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At least 991 records · Page 55

Modeling Carbon and Hydrocarbon Molecular Structures in EZTB

A software module that models the electronic and mechanical aspects of hydrocarbon molecules and carbon molecular structures on the basis of first principles has been written for incorporation into, and execution within, the Easy (Modular) Tight-Binding (EZTB) software infrastructure, which is summarized briefly in the immediately preceding article. Of particular interest, this module can model carbon crystals and nanotubes characterized by various coordinates and containing defects, without need to adjust parameters of the physical model. The module has been used to study the changes in electronic properties of carbon nanotubes, caused by bending of the nanotubes, for potential utility as the basis of a nonvolatile, electriccharge- free memory devices. For example, in one application of the module, it was found that an initially 50-nmlong carbon, (10,10)-chirality nanotube, which is a metallic conductor when straight, becomes a semiconductor with an energy gap of .3 meV when bent to a lateral displacement of 4 nm at the middle.

Lee, Seungwon↗

Radiative and Nonradiative Recombinations in Organic Radical Emitters: The Effect of Guest–Host Interactions

Radical-carrying organic molecules have received significant attention to bypass the issue related to harvesting triplet excitons in current light-emitting materials. While the computational efforts conducted so far have treated these radical emitters as isolated entities, in actual devices, they are embedded in a host matrix and subject to emitter–host interactions. In this study, by combining molecular dynamics simulations and density functional theory calculations, the impact of the host matrix on the optoelectronic performance of radical emitters is evaluated, taking as a representative example the (4-ncarbazolyl-2,6-dichlorophenyl)bis(2,4,6-trichlorophenyl)-methyl (TTM-3NCz) radical emitter dispersed in a 4,4-bis(carbazol-9-yl)biphenyl (CBP) host. A morphological analysis shows that steric effects around the radical centers, carried by the TTM electron-poor moieties of the emitters, disfavor π–π interactions with the host molecules, which leads to random intermolecular orientations around the TTM moieties. The 3NCz electron-rich moieties of the emitters, however, have much lesser spatial hindrance for intermolecular π–π stacking, which modulates the structural and electronic properties of the emitters in the host matrix. The influence of dynamic and static disorders on the radiative and nonradiative recombination processes is also investigated and it is found that the rates of nonradiative recombination are small, which opens the way to 100% internal quantum efficiency for the doublet-based emission process.

36 MATERIALS SCIENCE↗

Possible Dynamically Gated Conductance along Heme Wires in Bacterial Multiheme Cytochromes

The staggered cross decaheme configuration of electron transfer co-factors in the outer-membrane cytochrome MtrF may serve as a prototype for conformationally-gated multi-heme electron transport. Derived from the bacterium Shewanella oneidensis, the staggered cross configuration reveals intersecting c-type octaheme and tetraheme “wires” containing thermodynamic “hills” and “valleys”, suggesting that the protein structure may include a dynamical mechanism for conductance and pathway switching depending on enzymatic functional need. Recent molecular simulations have established the pair-wise electronic couplings, redox potentials, and reorganization energies to predict the maximum conductance along the various heme wire pathways by sequential hopping of a single electron (PNAS (2014) 11,611-616). Here, we expand this information with classical molecular and statistical mechanics calculations of large-amplitude protein dynamics in MtrF, to address its potential to modulate pathway conductance, including assessment of the effect of the total charge state. Explicit solvent molecular dynamics simulations of fully oxidized and fully reduced MtrF employing ten independent 50-ns simulations at 300 K and 1 atm showed that reduced MtrF is more expanded and explores more conformational space than oxidized MtrF, and that heme reduction leads to increased heme solvent exposure. The slowest mode of collective decaheme motion is 90% similar between the oxidized and reduced states, and consists primarily of inter-heme separation with minor rotational contributions. The frequency of this motion is 1.7×107 s 1 for fully-oxidized and fully-reduced MtrF, respectively, slower than the downhill electron transfer rates between stacked heme pairs at the octaheme termini and faster than the electron transfer rates between parallel hemes in the tetraheme chain. This implies that MtrF uses slow conformational fluctuations to modulate electron flow along the octaheme pathway, apparently for the purpose of increasing the residence time of electrons on lowest potential hemes 4 and 9. This apparent gating mechanism should increase the success rate of electron transfer from MtrF to low potential environmental acceptors via these two solvent-exposed hemes.

c-type cytochromes, MtrF, Shewanella oneidensis, h↗

The ATLAS Inner Tracker Strip Detector System for the Phase-II Large Hadron Collider Upgrade

ATLAS is currently preparing for the HL-LHC upgrade, with an all-silicon Inner Tracker (ITk) that will replace the current Inner Detector. The ITk will feature a pixel detector surrounded by a strip detector, with the strip system consisting of four barrel layers and 12 endcap disks. After successful completion of a large-scale prototyping program, final design reviews have been completed in key areas, such as sensors, modules, front-end electronics, and ASICs. We present an overview of the strip system and highlight the final design choices of sensors, modules, and ASICs. We summarize the results achieved during prototyping and the current status of production and pre-production on various detector components, with an emphasis on QA and QC procedures.

Duden, Emily (ORCID:0000000290929344)↗

Electron transport in carbon nanotube/RbAg{sub 4}I{sub 5} film composite nanostructures modulated by optical field

We explore the transport properties of mixed ionic-electronic conductors made of carbon nanotube/RbAg{sub 4}I{sub 5} film composite nanostructures in the presence of optical fields. The formation of ion-electron bound states (IEBSs) due to Coulomb interactions results in significant conductance decrease. The wavelength-dependent and power-dependent dynamic responses show that the effect of photo-induced dissociation of IEBSs is pronounced in the visible region and negligible in near-infrared region. Our results lead to a deeper understanding of the impact of ion-electron interactions (IEIs) on transport and are expected to open up a way for designing new-type photodetectors based on IEIs.

74 ATOMIC AND MOLECULAR PHYSICS↗

Thermal conductivity of configurable two-dimensional carbon nanotube architecture and strain modulation

We reported the thermal conductivity of the two-dimensional carbon nanotube (CNT)-based architecture, which can be constructed through welding of single-wall CNTs by electron beam. Using large-scale nonequilibrium molecular dynamics simulations, the thermal conductivity is found to vary with different junction types due to their different phonon scatterings at the junction. The strong length and strain dependence of the thermal conductivity suggests an effective avenue to tune the thermal transport properties of the CNT-based architecture, benefiting the design of nanoscale thermal rectifiers or phonon engineering.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Thermal Conductivity Measurement of Extrusion-Printed Silver Using Modulated Photothermal Radiometry

Flexible printed electronics is a rapidly growing field with applications in conformal and flexible devices. However, the physical properties of the films created by many state-of-the-art printing methods become highly dependent on printing parameters, resulting in varying thermal properties often differing significantly from their bulk ink components. To understand the influence of the printing process, we build upon our previous work, where a noncontact optical technique, known as modulated photothermal radiometry (MPTR), was used to measure the thermal conductivity of aerosol-jet-printed thin films. In this work, we use the method to study the thermal properties of extrusion-printed silver on glass and alumina substrates. A noise-resistant data analysis fitting technique is applied using a 2-D heat transfer model. Here, the thermal conductivity measurement is validated using the Weidemann-Franz (WF) relationship from measured electrical conductivity values.

42 ENGINEERING↗

Feasibility study of common electronic equipment for shuttle sortie experiment payloads

A study was conducted to determine the feasibility of using standardized electronic equipment on the space shuttle vehicle in an effort to reduce the cost estimates. The standards for Nuclear Instrument Modules (NIM) and CAMAC electronic equipment are presented and described. It was determined that the CAMAC electronic equipment was more suitable for use with the space shuttle systems. Specific applications of the CAMAC equipment are analyzed. Illustrations of the equipment and circuit diagrams of the subsystems are provided.

Source record↗

Development of an emulation-simulation thermal control model for space station application

An improved capability for comparing various techniques for thermal management in the Space Station was developed. Current planning for the orbiting space station calls for a dual keel configuration. The thermal control system (TCS) for the space is composed of a central TCS and internal thermal control systems for the modules, as well as service facilities and attached payloads. The internal TCS may be attacted to the central TCS through a thermal bus. The central TCS is composed of a main transport system which collects waste thermal energy from each of the modules and transports it through coolant lines to the main rejection system. The waste heat loads in the modules arise from electrical and electronic equipment as well as metabolic loads in the manned modules. Several candidate technologies are being considered for acquiring the waste heat loads, for transporting the thermal energy between the acquisition and rejection systems, and for rejecting the waste heat to space. The analysis techniques described were developed for use in evaluating reliability, weights, costs, volumes, and power requirements for configurations using different candidates and different mission parameters.

Hartley, James G.↗

Apparatus for GHz rate high duty cycle pulsing and manipulation of low and medium energy DC electron beams

An ElectroMagnetic-Mechanical Pulser can generate electron pulses at rates up to 50 GHz, energies up to 1 MeV, duty cycles up to 10%, and pulse widths between 100 fs and 10 ps. A modulating Transverse Deflecting Cavity (“TDC”) imposes a transverse modulation on a continuous electron beam, which is then chopped into pulses by an adjustable Chopping Collimating Aperture. Pulse dispersion due to the modulating TDC is minimized by a suppressing section comprising a plurality of additional TDC's and/or magnetic quadrupoles. In embodiments the suppression section includes a magnetic quadrupole and a TDC followed by four additional magnetic quadrupoles. The TDC's can be single-cell or triple-cell. A fundamental frequency of at least one TDC can be tuned by literally or virtually adjusting its volume. TDC's can be filled with vacuum, air, or a dielectric or ferroelectric material. Embodiments are easily switchable between passive, continuous mode and active pulsed mode.

Baryshev, Sergey V.↗

Editorial special issue: Advancing foundational sun-induced chlorophyll fluorescence science

The first research on the possibilities offered by chlorophyll-a fluorescence to track the daily course of CO 2 assimilation by leaves dates back to the last century (Kautsky and Hirsch, 1931). In the second half of the XXth Century, the development of the field of active fluorescence, which relies mainly on the pulse amplitude modulation (PAM) fluorimetry technique, allowed the unraveling of the relationship between the yield of chlorophyll-a fluorescence and photochemistry (linear electron transport), which is modulated by a third process known as non-photochemical quenching (Genty et al., 1989). Since then, active fluorescence has been regularly used in ecophysiology, forestry, and crop sciences to understand the plant response to stress (Schreiber, 2004). Since the beginning of the 2000s, the development of portable field spectrometers allows for measuring passive sun-induced fluorescence (SIF) at strong solar or telluric absorption features, which do not rely on the use of artificial excitation light (e.g., Meroni and Colombo, 2006; Meroni et al., 2009; Perez-Priego et al., 2005). Since then, the field has rapidly evolved, and now fluorescence is measurable with automated field spectrometers in the field (Grossmann et al., 2018; Gu et al., 2019b; Rossini et al., 2010), airborne platforms (Rascher et al., 2015; Zarco-Tejada et al., 2000), and satellites (Guanter et al., 2012; Sun et al., 2018). These advances offer the potential to couple ecosystem-scale measurements of CO 2 fluxes and SIF to probe new aspects related to ecosystem structural impacts on SIF andphotosynthesis processes at different time-scales and on different ecosystems (e.g., Damm et al., 2010; Magney et al., 2019; Porcar-Castell et al., 2021). While SIF has been proven as a good proxy of gross primary productivity (GPP), mainly across large spatial and temporal gradients, a series of studies showed that different factors could confound this relationship, namely different canopy structures (e.g., Dechant et al., 2020; Migliavacca et al., 2017), stress conditions (e.g., Martini et al., 2022; Wieneke et al., 2018; Wohlfahrt et al., 2018), nutritional conditions (Cendrero-Mateo et al., 2015; Martini et al., 2019), species-specific differences (e.g., Van Wittenberghe et al., 2013) and light regimes (e.g., Liu and Liu, 2018). At the same time, the modeling of SIF developed rapidly (Gu et al., 2019a; Han et al., 2022; Han et al., 2021; van der Tol et al., 2014; van der Tol et al., 2009) and with an increasing degree of realism, offering the possibility to retrieve important vegetation parameters from remote sensing (Pacheco-Labrador et al., 2019; Verrelst et al., 2015; Verrelst et al., 2016; Zhang et al., 2014). Excellent and comprehensive reviews of the field are by (Mohammed et al., 2019; Porcar-Castell et al., 2021; Porcar-Castell et al., 2014; Sun et al., 2023a; Sun et al., 2023b). Despite the exponential increase in the number of publications in the field, significant progress is still needed. Here, this special issue aims to report foundational SIF science, including theoretical modeling and measurement-based research that is urgently needed to unleash the full potential of SIF for physiological and ecological applications at scales spanning from leaf to globe. The 14 articles collected in this special issue reported on the following specific aspects: first, technical capabilities enabling spectrally resolved SIF observations and their inter-comparability in space and time; second, theoretical developments in SIF-photosynthesis relationships to correctly interpret the signal and extract mechanistic information on vegetation structure and function; third, evaluation of the potential of SIF to track process beyond photosynthesis, such as transpiration; fourth, large scale-applications of SIF observations; and finally, upscaling fluorescence from leaf to canopy scales.

54 ENVIRONMENTAL SCIENCES↗

Modulation instability of an intense laser beam in the hot magnetized electron-positron plasma in the quasi-neutral limit

The aim of the present study is to investigate the problem of modulation instability of an intense laser beam in the hot magnetized electron-positron plasma. Propagation of the intense circularly polarized laser beam along the external magnetic field is studied using a relativistic fluid model. A nonlinear equation describing the interaction of the laser pulse with the magnetized hot pair plasma is derived based on the quasi-neutral approximation, which is valid for the hot plasma. Also, the nonlinear dispersion equation for the hot plasma is obtained. The growth rate of the instability is calculated and its dependence on temperature and external magnetic field are considered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Effect of electron-cyclotron resonance plasma heating conditions on the low-frequency modulation of the gyrotron power at the L-2M stellarator

Low-frequency modulation of the gyrotron power at the L-2M stellarator was studied at different modes of plasma confinement. The plasma was heated at the second harmonic of the electron gyrofrequency. The effect of reflection of gyrotron radiation from the region of electron-cyclotron resonance plasma heating, as well as of backscattering of gyrotron radiation from fluctuations of the plasma density, on the modulation of the gyrotron power was investigated.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Interplay Between Stereochemically Active Lone Pair Repulsions, Sigma Hole Interactions, and Delocalized Redox Processes in Topochemical Fluoride‐Ion Insertion

Topochemical insertion/extraction of cations has emerged as a generalizable strategy for modulating the crystal and electronic structure of periodic solids. In contrast, strategies for topochemical anion insertion are poorly explored and fundamental principles for designing insertion hosts to accommodate anions remain scarce. Here, we observe reversible room-temperature fluoride-ion insertion within tunnels of Sn 2 TiO 4 defined by the stereochemical expression of Sn 5 s 2 lone pairs. X-ray scattering studies of fluoride-ion-insertion-induced crystal structure modulation and X-ray absorption/emission spectroscopy probes of electronic structure along with magnetic susceptibility measurements and first-principles calculations are used to decipher design principles underpinning reversible fluoride-ion insertion and bulk diffusion. Fluoride-ion insertion is enabled by a combination of a large, polarizable tunnel, delocalized redox at Ti─O─Sn centers, inherent repulsion between the fluoride-ion and Sn 5 s 2 electron lone pairs, and the formation of dative interactions between Sn-centered σ-holes and fluoride-ions, yielding a reversible capacity of 0.5 fluoride-ions per Sn 2 TiO 4 formula unit. Our results demonstrate that the complex interplay between dative interactions and stereochemically active lone pair repulsions is critical to defining the thermodynamics and kinetics controlling fluoride-ion insertion and diffusion. As such, the design of fluoride-ion insertion hosts for anion batteries requires site-selective modification to modulate lattice—ion interactions.

36 MATERIALS SCIENCE↗

The effect of mid-latitude electron precipitation on the geoelectric field

A simple model is outlined to describe electron precipitation from the population of charged particles trapped in the earth's magnetic field; almost all of the precipitation is shown to occur in the region of the South Atlantic Anomaly. When the effect of a dawn-to-dusk electric field across the magnetosphere is included in the model, a diurnal modulation of the precipitated electron flux is predicted. Experimental evidence which supports the diurnal modulation model is described.

Sheldon, W. R.↗