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At least 883 records · Page 49

From Molecules to Solids: A vdW-DF-C09 Case Study of the Mercury Dihalides

The mercury dihalides show a remarkable diversity in the structural preferences in their minimum energy structure types, spanning molecular to strongly bound ionic solids. A challenge in the development of density functional methods for extended systems is to arrive at strategies that serve equally well such a broad range of bonding modes or structural preferences. The chemical bonding and the stabilities of mercury dihalides and the general utility and reliability of the van der Waals density functional with C09 exchange (vdW-DF-C09) in predicting or describing the energetics and structural preferences in these metal dihalides is examined. Here, we show that, in contrast with the uncorrected generalized gradient approximation of the Perdew-Burke-Erzenhoff (PBE) exchange-correlation functional, qualitative and quantitative patterns in the bonding of the mercury dihalide solids are well reproduced with vdW-DF-C09 for the full series of HgX 2 systems for X = F, Cl, Br, and I. The possible existence of a low-temperature cotunnite polymorph for HgF 2 and PbF 2 is posited.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Crystal-momentum-resolved contributions to high-order harmonic generation in solids

We analytically and numerically investigate the emission of high-order harmonic radiation from model solids by intense few-cycle midinfrared laser pulses. In single-active-electron approximation, we expand the active electron's wave function in a basis of adiabatic Houston states and describe the solid's electronic band structure in terms of an adjustable Kronig-Penney model potential. For high-order harmonic generation (HHG) from MgO crystals, we examine spectra from two-band and converged multiband numerical calculations. We discuss the characteristics of intra- and interband contributions to the HHG spectrum for computations including initial crystal momenta either from the Γ point at the center of the first Brioullin zone (BZ) only or from the entire first BZ. For sufficiently high intensities of the driving laser field, we find relevant contributions to HHG from the entire first BZ. Here, based on numerically calculated spectra, we scrutinize the cutoff harmonic orders as a function of the laser peak intensity and find good qualitative agreement with our analytical saddle-point-approximation predictions and published theoretical data.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Global stability of a diffusive and delayed virus infection model with general incidence function and adaptive immune response

In this paper, the dynamical behaviors for a five-dimensional virus infection model with diffusion and two delays which describes the interactions of antibody, cytotoxic T-lymphocyte (CTL) immune responses and a general incidence function are investigated. The reproduction numbers for virus infection, antibody immune response, CTL immune response, CTL immune competition and antibody immune competition, respectively, are calculated. By using the Lyapunov functionals and linearization methods, the threshold conditions on the global stability of the equilibria for infection-free, immune-free, antibody response, CTL response and antibody and CTL responses, respectively, are established if the space is assumed as homogeneous. When the space is inhomogeneous, the effects of diffusion, intracellular delay and production delay are obtained by the numerical simulations.

97 MATHEMATICS AND COMPUTING↗

Direct selection of functional fluorescent-protein antibody fusions by yeast display

Antibodies are important reagents for research, diagnostics, and therapeutics. Many examples of chimeric proteins combining the specific target recognition of antibodies with complementing functionalities such as fluorescence, toxicity or enzymatic activity have been described. However, antibodies selected solely on the basis of their binding specificities are not necessarily ideal candidates for the construction of chimeras. Here, we describe a high throughput method based on yeast display to directly select antibodies most suitable for conversion to fluorescent chimera. A library of scFv binders was converted to a fluorescent chimeric form, by cloning thermal green protein into the linker between VH and VL, and directly selecting for both binding and fluorescent functionality. This allowed us to directly identify antibodies functional in the single chain TGP format, that manifest higher protein expression, easier protein purification, and one-step binding assays.

59 BASIC BIOLOGICAL SCIENCES↗

Functionalized Dipicolinic Acid Derivatives as TALSPEAK-MME Stripping Agents

This work describes the examination of two derivatives of dipicolinic acid as the stripping reagents in the combined HEH[EHP], Cyanex-923 system TALSPEAK-MME. The investigation focused on the behavior of the lanthanides, Am, and the transition metals Zr, Mo, Pd, Ru and Rh in the extraction, solvent conditioning, and stripping steps. Solvent conditioning with glycine buffer solutions was shown to be effective for the removal of entrained HNO3¬ as well as managing Pd concentration prior to stripping. The stripping kinetics revealed very rapid phase transfer reactions. The DPA derivatives were shown to have comparable performance to traditional polyaminopolycarboxylate ligands in this system.

TALSPEAK Process, Dipicolinic acid, TALSPEAK-MME, ↗

(U) A Linear Response Model Predicts Reactivity From a Density Profile

We tested the ability to predict the system reactivity, described by alpha, given a density profile using a simple linear system response. We generated a suite of 1-dimensional density profiles that consisted of nominal density, a discontinuity, and a decay. These profiles were prescribed a functional form and the mass was conserved in all cases. From these density profiles, we calculated the alpha value of the 3-dimensional system.We calculated a linear response function given a training set of the 1-dimensional density profiles, and the system reactivity described by alpha. We tested the robustness of the response function using the remaining test data. Our results showed very good agreement between the predicted and calculated test values, where the distribution of alpha differences was centered about zero and had a standard deviation of 0.005 gens/shake. The predicted and calculated alpha values did not significantly differ (t=-0.0009 p<0.99). We used Singular Value Decomposition (SVD) to reduce the matrix rank by retaining95% of the cumulative singular value contributions. This reduced the matrix rank by 91.7%. We generated the linear response matrix and calculated the difference between the predicted and calculated alpha values. Using the reduced order matrix, we showed good agreement between the predicted and calculated alpha values where the distribution of differences was centered near zero, the standard deviation was 0.006 gens/shake, and the statistical t-test showed good agreement (t=0.02, p<0.98). These results show a linear relationship between a series of 1-dimensional density profiles,where the mass was conserved, and the system reactivity. The next steps of this work will be to investigate the linear response using 2-dimensional density profiles.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Towards predicting removal rate and surface roughness during grinding of optical materials

A series of controlled grinding experiments, utilizing loose or fixed abrasives of either alumina or diamond at various particle sizes, were performed on a wide range of optical workpiece materials [single crystals of Al 2 O 3 (sapphire), SiC, Y 3 Al 5 O 12 (YAG), CaF 2 , and LiB 3 O 5 (LBO); a SiO 2 -Al 2 O 3 -P 2 O 5 -Li 2 O glass ceramic (Zerodur); and glasses of SiO 2 :TiO 2 (ULE), SiO 2 (fused silica), and P 2 O 5 -Al 2 O 3 -K 2 O-BaO (Phosphate)]. The material removal rate, surface roughness, and the morphology of surface fractures were measured. Separately, Vickers indentation was performed on the workpieces, and the depths of various crack types as a function of applied load was measured. Single pass grinding experiments showed distinct differences in the spatial pattern of surface fracturing between the loose alumina abrasive (isolated indent-type lateral cracking) and the loose or fixed diamond abrasive (scratch-type elongated lateral cracking). Each of the grinding methods had a removal rate and roughness that scaled with the lateral crack slope, sℓ (i.e. the rate of increase in lateral crack depth with the applied load) of the workpiece material. A grinding model (based on the volumetric removal of lateral cracks accounting for neighboring lateral crack removal efficiency and the fraction of abrasive particles leading to fracture initiation) and a roughness model (based on the depth of lateral cracks or the interface gap between the workpiece and lap) are shown to quantitatively describe the material removal rate and roughness as a function of workpiece material, abrasive size, applied pressure and relative velocity. This broad, multi-process variable grinding model can serve as a predictive tool for estimating grinding rates and surface roughness for various grinding processes on different workpiece materials

36 MATERIALS SCIENCE↗

Mixed stochastic-deterministic time-dependent density functional theory: application to stopping power of warm dense carbon

Warm dense matter (WDM) describes an intermediate phase, between condensed matter and classical plasmas, found in natural and man-made systems. In a laboratory setting, WDM is often created dynamically. It is typically laser or pulse-power generated and can be difficult to characterize experimentally. Measuring the energy loss of high energy ions, caused by a WDM target, is both a promising diagnostic and of fundamental importance to inertial confinement fusion research. However, electron coupling, degeneracy, and quantum effects limit the accuracy of easily calculable kinetic models for stopping power, while high temperatures make the traditional tools of condensed matter, e.g. time-dependent density functional theory (TD-DFT), often intractable. In this study, we have developed a mixed stochastic-deterministic approach to TD-DFT which provides more efficient computation while maintaining the required precision for model discrimination. Recently, this approach showed significant improvement compared to models when compared to experimental energy loss measurements in WDM carbon. Here, we describe this approach and demonstrate its application to warm dense carbon stopping across a range of projectile velocities. We compare direct stopping-power calculation to approaches based on combining homogeneous electron gas response with bound electrons, with parameters extracted from our TD-DFT calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Local primordial non-Gaussian bias from time evolution

Primordial non-Gaussianity (PNG) is a signature of fundamental physics in the early Universe that is probed by cosmological observations. Here, it is well known that the local type of PNG generates a strong signal in the two-point function of large-scale structure tracers, such as galaxies. This signal, often termed “scale-dependent bias” is a generic feature of modulation of gravitational structure formation by a large-scale mode. It is less well appreciated that the coefficient controlling this signal, b ϕ , is closely connected to the time evolution of the tracer number density. This correspondence between time evolution and local PNG can be simply explained for a universal tracer whose mass function only depends on peak height and, more generally, for nonuniversal tracers in the separate universe picture, which we validate in simulations. We also describe how to recover the bias of tracers subject to a survey selection function and perform a simple demonstration on simulated galaxies. Since the local PNG amplitude in n-point statistics ($f$ NL ) is largely degenerate with the coefficient b ϕ , this proof of concept study demonstrates that Galaxy survey data can allow for more optimal and robust extraction of local PNG information from upcoming surveys.

Sullivan, James M. [University of California, Berk↗

A benchmark photoelectron spectroscopic and theoretical study of the electronic stability of [B12H12]2-

We report a joint benchmark study on the electronic stability of closo-dodecaborate [B12H12]2- employing negative ion photoelectron spectroscopy and high level electronic structure methods. The photoelectron spectra of [B12H12]2-, measured at 266, 193 and 157 nm, yield the Adiabatic and Vertical Detachment Energies (ADE and VDE) of this dianion at 0.93 ± 0.05 eV and 1.15 ± 0.05 eV, respectively, along with a ~ 3 eV Repulsive Coulomb Barrier (RCB) against electron detachment. Theoretical calculations at various levels of electronic structure theory confirm the high stability of this dianion. The ADE and VDE values calculated at the CCSD(T)/aug-cc-PVQZ level are 0.92, and 1.16 eV, in excellent agreement with the experimental benchmark values. The comparison between the experimental and the theoretical values obtained at different levels of theory indicate that the PBE0 density functional represents a cost-effective method of sufficient accuracy to describe the molecular properties of this dianion and associated compounds. The theoretical RCB was modelled after the electrostatic potential (ESP) and point charge method (PCM) along three different detachment pathways, viz. along the B-H bond, perpendicular to a B-B bond, and normal to a B-B-B triangle. It was found that detachment of the electron along the B-H bond is preferred, as this pathway is associated with RCBs between 2.3 eV (PCM) and 3.3 eV (ESP), values that bracket the experimental estimate of ~ 3 eV.

Apra, Edoardo↗

Dynamic Wind Loading on CSP Collectors Caused by Turbulent Wind Fluctuations: Insights from a 2-Year Field Campaign

Concentrating Solar Power (CSP) is a promising solar technology for electricity generation with thermal energy storage and with the additional benefit of industrial heat production. Wind loading on CSP collector structures, such as parabolic troughs or heliostats, is one of the primary drivers of their structural design costs. In particular, dynamic wind loading is a major source of uncertainty in the collector design process, which heavily relies on wind tunnel testing. In the field, the turbulent nature of the incoming wind creates fluctuating loads (support structure loads and resulting mirror deflections) on the collectors, with impacts on fatigue lifetime and optical performance. As is well known, wind tunnel tests cannot entirely reproduce the complex turbulent wind conditions typically observed at full-scale plants. To shed light on this topic, NREL initiated a field campaign at the operational Nevada Solar One (NSO) powerplant that uses parabolic troughs as solar collectors. The aim of the project is a detailed characterization of prevailing wind and turbulence conditions and resulting operational loads on parabolic troughs. We use the published 2-year dataset of high-resolution combined wind and structural loads measurements [1] to characterize the dynamic structural wind response. For quantifying dynamic wind loading, we apply the concept of admittance functions, which are spectral transfer functions that couple the turbulent wind to resulting structural loads (aerodynamic admittance), and to the structural response (mechanical admittance). In practice, aerodynamic admittance describes which turbulent eddy sizes are effective in creating structural loads. The mechanical admittance describes in which frequency ranges these loads are reinforced or dampened by the structure. While these functions are an established concept in civil engineering, their recent application to a single full-scale heliostat [2] proved their broader applicability to CSP collectors. Here, we present a characterization of admittance functions for full-scale parabolic trough collectors and show how wind characteristics (mean wind speed and direction, turbulent kinetic energy, turbulent length scales), the sun-tracking trough angle, and row position alter the admittance functions. Further, we study to which extent the admittance functions are universal for a specific trough geometry and how our findings compare to reported heliostat results. References [1] https://data.openei.org/submissions/5938. [2] Blume, K., Roger, M., and Pitz-Paal, R. 2023b. "Simplified analytical model to describe wind loads and wind-induced tracking deviations of heliostats." Solar Energy, 256, 96-109. https://doi.org/10.1016/j.solener.2023.03.055.

admittance functions↗

Strongly Correlated States of Transition Metal Spin Defects: The Case of an Iron Impurity in Aluminum Nitride

We investigate the electronic properties of an exemplar transition metal impurity in an insulator, with the goal of accurately describing strongly correlated defect states. Here, we consider iron in aluminum nitride, a material of interest for hybrid quantum technologies, and we carry out calculations with quantum embedding methods, density matrix embedding theory (DMET) and quantum defect embedding theory (QDET), and with spin-flip time-dependent density functional theory (TDDFT). We show that both DMET and QDET accurately describe the ground state and low-lying excited states of the defect and that TDDFT yields photoluminescence spectra in agreement with experiments. In addition, we provide a detailed discussion of the convergence of our results as a function of the active space used in the embedding methods, thus defining a protocol to obtain converged data directly comparable with experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hopf bifurcation of a delayed chemostat model with general monotone response functions

In this paper, a chemostat model with general monotone response functions and two discrete time delays is proposed to describe the dynamical behavior about predator–prey system. First, by analyzing the characteristic equation associated with the model, we obtain the conditions of the existence and stability of extinction equilibrium and positive equilibrium. Choosing delays as bifurcation parameters, the existence of Hopf bifurcations is investigated in detail. Second, by virtue of the Poincaré normal form method and center manifold theorem, explicit formulas are derived to determine the direction of Hopf bifurcation and the stability of the bifurcating periodic solutions. Finally, some numerical simulations are carried out to illustrate the theoretical results and the biological significance.

97 MATHEMATICS AND COMPUTING↗

Establishing criteria for the transition from kinetic to fluid modeling in hollow cathode analysis

Hollow cathodes for plasma switch applications are investigated via 2D3V particle-in-cell simulations of the channel and plume region. The kinetic nature of the plasma within the channel is dependent on the thermalization rate of electrons, emitted from the insert. When Coulomb collisions occur at a much greater rate than ionization or excitation collisions, the electron energy distribution function rapidly relaxes to a Maxwellian and the plasma within the channel can be described accurately via a fluid model. In contrast, if inelastic processes are much faster than Coulomb collisions, then the electron energy distribution function in the channel exhibits a notable high-energy tail, and a kinetic treatment is required. This criterion is applied to hollow cathodes from the literature, revealing that a fluid approach is suitable for most electric propulsion applications, whereas a kinetic treatment can be more critical to accurate modeling of plasma switches.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Data processing pipeline for Tianlai experiment

The Tianlai project is a 21cm intensity mapping experiment for detecting dark energy by measuring the baryon acoustic oscillation (BAO) features in the large scale structure power spectrum. This experiment provides an opportunity to test the data processing methods for cosmological 21cm signal extraction, which is still a great challenge in current radio astronomy research. The 21cm signal is much weaker than the foregrounds and easily aected by the imperfections in the instrumental responses. Furthermore, processing the large volumes of interferometer data poses a practical challenge. We have developed a data processing pipeline called tlpipe to process the drift scan survey data from the Tianlai experiment. It performs oine data processing tasks such as radio frequency interference (RFI) agging, array calibration, binning, and map-making, etc. It also includes utility functions needed for the data analysis, such as data selection, transformation, visualization and others. A number of new algorithms are implemented, for example the eigenvector decomposition method for array calibration and the Tikhnov regularization for m-mode analysis. In this paper we describe the design and implementation of the pipeline and illustrate its functions with some analysis of real data. Finally, we outline directions for future development of this publicly code.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Defect-induced exciton localization in bulk gallium nitride from many-body perturbation theory

We present a many-body perturbation theory study of the excitonic properties of wurtzite GaN containing a single charged nitrogen vacancy. We determine that the lowest-energy exciton consists of a bulk to defect transition, resulting in a slight redshift (<0.1 eV) of the optical absorption onset and a 50 meV increase in the exciton binding energy when compared with pristine bulk. Furthermore, by analysis of the electron-hole correlation function, we quantify the defect-induced localization of the Wannier-Mott exciton in two ways. First, we show that the electron-hole separation is reduced, and that the exciton envelope wave function can be related to a simple model of a defect-bound exciton. Second, we show that the exciton center-of-mass does not display the periodicity of the lattice due to defect-induced localization. We anticipate that our approach, which quantitatively describes the influence of a point defect on the exciton wave function, will be generally applicable.

36 MATERIALS SCIENCE↗

Integrating More Solar with Smart Inverters: Preprint

In Hawai'i, the relatively high cost of electricity costs coupled with various incentives have made it cost-effective to install solar photovoltaics (PV) on residential homes and larger central-station PV plants. On some of the islands, PV has reached over 50% of the installed generation capacity base. To make sure these inverter-based PV plants can maintain stable and safe operations, new smart inverter functionality is being evaluated and demonstrated at significant scale across the islands This paper describes research conducted to validate high PV penetration scenarios with smart inverters and recent progress on the use of these advanced inverter grid support functions in actual power grids in Hawai'i.

14 SOLAR ENERGY↗