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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

TOFHunter—unlocking rapid untargeted screening of inductively coupled plasma–time-of-flight–mass spectrometry data

This study provides an overview of a newly developed open source program written in Python, TOFHunter, which permits the rapid and untargeted screening of inductively coupled plasma (ICP)-time-of-flight (TOF)-mass spectrometry (MS) datasets. ICP-TOF-MS is an analytical tool capable of providing quasi simultaneous detection of all nuclides from Li to Pu. This capability has triggered an increase in studies investigating single-particle analysis in which the TOF-MS provides correlated elemental/isotopic signatures on a particle basis in time. Similarly, laser ablation mapping has seen rapid growth owing to ICP-TOF-MS's capacity to handle fast washout times (<10 ms) while providing a broad nuclide coverage. The caveat to this broad mass coverage and high time resolution comes in the form of large, overwhelming datasets. With datasets typically on the scale of gigabytes, it is easy for a user to only focus on very targeted analytes; however, this focus diminishes the opportunity offered by the TOF-MS detector. TOFHunter applies chemometric methods, principal component analysis (PCA), and interesting features finder (IFF) on ICP-TOF-MS data, allowing for investigation of correlations, major and minor variance sources, and sample screening. The unique spectra identified by the (IFF) are used to generate a list of mass peaks, which are then matched with both nuclides and potential interferences before being exported for the user to investigate. Several case studies are discussed herein, demonstrating TOFHunter's ability to screen aqueous injections, single-particle/single-cell analysis, and probe laser ablation mapping files for unique regions of interest.

47 OTHER INSTRUMENTATION↗
DOE OSTI2011

Oscillatory quantum screening effects on the positronium (Ps) formation in quantum plasmas

The oscillatory quantum screening effects on the positronium formation by the positron are investigated in quantum plasmas. It is found that the oscillatory screening effects suppress the positronium formation radius as well as the positronium formation cross section. It is also found that the positronium formation radius decreases with increasing quantum wave number. It is found that the peak position of the differential cross section is receded from the projectile with decreasing quantum wave number. In addition, the oscillatory screening effects on the positronium formation cross section are found to be decreased with an increase of the collision energy.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Influence of the renormalization plasma screening on the electron-atom collision in partially ionized plasmas

The renormalization plasma screening effects on the elastic electron-atom collision are investigated in partially ionized dense hydrogen plasmas using the eikonal method. It is found that the renormalization plasma screening suppresses the eikonal phase shift and cross section for the elastic electron-atom collision in partially ionized plasmas. It is also found that the renormalization plasma screening effect on the elastic electron-atom collision process increases with an increasing impact parameter. In addition, it is found that the maximum position of the differential cross section is receded from the center of the atom with an increase of the Debye length.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Impact of screening of resonant magnetic perturbations in three dimensional edge plasma transport simulations for DIII-D

The impact of resonant magnetic perturbations (RMPs) on the plasma edge can be analyzed in detail by three dimensional computer simulations, which take the underlying magnetic field structure as input. Previously, the 'vacuum approximation' has been used to calculate the magnetic field structure although plasma response effects may result in a screening (or even an amplification) of the external perturbations. Simulation results for an ITER similar shape plasma at the DIII-D tokamak are presented for the full vacuum perturbation field and an ad hoc screening case in comparison to the unperturbed configuration. It is shown that the RMP induced helical patterns in the plasma edge and on the divertor target shrink once screening is taken into account. However, a flat temperature profile is still found in the 'open field line domain' inside the separatrix, while the 'density pump out effect' found in the vacuum RMP case is considerably weakened.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

First-principles thermodynamic screening approach to photo-catalytic water splitting with co-catalysts

We adapt the computational hydrogen electrode approach to explicitly account for photo-generated charges and use it to computationally screen for viable catalyst/co-catalyst combinations for photo-catalytic water splitting. The hole energy necessary to thermodynamically drive the reaction is employed as descriptor for the screening process. Using this protocol and hybrid-level density-functional theory, we show that water oxidation on bare TiO{sub 2} surfaces is thermodynamically more complex than previously thought. This motivates a screening for suitable co-catalysts for this half-reaction, which we carry out for Au particles down to the non-scalable size regime. We find that almost all small Au clusters studied are better suited for water photo-oxidation than an extended Au(111) surface or bare TiO{sub 2} facets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Positron scattering from hydrogen atom with screened Coulomb potentials

Elastic positron-hydrogen collisions with screened Coulomb potentials have been investigated using a second-order distorted wave Born approximation in the momentum space. Two types of potentials have been considered, namely, static screened Coulomb potential and exponential cosine-screened Coulomb potential. Using a simple variationally determined hydrogenic wave function it has been possible to obtain the scattering amplitude in a closed form. A detailed study has been made on the differential and total cross sections in the energy range 20–300 eV.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Experimental observation of the plasma potential with the screening temperature

An experimental investigation of the Boltzmann relation in the plasma bulk region and the presheath region was performed at low pressure inductively coupled plasma with bi-Maxwellian distribution. The spatial profiles of the electron energy distribution function (EEDF) were measured from the discharge center to the plasma boundary with an ion mean free path scale. The screening temperature was derived from the Einstein relation and the bi-Maxwellian EEDFs, and it has the same expression as the electron temperature in the ion directed velocity to the sheath edge in plasmas with the bi-Maxwellian EEDFs. Radial variations of the ambipolar potential and the presheath potential were calculated with the screening temperature and compared with the obtained value from the spatially measured EEDFs. It was shown that the ambipolar potential and the presheath potential are governed by the screening temperature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Magnetic dipolar and quadrupolar transitions in two-electron atoms under exponential-cosine-screened Coulomb potential

A detailed investigation of the magnetic dipolar and quadrupolar excitation energies and transition probabilities of helium isoelectronic He, Be{sup 2+}, C{sup 4+}, and O{sup 6+} have been performed under exponential cosine screened Coulomb potential generated in a plasma environment. The low-lying excited states 1s{sup 2}:{sup 1}S{sup e} → 1sns:{sup 3}S{sup e}{sub 0}, and 1snp:{sup 3}P{sup o}{sub 2} (n = 2, 3, 4, and 5) are considered. The variational time-dependent coupled Hartree-Fock scheme has been used. The effect of the confinement produced by the potential on the structural properties is investigated for increasing coupling strength of the plasma. It is noted that there is a gradual destabilization of the energy of the system with the reduction of the ionization potential and the number of excited states. The effect of the screening enhancement on the excitation energies and transition probabilities has also been investigated and the results compared with those available for the free systems and under the simple screened Coulomb potential.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Influence of screening on longitudinal-optical phonon scattering in quantum cascade lasers

We theoretically investigate the influence of screening on electron-longitudinal optical phonon scattering in quantum cascade lasers. By employing ensemble Monte Carlo simulations, an advanced screening model based on the random-phase approximation is compared to the more elementary Thomas-Fermi and Debye models. For mid-infrared structures, and to a lesser extent also for terahertz designs, the inclusion of screening is shown to affect the simulated current and optical output power. Furthermore, it is demonstrated that by using the electron temperature rather than the lattice temperature, the Debye model can be significantly improved.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Post-Hartree-Fock studies of the He/Mg(0001) interaction: Anti-corrugation, screening, and pairwise additivity

The adsorption of noble gases on metallic surfaces represents a paradigmatic case of van-der-Waals (vdW) interaction due to the role of screening effects on the corrugation of the interaction potential [J. L. F. Da Silva et al., Phys. Rev. Lett. 90, 066104 (2003)]. The extremely small adsorption energy of He atoms on the Mg(0001) surface (below 3 meV) and the delocalized nature and mobility of the surface electrons make the He/Mg(0001) system particularly challenging, even for state-of-the-art vdW-corrected density functional-based (vdW-DFT) approaches [M. P. de Lara-Castells et al., J. Chem. Phys. 143, 194701 (2015)]. In this work, we meet this challenge by applying two different procedures. First, the dispersion-corrected second-order Möller-Plesset perturbation theory (MP2C) approach is adopted, using bare metal clusters of increasing size. Second, the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)] is applied at coupled cluster singles and doubles and perturbative triples level, using embedded cluster models of the metal surface. Both approaches provide clear evidences of the anti-corrugation of the interaction potential: the He atom prefers on-top sites, instead of the expected hollow sites. This is interpreted as a signature of the screening of the He atom by the metal for the on-top configuration. The strong screening in the metal is clearly reflected in the relative contribution of successively deeper surface layers to the main dispersion contribution. Aimed to assist future dynamical simulations, a pairwise potential model for the He/surface interaction as a sum of effective He–Mg pair potentials is also presented, as an improvement of the approximation using isolated He–Mg pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Nitride Layer Screening as Carrier-Selective Contacts for Silicon Heterojunction Solar Cells

A three-architecture method for screening new materials' viability as carrier-selective contacts for silicon solar cells is presented. Test-structure solar cells were fabricated with a standard silicon heterojunction contact for the front side, and one of three treatments on the back: bare silicon, intrinsic amorphous silicon (i-aSi:H), or n-type amorphous silicon on an i-aSi:H passivation layer. Then, the candidate contact material of interest was deposited on the back of each test structure and the cells were finished with evaporated Al. By analysing the current-voltage characteristics of each type of architecture, the carrier selectivity and surface passivation quality of novel contact materials or material stacks can be rapidly screened. To demonstrate the utility of this method, we present a preliminary investigation of nitride compounds as electron-selective contacts in silicon solar cells, in particular zinc tin nitride (ZnSnN2), which is naturally n-type and has favourable band alignments with c-Si. ZnSnN2 was deposited by reactive sputtering as an electron contact on each test structure. No passivation was observed, but decent electron-selectivity was observed when in direct contact with the silicon wafer. When combined with intrinsic amorphous silicon, poor performances were obtained with poor selectivity and the occurrence of an S-shape, likely due to insufficient selectivity of the ZTN. Similar results were obtained for 2 nm and 20 nm thick layers, indicating selectivity did not result from the Al over-layer, but was in fact due to the ZTN itself. Overall, this work shows the three-architecture screening method is a useful tool for assessing novel contact materials for silicon heterojunction solar cells.

14 SOLAR ENERGY↗
DOE OSTI2018

Reactor design and integration with product detection to accelerate screening of electrocatalysts for carbon dioxide reduction

Identifying new catalyst materials for complex reactions such as the electrochemical reduction of CO 2 poses substantial instrumentation challenges due to the need to integrate reactor control with electrochemical and analytical instrumentation. Performing accelerated screening to enable exploration of a broad span of catalyst materials poses additional challenges due to the long time scales associated with accumulation of reaction products and the detection of the reaction products with traditional separation-based analytical methods. The catalyst screening techniques that have been reported for combinatorial studies of (photo)electrocatalysts do not meet the needs of CO 2 reduction catalyst research, prompting our development of a new electrochemical cell design and its integration to gas and liquid chromatography instruments. To enable rapid chromatography measurements while maintaining sensitivity to minor products, the electrochemical cell features low electrolyte and head space volumes compared to the catalyst surface area. Additionally, the cell is operated as a batch reactor with electrolyte recirculation to rapidly concentrate reaction products, which serves the present needs for rapidly detecting minor products and has additional implications for enabling product separations in industrial CO 2 electrolysis systems. To maintain near-saturation of CO 2 in aqueous electrolytes, we employ electrolyte nebulization through a CO 2 -rich headspace, achieving similar gas-liquid equilibration as vigorous CO 2 bubbling but without gas flow. The instrument is demonstrated with a series of electrochemical experiments on an Au-Pd combinatorial library, revealing non-monotonic variations in product distribution with respect to catalyst composition. The highly integrated analytical electrochemistry system is engineered to enable automation for rapid catalyst screening as well as deployment for a broad range of electrochemical reactions where product distribution is critical to the assessment of catalyst performance.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Interference of electrical double layers: Confinement effects on structure, dynamics, and screening of ionic liquids

Ionic liquids are widely used as electrolytes in electronic devices in which they are subject to nanoconfinement within nanopores or nanofilms. Because the intrinsic width of an electrical double layer is on the order of several nanometers, nanoconfinement is expected to fundamentally alter the double layer properties. Furthermore, in confined systems, a large portion of the ions are interfacial, e.g., at the electrode interface, leading to significant deviations of electrostatic screening and ion dynamics as compared to bulk properties. In this article, we systematically investigate the interference between electrical double layers for nanoconfined ionic liquids and the resulting influence on the structure, dynamics, and screening behavior. We perform molecular dynamics simulations for the ionic liquids [BMIm + ][BF$^-_4$] and [BMIm + ][PF$^-_6$] confined between two flat electrodes at systematic separation distances between 1.5 nm and 4.5 nm for both conducting and insulating boundary conditions. We find that while ion dynamics is expectedly slower than in the bulk (by ~2 orders of magnitude), there is an unexpected non-linear trend with the confinement length that leads to a local maximum in dynamic rates at ~3.5–4.5 nm confinement. We show that this nonlinear trend is due to the ion correlation that arises from the interference between opposite double layers. We further evaluate confinement effects on the ion structure and capacitance and investigate the influence of electronic polarization of the ionic liquid on the resulting properties. This systematic evaluation of the connection between electrostatic screening and structure and dynamics of ionic liquids in confined systems is important for the fundamental understanding of electrochemical supercapacitors.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Machine learning to accelerate screening for Marcus reorganization energies

Understanding and predicting the charge transport properties of π-conjugated materials is an important challenge for designing new organic electronic devices, such as solar cells, plastic transistors, light-emitting devices, and chemical sensors. A key component of the hopping mechanism of charge transfer in these materials is the Marcus reorganization energy which serves as an activation barrier to hole or electron transfer. While modern density functional methods have proven to accurately predict trends in intramolecular reorganization energy, such calculations are computationally expensive. In this work, we outline active machine learning methods to predict computed intramolecular reorganization energies of a wide range of polythiophenes and their use toward screening new compounds with low internal reorganization energies. Our models have an overall root mean square error (RMSE) of ±0.113 eV, but a much smaller RMSE of only ±0.036 eV on the new screening set. Since the larger error derives from high-reorganization energy compounds, the new method is highly effective to screen for compounds with potentially efficient charge transport parameters.

14 SOLAR ENERGY↗
DOE OSTI2012

THE INTERPRETATION OF ROTATION MEASURES IN THE PRESENCE OF INHOMOGENEOUS FOREGROUND SCREENS

We analyze the redshift evolution of the rotation measure (RM) in the Taylor et al. data set, based on NVSS radio data at 21 cm, and compare with results from our previous work based on RMs determined at lower wavelengths, e.g., 6 cm. We find that, in spite of the same analysis, Taylor et al.'s data set produces neither an increase of the RM dispersion with redshift nor the correlation of RM strength with Mg II absorption lines that we found previously. We develop a simple model to understand this discrepancy. The model assumes that the Faraday rotators, namely the QSO's host galaxy and the intervening Mg II host galaxies along the line of sight, contain partially inhomogeneous RM screens. We find that this leads to an increasing depolarization toward longer wavelengths and to wavelength-dependent RM values. In particular, due to cosmological redshift, observations at fixed wavelength of sources at different redshift are affected differently by depolarization and are sensitive to different Faraday active components. For example, at 21 cm the polarized signal is averaged out by inhomogeneous Faraday screens and the measured RM mostly reflects the Milky Way contributions for low-redshift QSOs whereas polarization is relatively unaffected for high-redshift QSOs. Similar effects are produced by intervening galaxies acting as inhomogeneous screens. Finally, we assess the performance of RM synthesis on our synthetic models and conclude that the study of magnetic fields in galaxies as a function of cosmic time will benefit considerably from the application of such a technique, provided there is sufficient instrumental bandwidth. For this purpose, high-frequency channels appear preferable but not strictly necessary.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Investigating color screening in proton-nucleus collisions with complex potentials*

Abstract Color screening and parton inelastic scattering modify the heavy-quark antiquark potential in mediums consisting of particles from quantum chromodynamics (QCD), leading to the suppression of quarkonium production in relativistic heavy-ion collisions. Owing to the small charm/anti-charm ( ) pair production number in proton-nucleus ( pA ) collisions, the correlation between different pairs is negligible, which makes the Schrödinger equation viable for tracking the evolution of only one pair. We employ the time-dependent Schrödinger equation with an in-medium potential to study the evolution of charmonium wave functions in a hydrodynamic-like QCD medium produced in pA collisions. We explore different parametrizations of real and imaginary parts of the potential and calculate the nuclear modification factors ( ) of and in TeV energy p -Pb collisions at the Large Hadron Collider (LHC). Comparing strong and weak screening scenarios with experimental data in this approach, we arrive at the conclusion that color screening is weak at temperatures close to the deconfined phase transition. Moreover, the imaginary part of the potential is crucial in describing the experimental data, which is consistent with widely studied semi-classical approaches, where dissociation rates are essential.

Physics↗
DOE OSTI2022

Zonal flow screening in negative triangularity tokamaks

Here, this paper presents a comparative study of zonal flow screening in positive and negative triangularity tokamaks. Neoclassical screening sets the strength of zonal flow shear for fixed drive and damping. Orbit calculations show that the radial excursions of trapped particles are reduced in negative triangularity tokamaks, as compared to positive triangularity. Yet surprisingly, the neoclassical dielectric susceptibility actually increases with decreasing triangularity, such that the susceptibility is higher for negative triangularity than for positive triangularity. This is because the reduction in neoclassical polarization by shrinking the banana width is offset by the increase in neoclassical polarization by the enhancement of trapped fraction for negative triangularity. As a result, the zonal flow screening length is actually enhanced for negative triangularity, as compared to positive triangularity. Hence, the zonal flow residual is smaller for negative triangularity than for positive triangularity. Results from gyrokinetic simulations support the analytic calculations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Effect of environmental screening and strain on optoelectronic properties of two-dimensional quantum defects

Point defects in hexagonal boron nitride (hBN) are promising candidates as single-photon emitters (SPEs) in nanophotonics and quantum information applications. The precise control of SPEs requires in-depth understanding of their optoelectronic properties. However, how the surrounding environment of host materials, including the number of layers, substrates, and strain, influences SPEs has not been fully understood. Here, in this work, we study the dielectric screening effect due to the number of layers and substrates, and the strain effect on the optical properties of carbon dimer and nitrogen vacancy defects in hBN from first-principles many-body perturbation theory. We report that environmental screening causes a lowering of the quasiparticle gap and exciton binding energy, leading to nearly constant optical excitation energy and exciton radiative lifetime. We explain the results with an analytical model starting from the Bethe–Salpeter equation Hamiltonian with Wannier basis. We also show that optical properties of quantum defects are largely tunable by strain with highly anisotropic response, in good agreement with experimental measurements. Our work clarifies the effect of environmental screening and strain on optoelectronic properties of quantum defects in two-dimensional insulators, facilitating future applications of SPEs and spin qubits in low-dimensional systems.

36 MATERIALS SCIENCE↗