constructed at the Wabash facility to test various filter designs, materials and process conditions for potential reliability improvement. The char filtration slipstream unit provided a way of testing new materials, maintenance procedures, and process changes without the risk of stopping commercial production in the facility. It also greatly reduced maintenance expenditures associated with full scale testing in the commercial plant. This char filtration slipstream unit was installed with assistance from the United States Department of Energy (built under DOE Contract No. DE-FC26-97FT34158) and began initial testing in November of 1997. It has proven to be extremely beneficial in the advancement of the E-Gas™ char removal technology by accurately predicting filter behavior and potential failure mechanisms that would occur in the commercial process. After completing four (4) years of testing various filter types and configurations on numerous gasification feed stocks, a decision was made to investigate the economic and reliability effects of using a particulate removal gas cyclone upstream of the current gas filtration unit. A paper study had indicated that there was a real potential to lower both installed capital and operating costs by implementing a char cyclone-filtration hybrid unit in the E-Gas™ gasification process. These reductions would help to keep the E-Gas™ technology competitive among other coal-fired power generation technologies. The Wabash combined cyclone and gas filtration slipstream test program was developed to provide design information, equipment specification and process control parameters of a hybrid cyclone and candle filter particulate removal system in the E-Gas™ gasification process that would provide the optimum performance and reliability for future commercial use. The test program objectives were as follows: 1. Evaluate the use of various cyclone materials of construction; 2. Establish the optimal cyclone efficiency that provides stable long term gas filter operation; 3. Determine the particle size distribution of the char separated by both the cyclone and candle filters. This will provide insight into cyclone efficiency and potential future plant design; 4. Determine the optimum filter media size requirements for the cyclone-filtration hybrid unit; 5. Determine the appropriate char transfer rates for both the cyclone and filtration portions of the hybrid unit; 6. Develop operating procedures for the cyclone-filtration hybrid unit; and, 7. Compare the installed capital cost of a scaled-up commercial cyclone-filtration hybrid unit to the current gas filtration design without a cyclone unit, such as currently exists at the Wabash facility.
Impedance simulation for LEReC booster cavity transformed from ERL gun cavity
Wake impedance induced energy spread is a concern for the low energy cooling electron beam. The impedance simulation of the booster cavity for the LEReC projection is presented in this report. The simulation is done for both non-relativistic and ultra-relativistic cases. The space charge impedance in the first case is discussed. For impedance budget consideration of the electron machine, only simulation of the geometrical impedance in the latter case is necessary since space charge is considered separately.