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At least 127 records · Page 7

Visolis Microbial Chemical Intermediate Library Screening (CRADA Final Report)

Visolis is developing a commercial process for the bioproduction of a chemical intermediate, towards the derivative production of a portfolio of bio-based chemicals with large application potential, from drop-in commodity chemicals, to innovative specialty chemical offerings, to materials for multiple end markets and industries, which will ultimately benefit consumers and the public. Visolis already has several variants of a microbe that produce the chemical intermediate at distinct levels (i.e. high, medium, and low). They are currently pursuing transcriptomics analysis for some of these strains, towards a better understanding of the biology behind what makes certain strains perform better than others. There exist genome-scale library approaches for the microbe that could be used to screen gene disruption, overexpression, or repression candidates for perturbations to the production of the chemical intermediate. These approaches often reveal opportunities for further production improvement that are not otherwise accessible using hypothesis-driven metabolic engineering approaches. However, Visolis, while it could generate or procure such genome-scale libraries, does not have the automated strain engineering workflows required to screen thousands of variants, obtaining a production phenotype and a genotype for each. The purpose of this collaboration is to use LBNL and SNL capabilities to enable Visolis to effectively screen thousands of genome-scale library strain variants for phenotype/genotype relationships that will complement Visolis’ transcriptomic investigations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulation studies of nucleation of ferroelectric polarization reversal.

Electric field-induced reversal of spontaneous polarization is the defining characteristic of a ferroelectric material, but the process(es) and mechanism(s) associated with the initial nucleation of reverse-polarity domains are poorly understood. This report describes studies carried out using phase field modeling of LiTaO 3 , a relatively simple prototype ferroelectric material, in order to explore the effects of either mechanical deformation or optically-induced free charges on nucleation and resulting domain configuration during field-induced polarization reversal. Conditions were selected to approximate as closely as feasible those of accompanying experimental work in order to provide not only support for the experimental work but also ensure that additional experimental validation of the simulations could be carried out in the future. Phase field simulations strongly support surface mechanical damage/deformation as effective for dramatically reducing the overall coercive field (Ec) via local field enhancements. Further, optically-nucleated polarization reversal appears to occur via stabilization of latent nuclei via the charge screening effects of free charges.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Thermally assisted interlayer magnetic coupling through Ba{sub 0.05}Sr{sub 0.95}TiO{sub 3} barriers

We report on the interlayer exchange coupling across insulating barriers observed on Ni{sub 80}Fe{sub 20}/Ba{sub 0.05}Sr{sub 0.95}TiO{sub 3}/La{sub 0.66}Sr{sub 0.33}MnO{sub 3} (Py/BST{sub 0.05}/LSMO) trilayers. The coupling mechanism has been analyzed in terms of the barrier thickness, samples' substrate, and temperature. We examined the effect of MgO (MGO) and SrTiO{sub 3} (STO) (001) single-crystalline substrates on the magnetic coupling and also on the magnetic anisotropies of the samples in order to get a deeper understanding of the magnetism of the structures. We measured a weak coupling mediated by spin-dependent tunneling phenomena whose sign and strength depend on barrier thickness and substrate. An antiferromagnetic (AF) exchange prevails for most of the samples and smoothly increases with the barrier thicknesses as a consequence of the screening effects of the BST{sub 0.05}. The coupling monotonically increases with temperature in all the samples and this behavior is attributed to thermally assisted mechanisms. The magnetic anisotropy of both magnetic components has a cubic symmetry that in the case of permalloy is added to a small uniaxial component.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Anharmonic and screening corrections to the melting of a two-dimensional charged colloidal crystal

The Kosterlitz-Thouless-Halperin-Nelson-Young theory of melting is applied to a two-dimensional charged colloidal crystal. The renormalization of elastic constants due to anharmonic and dislocation pair-screening effects is calculated. For colloidal spheres ('polyballs') suspended in a thin film of water confined between two glass plates whose surfaces are highly charged, as in recent experimental configurations, the corrections to the harmonic results simply require an altered effective polyball charge to reproduce virtually the identical melting curve of the harmonic approximation (which agrees well with experiment). The effect on the melting curve of added salt is also calculated; the corresponding experiments have yet to be performed. For a film between uncharged surfaces the anharmonic correction again softens the lattice significantly. Dislocation pair screening causes an additional but minor reduction of the elastic constants. Neither correction eliminates a nonmelting behavior characteristic of the two-dimensional screened Coulomb system in this configuration.

Chang, Enson↗

Carrier Lifetime Control Through the Quantum Confined Stark Effect

This study explores how the quantum confined Stark effect (QCSE) influences minority carrier lifetimes in III-N quantum wells (QWs) by varying the well width. It is found that increasing QW width from zero (bulk material) increases radiative lifetime due to charge separation until charge screening effects reduce and rectify the QCSE for large well widths.

Loveless, James Terrell [Sandia National Laborator↗

Magnetospheric modulation effects on solar cosmic rays from simultaneous OGO 1 and 3 ion chamber data in 1968 and 1969

Simultaneous observations by identical ionization chambers aboard the satellites OGO-1 and OGO-3 are utilized to investigate spatial variations in particle intensity near and inside the magnetosphere during the solar cosmic ray events of September 1966. Cross-correlation of the absolute proton flux computed from the chamber rate during three solar particle events shows good agreement with the measurements by the IMP-F Solar Proton Monitor during the same events. The chamber has a dynamic range of over six orders of magnitude. Before launch it was calibrated in the laboratory with radiation dosages in the range 1 R/hr-6000 R/hr. The OGO-1 and OGO-3 chambers, which were normalized in the laboratory prior to the launch, are found to maintain their normalization within approximately equal to 1 per cent during their flight. The high sensitivity and absolute inter-comparability of the instruments allow small intensity differences to be detected and it is established that the observed differences can be explained by a magnetospheric screening effect when an anisotropic beam of particles is present in space. Evidence is presented to show that the screening is at times complete for a duration of as much as 110 min in the tail of the magnetosphere so that during this period the solar cosmic rays (E approximately equal to 15 MeV) have virtually no access to that region of the magnetosphere. Small intensity fluctuations of a temporal nature observed and found to be subjected to a damping effect inside the magnetosphere.

Hofmann, D. J.↗

Finding Horndeski theories with Einstein gravity limits

The Horndeski action is the most general scalar-tensor theory with at most second-order derivatives in the equations of motion, thus evading Ostrogradsky instabilities and making it of interest when modifying gravity at large scales. To pass local tests of gravity, these modifications predominantly rely on nonlinear screening mechanisms that recover Einstein's Theory of General Relativity in regions of high density. We derive a set of conditions on the four free functions of the Horndeski action that examine whether a specific model embedded in the action possesses an Einstein gravity limit or not. For this purpose, we develop a new and surprisingly simple scaling method that identifies dominant terms in the equations of motion by considering formal limits of the couplings that enter through the new terms in the modified action. This enables us to find regimes where nonlinear terms dominate and Einstein's field equations are recovered to leading order. Together with an efficient approximation of the scalar field profile, one can then further evaluate whether these limits can be attributed to a genuine screening effect. For illustration, we apply the analysis to both a cubic galileon and a chameleon model as well as to Brans-Dicke theory. Finally, we emphasise that the scaling method also provides a natural approach for performing post-Newtonian expansions in screened regimes.

79 ASTRONOMY AND ASTROPHYSICS↗

Doubly excited P-wave resonance states of H{sup −} in Debye plasmas

We investigate the doubly excited P-wave resonance states of H{sup −} system in Debye plasmas modeled by static screened Coulomb potentials. The screening effects of the plasma environment on resonance parameters (energy and width) are investigated by employing the complex-scaling method with Hylleraas-type wave functions for both the shape and Feshbach resonances associated with the H(N = 2 to 6) thresholds. Under the screening conditions, the H(N) threshold states are no longer l degenerate, and all the H{sup −} resonance energy levels are shifted away from their unscreened values toward the continuum. The influence of Debye plasmas on resonance widths has also been investigated. The shape resonance widths are broadened with increasing plasma screening strength, whereas the Feshbach resonance widths would generally decrease. Our results associated with the H(N = 2) and H(N = 3) thresholds are compared with others in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Sensitivity to low-mass WIMPs with an improved liquid argon ionization response model within the DarkSide program

Dark matter detection experiments using liquid argon rely on a precise characterization of the ionization response to nuclear recoils, especially in the keV energy range relevant for light dark matter interactions. In this work, we present a comprehensive analysis that combines new measurements from the ReD setup, part of the DarkSide experimental program, with calibration data from DarkSide-50, as well as results from the ARIS and SCENE experiments. These combined datasets enable improved constraints on atomic screening effects in the modeling of the ionization response of liquid argon to nuclear recoils. The analysis is performed within the Thomas-Imel recombination framework adopted in previous DarkSide studies, and is here further constrained by the inclusion of ReD data, which allow the screening function to be determined from calibration measurements. By including the updated ionization model into the DarkSide-50 analysis framework, we obtain stronger exclusion limits on low-mass weakly interacting massive particle (WIMP) interactions, setting new world-leading constraints in the 1 – 3 GeV / c 2 WIMP mass range. Finally, we recast the sensitivity projections for the upcoming DarkSide-20k detector, demonstrating a significantly enhanced discovery potential for low-mass dark matter candidates.

Acerbi, F. [Fond. Bruno Kessler, Trento]↗

Electrostatic interaction of macroparticles in a plasma in the strong screening regime

We have studied the electrostatic interaction of spherical particles in an equilibrium plasma or an electrolyte in the moderate and strong screening regimes when the macroparticle size is comparable with or much larger than the Debye screening radius. We have developed an approximate theory of the electrostatic interaction of macroparticles in the case of constant potentials of their surfaces in the weak or moderate screening regimes. In this theory, the charges of macroparticles with a fixed spacing between them are determined using vacuum capacitive coefficients, which are corrected taking into account the plasma screening effects. The force of interaction with the resultant charges is calculated based on the solution of the problem of interaction in a homogeneous dielectric (vacuum) and is multiplied by the plasma factor. We have also obtained an approximate solution to the problem in the strong screening regime. Comparison with the exact solution has demonstrated high accuracy of the proposed methods of calculation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Representing local atomic environment using descriptors based on local correlations

Statistical learning of material properties is an emerging topic of research and has been tremendously successful in areas such as representing complex energy landscapes as well as in technologically relevant areas, like identification of better catalysts and electronic materials. However, analysis of large data sets to efficiently learn characteristic features of a complex energy landscape, for example, depends on the ability of descriptors to effectively screen different local atomic environments. Thus, discovering appropriate descriptors of bulk or defect properties and the functional dependence of such properties on these descriptors remains a difficult and tedious process. To this end, we develop here a framework to generate descriptors based on many-body correlations that can effectively capture intrinsic geometric features of the local environment of an atom. These descriptors are based on the spectrum of two-body, three-body, four-body, and higher order correlations between an atom and its neighbors and are evaluated by calculating the corresponding two-body, three-body, and four-body overlap integrals. They are invariant to global translation, global rotation, reflection, and permutations of atomic indices. By systematically testing the ability to capture the local atomic environment, it is shown that the local correlation descriptors are able to successfully reconstruct structures containing 10-25 atoms which was previously not possible.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Suppression of Random Dopant-Induced Threshold Voltage Fluctuations in Sub-0.1-(micron)meter MOSFET's with Epitaxial and (delta)-Doped Channels

A detailed three-dimensional (3-D) statistical 'atomistic' simulation study of fluctuation-resistant sub-0.1-(micron)meter MOSFET architectures with epitaxial channels and delta doping is presented. The need for enhancing the fluctuation resistance of the sub-0.1-(micron)meter generation transistors is highlighted by presenting summarized results from atomistic simulations of a wide range of conventional devices with uniformly doped channel. According to our atomistic results, the doping concentration dependence of the random dopant-induced threshold voltage fluctuations in conventional devices is stronger than the analytically predicted fourth-root dependence. As a result of this, the scaling of such devices will be restricted by the "intrinsic" random dopant-induced fluctuations earlier than anticipated. Our atomistic simulations confirm that the introduction of a thin epitaxial layer in the MOSFET's channel can efficiently suppress the random dopant-induced threshold voltage fluctuations in sub-0.1-(micron)meter devices. For the first time, we observe an "anomalous" reduction in the threshold voltage fluctuations with an increase in the doping concentration behind the epitaxial channel, which we attribute to screening effects. Also, for the first time we study the effect of a delta-doping, positioned behind the epitaxial layer, on the intrinsic threshold voltage fluctuations. Above a certain thickness of epitaxial layer, we observe a pronounced anomalous decrease in the threshold voltage fluctuation with the increase of the delta doping. This phenomenon, which is also associated with screening, enhances the importance of the delta doping in the design of properly scaled fluctuation-resistant sub-0.1-(micron)meter MOSFET's. Index Terms-Doping, fluctuations, MOSFET, semiconductor device simulation, silicon devices, threshold.

Asenov, Asen↗

Temperature screening and cross-field impurity accumulation from a thermodynamic perspective

In a variety of different systems, high-Z ion species show a marked tendency to accumulate in regions of high plasma density. It has previously been suggested that the apparent universality of this behavior could be explained thermodynamically, in terms of the maximum-entropy state attainable when the system must obey an ambipolarity condition. Furthermore, the previous treatment did not allow for the possibility of temperature gradients. Here, tools from non-equilibrium (Onsager) thermodynamics are used to show that ambipolarity continues to play a key role in producing this behavior in the presence of temperature gradients, and to recover well-known temperature screening effects that appear in these cases.

79 ASTRONOMY AND ASTROPHYSICS↗

Simulation of Stark-broadened Hydrogen Balmer-line Shapes for DA White Dwarf Synthetic Spectra

Abstract White dwarfs (WDs) are useful across a wide range of astrophysical contexts. The appropriate interpretation of their spectra relies on the accuracy of WD atmosphere models. One essential ingredient of atmosphere models is the theory used for the broadening of spectral lines. To date, the models have relied on Vidal et al., known as the unified theory of line broadening (VCS). There have since been advancements in the theory; however, the calculations used in model atmosphere codes have only received minor updates. Meanwhile, advances in instrumentation and data have uncovered indications of inaccuracies: spectroscopic temperatures are roughly 10% higher and spectroscopic masses are roughly 0.1 M ⊙ higher than their photometric counterparts. The evidence suggests that VCS-based treatments of line profiles may be at least partly responsible. Gomez et al. developed a simulation-based line-profile code Xenomorph using an improved theoretical treatment that can be used to inform questions around the discrepancy. However, the code required revisions to sufficiently decrease noise for use in model spectra and to make it computationally tractable and physically realistic. In particular, we investigate three additional physical effects that are not captured in the VCS calculations: ion dynamics, higher-order multipole expansion, and an expanded basis set. We also implement a simulation-based approach to occupation probability. The present study limits the scope to the first three hydrogen Balmer transitions (H α , H β , and H γ ). We find that screening effects and occupation probability have the largest effects on the line shapes and will likely have important consequences in stellar synthetic spectra.

79 ASTRONOMY AND ASTROPHYSICS↗

Screening of Coulombic Interactions To Achieve a Higher Power Factor in Conjugated Polymers

Thermoelectric properties of conducting polymers typically suffer from molecular chain disordering, as charge transport is predominantly controlled by morphology. This is especially more problematic when counterions are introduced to tune the carrier concentration for optimal thermoelectric performance, which disturbs the morphology further. Here, in this work, we introduce a new avenue for enhancing thermoelectric properties without needing to regulate the morphology, namely, by controlling the coulombic interaction between polarons and counterions. We perform in situ de-doping thermoelectric experiments over 3 orders of magnitude change in electrical conductivity of three distinct thermoelectric polymers, namely, poly(3-hexylthiophene-2,5-diyl) (P3HT), poly[2,5-bis(3-dodecylthiophen-2-yl)thieno[3,2-b]thiophene] (PBTTT-C 12 ), and poly[2,5-(2-octyldodecyl)-3,6-diketopyrrolopyrrole-alt-5,5-(2,5-di(thien-2-yl)thieno[3,2-b]thiophene)] (OD-PDPP2T-TT) conjugated polymers, followed by grazing-incidence wide-angle X-ray scattering (GIWAXS) to study their respective morphologies. We demonstrate a 9-fold enhancement in the thermoelectric power factor in OD-PDPP2T-TT compared to PBTTT-C 12 and link it to the coulombic screening of charge carriers, including in the optimally doped regime. We support this hypothesis using Boltzmann transport equations and show that, in both P3HT and PBTTT-C 12 , as the polymer is doped, impurity scattering remains the dominant scattering mechanism, while in OD-PDPP2T-TT, the scattering mechanism changes from impurity to acoustic phonon limited, resulting in more effective screening of ionized counterions. Our results provide an additional knob to enhance the fundamental understanding of thermoelectric physics of conducting polymers and provide a pathway to achieve higher performance in the field of organic thermoelectrics.

36 MATERIALS SCIENCE↗

Dynamic high energy density plasma environments at the National Ignition Facility for nuclear science research

We present the generation of dynamic high energy density plasmas in the pico- to nano-second time domain at high-energy laser facilities affords unprecedented nuclear science research possibilities. At the National Ignition Facility (NIF), the primary goal of inertial confinement fusion research has led to the synergistic development of a unique high brightness neutron source, sophisticated nuclear diagnostic instrumentation, and versatile experimental platforms. These novel experimental capabilities provide a new path to investigate nuclear processes and structural effects in the time, mass and energy density domains relevant to astrophysical phenomena in a unique terrestrial environment. Some immediate applications include neutron capture cross-section evaluation, fission fragment production, and ion energy loss measurement in electron-degenerate plasmas. More generally, the NIF conditions provide a singular environment to investigate the interplay of atomic and nuclear processes such as plasma screening effects upon thermonuclear reactivity. Lastly, achieving enhanced understanding of many of these effects will also significantly advance fusion energy research and challenge existing theoretical models.

42 ENGINEERING↗

Identification of nuclear effects in neutrino-carbon interactions at low three-momentum transfer

Two different nuclear-medium effects are isolated using a low three-momentum transfer subsample of neutrino-carbon scattering data from the MINERvA neutrino experiment. The observed hadronic energy in charged-current νμ interactions is combined with muon kinematics to permit separation of the quasielastic and Δ(1232) resonance processes. First, we observe a small cross section at very low energy transfer that matches the expected screening effect of long-range nucleon correlations. Second, additions to the event rate in the kinematic region between the quasielastic and Δ resonance processes are needed to describe the data. The data in this kinematic region also have an enhanced population of multiproton final states. Contributions predicted for scattering from a nucleon pair have both properties; the model tested in this analysis is a significant improvement but does not fully describe the data. We present the results as a double-differential cross section to enable further investigation of nuclear models. Furthermore, improved description of the effects of the nuclear environment are required by current and future neutrino oscillation experiments.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Role of Coulomb interaction in the phase formation of fcc Ce: Correlation matrix renormalization theory

The effect of electronic Coulomb interaction on the phase formation of fcc Ce lattice is investigated by full ab initio calculations without adjustable Coulomb U and J parameters using the Gutzwiller wavefunction-based correlation matrix renormalization theory (CMRT). Its total energy and pressure as a function of volume agree reasonably well with existing DFT+Gutzwiller calculations and experiments, indicating correct capture of electronic correlation and screening effects within the CMRT formalism. Here, a stable phase is found in line with the experimental α-Ce phase, and a lurking phase is identified supposedly linked with the experimental γ-Ce phase. A criterion based on the local 4f electron charge fluctuation is introduced to confirm the distinct electronic correlation natures of both phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗