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All sources NASA NTRS DOE OSTI

DOE OSTI2021

FG nucleoporins feature unique patterns that distinguish them from other IDPs

FG nucleoporins (FG Nups) are intrinsically disordered proteins and are the putative regulators of nucleocytoplasmic transport. They allow fast, yet selective, transport of molecules through the nuclear pore complex, but the underlying mechanism of nucleocytoplasmic transport is not yet fully discovered. As a result, FG Nups have been the subject of extensive research in the past two decades. Although most studies have been focused on analyzing the conformation and function of FG Nups from a biophysical standpoint, some recent studies have investigated the sequence-function relationship of FG Nups, with a few investigating amino acid sequences of a large number of FG Nups to understand common characteristics that might enable their function. Previously, we identified an evolutionarily conserved feature in FG Nup sequences, which are extended subsequences with low charge density, containing only positive charges, and located toward the N-terminus of FG Nups. We named these patterns longest positive like charge regions (lpLCRs). These patterns are specific to positively charged residues, and negatively charged residues do not demonstrate such a pattern. In this study, we compare FG Nups with other disordered proteins obtained from the DisProt and UniProt database in terms of presence of lpLCRs. Our results show that the lpLCRs are virtually exclusive to FG Nups and are not observed in other disordered proteins. Also, lpLCRs are what differentiate FG Nups from DisProt proteins in terms of charge distribution, meaning that excluding lpLCRs from the sequences of FG Nups make them similar to DisProt proteins in terms of charge distribution. We also previously showed the biophysical effect of lpLCRs in conformation of FG Nups. The results of this study are in line with our previous findings and imply that lpLCRs are virtually exclusive and functionally significant characteristics of FG Nups and nucleocytoplasmic transport.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2021

Electromagnetic Transient Simulation Algorithms for Evaluation of Large-Scale Extreme Fast Charging Systems (Distribution Grid Models)

The distribution and transmission grids are observing an increased penetration of power electronics in loads and generations. For example, there is increasing interest in integrating in extreme fast charging (XFC) systems for fast charging of electrical vehicles. As these systems are integrated, developing high-fidelity electromagnetic transient model of XFC systems in distribution grids and evaluating their interactions with the power grid would be of significant interest. This model will be utilized for design of XFC systems, to identify upgrades in distribution and/or transmission grids, for planning purposes by transmission planners or operators or owners, among others. It can also be utilized in operations for improved reliable performance of the grid and/or XFC station. The challenge with simulating these models is the high computational complexity introduced by the large number of states present in the system and the time-step needed to simulate the system. In this paper, advanced simulations algorithms are applied to reduce the computational complexity of simulating large-scale XFC systems. The algorithms include numerical stiffness-based segregation, time constant-based segregation, clustering and aggregation on differential algebraic equations (DAEs), and multi-order integration approaches. While the first three algorithms split the matrix that needs to be inverted from a large matrix to much smaller matrices, the final algorithm reduces the computational burden of applying higher-order integration approaches in the complete system. The comparison made in the previous sentence is with respect to use of homogeneous integration approaches used in conventional electromagnetic transient simulators like power systems computer aided design (PSCAD). The approaches mentioned here have resulted in speed-up of 36x in the simulation of a single distribution system with 15 XFCs.

Debnath, Suman↗

DOE OSTI2025

Hopping mediated transport between finite pools of redox proteins

Transport reactions in biology involve the flow of particles—electrons, ions, or molecules—between reservoirs. Here, we explore how electron transport between finite reservoirs depends on the nature of the reservoirs, including their size, occupancy, and interactions. We compare the transport kinetics produced by narrowband and wideband infinite reservoir models (described earlier) with a finite narrowband reservoir model. The transport between finite reservoirs is found to depend on both the initial charge distribution and the number of carriers present. Whether or not a steady-state transport regime is accessed prior to reaching the equilibrium charge distribution depends on these initial conditions.

10 SYNTHETIC FUELS↗

DOE OSTI2024

Scanning Mobility Particle Sizer (SMPS) Instrument Handbook

The Model 3936 Scanning Mobility Particle Spectrometer (SMPS) measures the size distribution of aerosols ranging from 10 nm up to 1000 nm. The SMPS uses a bipolar aerosol charger to keep particles within a known charge distribution. Charged particles are classified according to their electrical mobility, using a long-column differential mobility analyzer (DMA). Particle concentration is measured with a condensation particle counter (CPC). The SMPS is well-suited for applications including: nanoparticle research, atmospheric aerosol studies, pollution studies, smog chamber evaluations, engine exhaust and combustion studies, materials synthesis, filter efficiency testing, nucleation/condensation studies, and rapidly changing aerosol systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

NASA NTRS2003

Development of Charge to Mass Ratio Microdetector for Future Mars Mission

The Mars environment comprises a dry, cold and low air pressure atmosphere with low gravity (0.38g) and high resistivity soil. The global dust storms that cover a large portion of Mars are observed often from Earth. This environment provides an ideal condition for turboelectric charging. The extremely dry conditions on the Martian surface have raised concerns that electrostatic charge buildup will not be dissipated easily. If turboelectrically generated charge cannot be dissipated or avoided, then dust will accumulate on charged surfaces and electrostatic discharge may cause hazards for future exploration missions. The low surface on Mars helps to prolong the charge decay on the dust particles and soil. To better understanding the physics of Martian charged dust particles is essential to future Mars missions. We research and design two sensors, velocity/charge sensor and PZT momentum sensors, to measure the velocity distribution, charge distribution and mass distribution of Martian wed dust particles. These sensors are fabricated at NASA Kenney Space Center, Electrostatic and Surface Physics Laboratory. The sensors are calibrated. The momentum sensor is capable to measure 45 pan size particles. The designed detector is very simple, robust, without moving parts, and does not require a high voltage power supply. Two sensors are combined to form the Dust Microdetector - CHAL.

Chen, Yuan-Lian Albert↗

NASA NTRS1982

Thunderstorm electric field modelling

Calculation of eletric field vectors within and near an isolated thundercloud (which has a given volume charge distribution) is envisaged. The maximum field strength within the thundercloud is calculated. The effects of screening layers, both above and below the thundercloud may be investigated, as well time-dependent potential problem. The study can lead to a better understanding of the charge distributions in a thundercloud, which in turn may shed some light on the actual mechanism of charging of a thundercloud.

Tan, A.↗

NASA NTRS1976

Fixed charge in Cr-metallized MOS capacitors

It is pointed out that the reported measurements are useful in a study of interface charge distributions. Measurements of surface-state density at the SiO2 interface given information concerning the effect of the layer thickness on the flat-band interface charge. Other measurements provide data for a determination of the silicon-silica flat-band interface charge, the metal-silica interface charge, and the difference in barrier energies at the interfaces. Measurements of Fowler-Nordheim currents as a function of oxide thickness can be used for the determination of charge distribution in the area next to the metal-silica interface. The investigation shows that the silicon-silica interface is independent of thickness down to thicknesses as low as 40 A.

Lewicki, G.↗

DOE OSTI2022

Measuring and directing charge transfer in heterogenous catalysts

Abstract Precise control of charge transfer between catalyst nanoparticles and supports presents a unique opportunity to enhance the stability, activity, and selectivity of heterogeneous catalysts. While charge transfer is tunable using the atomic structure and chemistry of the catalyst-support interface, direct experimental evidence is missing for three-dimensional catalyst nanoparticles, primarily due to the lack of a high-resolution method that can probe and correlate both the charge distribution and atomic structure of catalyst/support interfaces in these structures. We demonstrate a robust scanning transmission electron microscopy (STEM) method that simultaneously visualizes the atomic-scale structure and sub-nanometer-scale charge distribution in heterogeneous catalysts using a model Au-catalyst/SrTiO 3 -support system. Using this method, we further reveal the atomic-scale mechanisms responsible for the highly active perimeter sites and demonstrate that the charge transfer behavior can be readily controlled using post-synthesis treatments. This methodology provides a blueprint for better understanding the role of charge transfer in catalyst stability and performance and facilitates the future development of highly active advanced catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1985

The lateral distributions of charged particles of energy greater than 0.3 E sub crit in electron-photon cascades in lead and air

In recent investigations, both theoretical and experimental, the agreement between cascade theory and experimental data is pointed out. The radial distributions obtained from the Monte Carlo simulation are compared ith the results of the analytical theory for all particles in cascades. The data on the mean radius of electron lateral distribution in air are compared with those in lead.

Wasilewski, A.↗

DOE OSTI2023

Electrostatic modulation of the lateral carrier density profile in field effect devices with nonlinear dielectrics

The properties of two-dimensional (2D) electronic systems are often effectively controlled using electrostatic gating. The geometry of such field effect devices influences the effectiveness of the gate and the carrier density profile in the 2D device. Here, in this work, we analyze the gate-induced spatial variations in the lateral carrier density in patterned LaAlO 3 /SrTiO 3 devices. We model the electrostatics of the 2D interface using the Thomas-Fermi approximation and compute the gate-induced charge distribution at the interface. We show that the electric field lines generated by the gate are focused at the edges of the device, causing an increased depletion near its edges. This effect is accentuated in LaAlO 3 /SrTiO 3 due to the large, nonlinear dielectric constant of the substrate, and the large distance between the gate electrode and the interface. We experimentally demonstrate one consequence of this effect by directly imaging current distributions in gated heterostructures, finding that insulating regions nucleate at the edges of the device due to the gate. Our results suggest that device geometry and choice of dielectric materials control the charge distribution in 2D systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Relativistic approach to manipulating angular distribution of charged particles via kinetic equations

Deflection angles of charged particles interacting with materials play a critical role in various plasma applications. The development of a mathematically well-posed kinetic collision operator that accounts for deflection angles of strong Coulomb interactions remains a fundamental open problem. This paper presents a relativistic method for modifying the electromagnetic field in an anisotropic and adjustable manner to manipulate a system of charged particles, specifically by the transfer of angular momentum from a superluminal wave source to particles at specific times and locations. The method provides a mechanism to influence the scattering outcomes of strong interactions by manipulating the angular distribution of particles, and thus the deflection angles of their interactions with a solid surface, without requiring detailed knowledge of the kinetic collision operator. To this end, we demonstrate how a specific type of singularity, generated by Maxwell's equations for a superluminal wave source at the boundary of the plasma, can modify the electromagnetic field in a highly directional manner. The proposed method can lead to the development of novel approaches for controlling interactions of charged particles with a material in plasma systems. Published by the American Physical Society 2025

Moini, Nima (ORCID:0009000929568824)↗

DOE OSTI2020

Using isotope shift for testing nuclear theory: The case of nobelium isotopes

We calculate field isotope shifts for nobelium atoms using nuclear charge distributions which come from different nuclear models.We demonstrate that comparing calculated isotope shifts with experiment can serve as a testing ground for nuclear theories. It also provides a way of extracting parameters of nuclear charge distribution beyond nuclear root mean square (rms) radius, e.g., parameter of quadrupole deformation β. The measurements of at least two atomic transitions is needed to disentangle the contributions of the changes in deformation and nuclear rms radius into field isotopic shift. We argue that a previous interpretation of the isotope measurements in terms of δ < r 2 > between 252,254 No isotopes should be amended when nuclear deformation is taken into account. As a result, we calculate isotope shifts for other known isotopes and for hypothetically metastable isotope 286 No for which the predictions of nuclear models differ substantially.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2020

Measurement of quark- and gluon-like jet fractions using jet charge in PbPb and pp collisions at 5.02 TeV

The momentum-weighted sum of the electric charges of particles inside a jet, known as jet charge, is sensitive to the electric charge of the particle initiating the parton shower. This paper presents jet charge distributions in $ \sqrt{s_{\mathrm{NN}}} $ = 5.02 TeV lead-lead (PbPb) and proton-proton (pp) collisions recorded with the CMS detector at the LHC. These data correspond to integrated luminosities of 404 μb$^{−1}$ and 27.4 pb$^{−1}$ for PbPb and pp collisions, respectively. Leveraging the sensitivity of the jet charge to fundamental differences in the electric charges of quarks and gluons, the jet charge distributions from simulated events are used as templates to extract the quark- and gluon-like jet fractions from data. The modification of these jet fractions is examined by comparing pp and PbPb data as a function of the overlap of the colliding Pb nuclei (centrality). This measurement tests the color charge dependence of jet energy loss due to interactions with the quark-gluon plasma. No significant modification between different centrality classes and with respect to pp results is observed in the extracted quark- and gluon-like jet fractions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

In‐Plane Anisotropy in van der Waals NiTeSe Ternary Alloy

Abstract The anisotropic properties of materials profoundly influence their electronic, magnetic, optical, and mechanical behaviors and are critical for a wide range of applications. In this study, the anisotropic characteristics of Ni‐based van der Waals materials, specifically NiTe 2 and its alloy NiTeSe, utilizing a combination of comprehensive scanning tunneling microscopy (STM), angle‐resolved photoemission spectroscopy (ARPES), and density functional theory (DFT) calculations, are explored. Unlike 1T‐NiTe 2 , which exhibits trigonal in‐plane symmetry, the substitution of Te with Se in NiTe 2 (resulting in the NiTeSe alloy) induces a pronounced in‐plane anisotropy. This anisotropy is clear in the STM topographs, which reveal a distinct linear order of charge distribution. Corroborating these observations, ARPES measurements and DFT calculations reveal an anisotropic Fermi surface centered at the point, which is notably elongated along the k y direction, leading to directional variations in in‐plane carrier velocities. Consequently, the Fermi velocity is highest along the k x direction where the linear charge distribution aligns in real space and is lowest along the k y direction. These findings offer valuable insights into the tunability of anisotropic properties in ternary transition metal dichalcogenide systems, highlighting their potential applications in the development of anisotropic electronic and optoelectronic devices.

Chemistry↗

NASA NTRS1998

Responses of the Jovian Atmosphere to Cometary Particles and Photon Impacts

Spectra of soft x-ray and EUV emissions of oxygen ions, precipitating into the Jovian atmosphere, are calculated, taking into account the dynamical character of the energy and charge distributions of the ions as they propagate. Monte-Carlo simulations are performed using experimental and theoretical cross sections of ion collisions with the atmospheric gases. The numbers of x-ray and EUV photons produced per precipitating oxygen ion are calculated as functions of the initial ion energy and charge. The energy and charge distribution functions are used to evaluate the intensities of characteristic x-ray and EUV spectral emission lines of oxygen ions in the Jovian aurora.

Dalgarno, A.↗

NASA NTRS1987

An algorithm for a semiempirical nuclear fragmentation model

In the present paper, an algorithm for HZE (High Charge and Energy) fragmentation based upon a combination of a two step abrasion/ablation model and electromagnetic dissociation is presented. Development of the model and detailed comparison with available experimental data are given elsewhere. The abrasion process accounts for the removal of nuclear matter in the overlap region of the colliding ions. An average transmission factor is used for the projectile and target nuclei at a given impact parameter to account for the finite mean free path in nuclear matter. The ions are treated otherwise on a geometric basis assuming uniform spheres. The ablation process is treated as a single nucleon-evaporation for every 10 MeV of excitation energy as used by Bowman in the original form of the model. The charge distribution of final fragments are calculated according to the Rudstam formula, except for some correction in mass 5, 8 and 9 fragments which show strong structure effects and correspondingly significant deviation from Rudstam's values. The nuclear electromagnetic dissociation is based on the Weizsacker-Williams (WW) method of virtual quanta where due to its simplicity, the virtual photon spectrum for individual multipoles, and finite extent of the charge distribution are not included. Comparisons of the model are made with the available experimental data here and more extensively elsewhere.

NASA Program Space Medicine↗

DOE OSTI2022

Ion-Pair Reorganization Regulates Reactivity in Photoredox Catalysts

Cyclometalated and polypyridyl complexes of d6 metals are promising photoredox catalysts, using light to drive reactions with high kinetic or thermodynamic barriers via the generation of reactive radical intermediates. However, while tuning of their redox potentials, absorption energy, excited-state lifetime and quantum yield are well-known criteria for modifying activity, other factors could be important. Here we show that dynamic ion-pair reorganization controls the reactivity of a photoredox catalyst, [Ir[dF(CF3)ppy]2(dtbpy)]X. Time-resolved dielectric-loss experiments show how counter-ion identity influences excited-state charge distribution, evincing large differences in both the ground- and excited-state dipole moment depending on whether X is a small associating anion (PF6-) that forms a contact-ion pair versus a large one that either dissociates or forms a solvent-separated pair (BArF4-). These differences correlate with the reactivity of the photocatalyst toward both reductive and oxidative electron transfer, amounting to a 4-fold change in selectivity toward oxidation versus reduction. These results suggest that ion pairing could be an underappreciated factor that modulates reactivity in ionic photoredox catalysts.

catalysis↗

DOE OSTI2024

Tailoring Ion Transport in Li 3‐3y Ho 1+y Cl 6‐x Br x via Transition‐Metal Free Structural Planes and Charge Carrier Distribution

Abstract Localized atomistic disorder in halide‐based solid electrolytes (SEs) can be leveraged to boost Li + mobility. In this study, Li + transport in structurally modified Li 3 HoCl 6 , via Br − introduction and Li + deficiency, is explored. The optimized Li 3‐3 y Ho 1+ y Cl 6‐ x Br x achieves an ionic conductivity of 3.8 mS cm −1 at 25 °C, the highest reported for holmium halide materials. 6,7 Li nuclear magnetic resonance and relaxometry investigations unveil enhanced ion dynamics with bromination, attaining a Li + motional rate neighboring 116 MHz. X‐ray diffraction analyses reveal mixed‐anion‐induced phase transitions with disproportionate octahedral expansions and distortions, creating Ho‐free planes with favorable energetics for Li + migration. Bond valence site energy analysis highlights preferred Li + transport pathways, particularly in structural planes devoid of Ho 3+ blocking effects. Molecular dynamics simulations corroborate enhanced Li + diffusion with Br − introduction into Li 3 HoCl 6 . Li‐Ho electrostatic repulsions in the (001) plane presumably drive Li + diffusion into the Ho‐free (002) layer, enabling rapid intraplanar Li + motion and exchange between the 2d and 4h sites. Li 3‐3 y Ho 1+ y Cl 6‐ x Br x also demonstrates good battery cycling stability. These findings offer valuable insights into the intricate correlations between structure and ion transport and will help guide the design of high‐performance fast ion conductors for all‐solid‐state batteries.

Chemistry↗