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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Solute location in a nanoconfined liquid depends on charge distribution

Nanostructured materials that can confine liquids have attracted increasing attention for their diverse properties and potential applications. Yet, significant gaps remain in our fundamental understanding of such nanoconfined liquids. Using replica exchange molecular dynamics simulations of a nanoscale, hydroxyl-terminated silica pore system, we determine how the locations explored by a coumarin 153 (C153) solute in ethanol depend on its charge distribution, which can be changed through a charge transfer electronic excitation. The solute position change is driven by the internal energy, which favors C153 at the pore surface compared to the pore interior, but less so for the more polar, excited-state molecule. This is attributed to more favorable non-specific solvation of the large dipole moment excited-state C153 by ethanol at the expense of hydrogen-bonding with the pore. It is shown that a change in molecule location resulting from shifts in the charge distribution is a general result, though how the solute position changes will depend upon the specific system. This has important implications for interpreting measurements and designing applications of mesoporous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Can Kohn–Sham density functional theory predict accurate charge distributions for both single-reference and multi-reference molecules?

Dipole moments are the first moment of electron density and are fundamental quantities that are often available from experiments. An exchange–correlation functional that leads to an accurate representation of the charge distribution of a molecule should accurately predict the dipole moments of the molecule. It is well known that Kohn–Sham density functional theory (DFT) is more accurate for the energetics of single-reference systems than for the energetics of multi-reference ones, but there has been less study of charge distributions. Here, in this work, we benchmark 48 density functionals chosen with various combinations of ingredients, against accurate experimental data for dipole moments of 78 molecules, in particular 55 single-reference molecules and 23 multi-reference ones. We chose both organic and inorganic molecules, and within the category of inorganic molecules there are both main-group and transition-metal-containing molecules, with some of them being multi-reference. As one would expect, the multi-reference molecules are not as well described by single-reference DFT, and the functionals tested in this work do show larger mean unsigned errors (MUEs) for the 23 multi-reference molecules than the single-reference ones. Five of the 78 molecules have relatively large experimental error bars and were therefore not included in calculating the overall MUEs. For the 73 molecules not excluded, we find that three of the hybrid functionals, B97-1, PBE0, and TPSSh (each with less than or equal to 25% Hartree–Fock (HF) exchange), the range-separated hybrid functional, HSE06 (with HF exchange decreasing from 25% to 0 as interelectronic distance increases), and the hybrid functional, PW6B95 (with 28% HF exchange) are the best performing functionals with each yielding an MUE of 0.18 D. Perhaps the most significant finding of this study is that there exists great similarity among the success rate of various functionals in predicting dipole moments. In particular, of 39 functionals designed as general-purpose functionals and that do not have a global value of 100% HF exchange, the average MUE is 0.23 D, with a standard deviation of only 0.04 D. Among gradient approximations, which are especially interesting because of their speed and portability, the best overall performance is by PBE, HCTH/407, OLYP, OreLYP, and GAM, each with MUE of 0.22 D.

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

Particle charge distributions in the effluent of a flow-through atmospheric pressure low temperature plasma

Atmospheric pressure low-temperature plasmas are often utilized to perform particle synthesis, treatment, and removal. It is well-known that dust particles are highly negatively charged in these plasmas; however, little is known about dust particle charging behavior as particles leave the plasma volume and pass through the spatial afterglow region. In this work, monodisperse particles of various sizes and work functions were introduced into an atmospheric pressure radiofrequency capacitively coupled flow-through plasma. Dust particle electrical mobility distributions downstream of the flow-through plasma were measured utilizing a differential mobility analyzer in conjunction with a condensation particle counter at various gas flow velocities. Charge distributions were determined from the measured electrical mobility distributions. Experiments confirm that particles become less negatively charged, and even net-positively charged after leaving the plasma volume, with a distribution that follows a shifted Boltzmann charge distribution. Additionally, particle charge in the effluent of the flow-through plasma is negligibly dependent on work function but highly size and flow velocity dependent. Larger particles were shown to have a higher magnitude of charge under all studied conditions; however, particle polarity was switchable by varying gas flow velocity. The charging dynamics were simulated utilizing a constant number Monte Carlo model that accounts for electron temperature decay and the transition from ambipolar to free diffusion of electrons and ions in the spatial afterglow. Simulation results also suggest that, at the same flow velocity, larger particles obtain a greater magnitude of charge, negative or positive. Furthermore, the decrease in electron mobility and the difference between ion and electron convective loss rates create an ion-rich region in the plasma effluent that promotes ion–particle collisions and drives particle charge removal and even reversal of polarity. Larger particles more favorably collide with energetic species in these environments, which results in higher charge states.

atmospheric pressure low temperature plasma↗
DOE OSTI2021

Surface Charge Distribution Mapping Using an Electrostatic Probe

Undesired accumulation of charge on dielectric materials causing electrostatic discharges can be an issue in pulsed power systems and electrical systems in general. As such, an understanding of surface charge distribution, charge accumulation, and decay is required. An in-house no-contact electrostatic probe designed with a 2 mm resolution was fabricated to measure and map surface charge distribution. Designed as a contactless instrument, the probe consisting of a metal rod and low leakage amplifier circuit probes the electric potential near the surface. A scan of the surface then provides the raw data, a potential distribution. The actual probe response - i.e., the surface charge to voltage transfer function, is accounted for in post-processing. This is accomplished via an Inverse Wien Filter - a technique often applied in image processing - to deconvolve the probe response from the measured data. A commercially available electrostatic probe, the Trek 341B meter with a 3455ET probe, capable of measuring +/- 20 kV was compared to the in- house probe that is designed to cover a wider range from +/- 35 kV. A resolution better than the simple probe resolution is achieved through the distribution’s scanning voltage method and deconvolution. Applying repeated scans, surface charge decay was tracked on various polymer materials to determine the material and environment dependence; materials included were PA6, PTFE, and others. As an example of material dependence, samples charged to 20 kV at 65% humidity experience full charge decay in approximately 45 seconds for PA5 (152 mm dia.), while it took about 100 times longer for PTFE (51 mm dia.) to observe the same decay/redistribution of charge.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Complexation behavior of oppositely charged polyelectrolytes: Effect of charge distribution

Complexation behavior of oppositely charged polyelectrolytes in a solution is investigated using a combination of computer simulations and experiments, focusing on the influence of polyelectrolyte charge distributions along the chains on the structure of the polyelectrolyte complexes. The simulations are performed using Monte Carlo with the replica-exchange algorithm for three model systems where each system is composed of a mixture of two types of oppositely charged model polyelectrolyte chains (EGEG){sub 5}/(KGKG){sub 5}, (EEGG){sub 5}/(KKGG){sub 5}, and (EEGG){sub 5}/(KGKG){sub 5}, in a solution including explicit solvent molecules. Among the three model systems, only the charge distributions along the chains are not identical. Thermodynamic quantities are calculated as a function of temperature (or ionic strength), and the microscopic structures of complexes are examined. It is found that the three systems have different transition temperatures, and form complexes with different sizes, structures, and densities at a given temperature. Complex microscopic structures with an alternating arrangement of one monolayer of E/K monomers and one monolayer of G monomers, with one bilayer of E and K monomers and one bilayer of G monomers, and with a mixture of monolayer and bilayer of E/K monomers in a box shape and a trilayer of G monomers inside the box are obtained for the three mixture systems, respectively. The experiments are carried out for three systems where each is composed of a mixture of two types of oppositely charged peptide chains. Each peptide chain is composed of Lysine (K) and glycine (G) or glutamate (E) and G, in solution, and the chain length and amino acid sequences, and hence the charge distribution, are precisely controlled, and all of them are identical with those for the corresponding model chain. The complexation behavior and complex structures are characterized through laser light scattering and atomic force microscopy measurements. The order of the apparent weight-averaged molar mass and the order of density of complexes observed from the three experimental systems are qualitatively in agreement with those predicted from the simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Direct Mapping of Charge Distribution during Lithiation of Ge Nanowires Using Off-Axis Electron Holography

The successful operation of rechargeable batteries relies on reliable insertion/ extraction of ions into/from the electrodes. The battery performance and the response of the electrodes to such ion insertion and extraction are directly related to the spatial distribution of the charge and its dynamic evolution. However, it remains unclear how charge is distributed in the electrodes during normal battery operation. In this work, we have used offaxis electron holography to measure charge distribution during lithium ion insertion into a Ge nanowire (NW) under dynamic operating conditions. We discovered that the surface region of the Ge core is negatively charged during the core-shell lithiation of the Ge NW, which is counterbalanced by positive charge on the inner surface of the lithiated LixGe shell. The remainder of the lithiated LixGe shell is free from net charge, consistent with its metallic characteristics. The present work provides a vivid picture of charge distribution and dynamic evolution during Ge NW lithiation and should form the basis for tackling the response of these and related materials under real electrochemical conditions.

25 ENERGY STORAGE↗
DOE OSTI2014

Statistical charge distribution over dust particles in a non-Maxwellian Lorentzian plasma

On the basis of statistical mechanics and charging kinetics, the charge distribution over uniform size spherical dust particles in a non-Maxwellian Lorentzian plasma is investigated. Two specific situations, viz., (i) the plasma in thermal equilibrium and (ii) non-equilibrium state where the plasma is dark (no emission) or irradiated by laser light (including photoemission) are taken into account. The formulation includes the population balance equation for the charged particles along with number and energy balance of the complex plasma constituents. The departure of the results for the Lorentzian plasma, from that in case of Maxwellian plasma, is graphically illustrated and discussed; it is shown that the charge distribution tends to results corresponding to Maxwellian plasma for large spectral index. The charge distribution predicts the opposite charging of the dust particles in certain cases.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Molecular Structures and Momentum Transfer Cross Sections: The Influence of the Analyte Charge Distribution

Structure elucidation by ion mobility spectrometry-mass spectrometry methods is based on the comparison of an experimentally measured momentum transfer cross-section to cross-sections calculated for model structures. Thus, it is imperative that the calculated cross-section must be accurate. However, it is not fully understood how important it is to accurately model the charge distribution of an analyte ion when calculating momentum transfer cross-sections. Here, we calculate and compare momentum transfer cross-sections for carbon clusters that differ in mass, charge state, and mode of charge distribution, and vary temperature and polarizability of the buffer gas. Our data indicate that the detailed distribution of the ion charge density is intimately linked to the contribution of glancing collisions to the momentum transfer cross-section. The data suggest that analyte ions with molecular mass ~3 kDa or momentum transfer cross-section 400–500 Å{sup 2} would be significantly influenced by the charge distribution in nitrogen buffer gas. Our data further suggest that accurate structure elucidation on the basis of IMS-MS data measured in nitrogen buffer gas must account for the molecular charge distribution even for systems as large as C{sub 960} (~12 kDa) when localized charges are present and/or measurements are conducted under cryogenic temperatures. Finally, our data underscore that accurate structure elucidation is unlikely if ion mobility data recorded in one buffer gas is converted into other buffer gases when electronic properties of the buffer gases differ. .

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Distributed charging of electrical assets

The present disclosure relates generally to the field of distributed charging of electrical assets. In various examples, distributed charging of electrical assets may be implemented in the form of systems, methods and/or algorithms.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2014

Molecular-scale investigations of structures and surface charge distribution of surfactant aggregates by three-dimensional force mapping

Surface charges on nanoscale structures in liquids, such as biomolecules and nano-micelles, play an essentially important role in their structural stability as well as their chemical activities. These structures interact with each other through electric double layers (EDLs) formed by the counter ions in electrolyte solution. Although static-mode atomic force microscopy (AFM) including colloidal-probe AFM is a powerful technique for surface charge density measurements and EDL analysis on a submicron scale in liquids, precise surface charge density analysis with single-nanometer resolution has not been made because of its limitation of the resolution and the detection sensitivity. Here we demonstrate molecular-scale surface charge measurements of self-assembled micellar structures, molecular hemicylinders of sodium dodecyl sulfate (SDS), by three-dimensional (3D) force mapping based on frequency modulation AFM. The SDS hemicylindrical structures with a diameter of 4.8 nm on a graphite surface were clearly imaged. We have succeeded in visualizing 3D EDL forces on the SDS hemicylinder surfaces and obtaining the molecular-scale charge density for the first time. The results showed that the surface charge on the trench regions between the hemicylinders was much smaller than that on the hemicylinder tops. The method can be applied to a wide variety of local charge distribution studies, such as spatial charge variation on a single protein molecule.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2011

Charge distribution over dust particles in a flowing plasma

This paper presents an analytical model for the physical understanding of the charge distribution on dust particles in meso-thermal flow of plasmas where the flow speed of plasma relative to the dust particle is larger than the ion thermal speed but much less than the thermal speed of electrons. The formulation is based on the master difference equation for population balance and the number and energy balance considerations, allowing the charge to be only an integral multiple (positive or negative) of the electronic charge. The kinetics for (i) dark complex plasmas where accretion of electrons/ionic species are the dominant charging mechanisms and (ii) illuminated complex plasmas where photoemission significantly contributes to dust charging has been developed. The expression for the mean energy associated with the accretion of ionic species over dust gains in meso-thermal flow of complex plasmas has been derived and employed to obtain the charge distribution and other relevant plasma parameters. The high speed of meso-thermal flow of the plasma influences the dust charging towards more positive character and leads to significant reduction in electron and ion densities, even in the presence of photoemission from dust grains.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

SU-E-I-99: Estimation of Effective Charge Distribution by Dual-Energy CT Reconstruction

Purpose: Computed Tomography (CT) is a method to produce slice image of specific volume from the scanned x-ray projection images. The contrast of CT image is correlated with the attenuation coefficients of the x-ray in the object. The attenuation coefficient is strongly dependent on the x-ray energy and the effective charge of the material. The purpose of this presentation is to show the effective charge distribution predicted by CT images reconstructed with kilovoltage(kV) and megavoltage(MV) x-ray energy. Methods: The attenuation coefficients of x-ray can be characterized by cross section of photoionization and Compton scattering for the specific xray energy. In particular, the photoionization cross section is strongly correlated with the effective charge of the object. Hence we can calculate effective charge by solving the coupled equation between the attenuation coefficient and the theoretical cross section. For this study, we use the megavoltage (MV) and kilovoltage (kV) x-rays of Elekta Synergy as the dual source x-ray, and CT image of the Phantom Laboratory CatPhan is reconstructed by the filtered back projection (FBP) and iterative algorithm for cone-beam CT (CBCT). Results: We report attenuation coefficients of each component of the CatPhan specified by each x-ray source. Also the effective charge distribution is evaluated by the MV and kV dual x-ray sources. The predicted effective charges are comparable with the nominal ones. Conclusion: We developed the MV and kV dual-source CBCT reconstruction to yield the effective charge distribution. For more accuracy, it is critical to remove an effect of the scattering photon in the CBCT reconstruction algorithm. The finding will be fine reference of the effective charge of tissue and lead to the more realistic absorbed-dose calculation. This work was partly supported by the JSPS Core-to-Core Program(No. 23003), and this work was partly supported by JSPS KAKENHI 24234567.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2019

Charge Distribution on S and Intercluster Bond Evolution in Mo 6 S 8 during the Electrochemical Insertion of Small Cations Studied by X-ray Absorption Spectroscopy

Mo 6 S 8 is regarded as a promising cathode material in rechargeable Mg batteries. Despite extensive studies, some fundamental questions are still unclarified, including the origination of the chemical stability, key factors inducing the structural evolution, and the factors determining the electrochemical reversibility. In this work, Mo L 2,3 and S K-edge X-ray absorption spectroscopy are utilized to uncover the underlying mechanism. Two kinds of S with different effective charge are found, indicating the nonuniform charge distribution. With one cation inserted, the charge distribution becomes homogeneous, relevant to the chemical stability and electrochemical reversibility. The structural evolution is attributed to the change of bond length induced by the delocalization of inserted cations. Moreover, the evolution of intercluster Mo-Mo bond length can be revealed by the drastic change of the S K pre-edge and is closely related to the electrochemical reversibility. This study can shed light on the aforementioned questions and guide the development of Mg cathode material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Thermal processing to modulate surface chemistry and bulk charge distribution in nickel-rich layered lithium positive electrodes

The broader application of nickel-rich layered oxides as positive electrode materials for lithium-ion batteries has been hindered by their high manufacturing cost and inferior cycling stability. Thermal processing, which is integral to electrode materials manufacturing and fundamental in materials science, has not been fully utilized to design advanced positive electrode materials. Herein, we demonstrate the capability of using quenching heat treatment to regulate Li distribution and modulate electronic structure near particle surface. The resulting materials exhibit less parasitic reactions with the electrolyte and an improved charge distribution homogeneity in secondary particles, leading to more stable cycling performance at high voltages (4.5 V vs Li/Li + ). Our synchrotron X-ray analyses reveal the underlying interplay between surface structure and bulk charge distribution in positive electrode materials particles. While strategies used to stabilize positive electrode materials through compositional control, surface modification, and electrolyte engineering have become mature, thermal processing can be advantageous to further improve positive electrode materials manufacturing.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Ionic strength independence of charge distributions in solvation of biomolecules

Electrostatic forces enormously impact the structure, interactions, and function of biomolecules. We perform all-atom molecular dynamics simulations for 5 proteins and 5 RNAs to determine the dependence on ionic strength of the ion and water charge distributions surrounding the biomolecules, as well as the contributions of ions to the electrostatic free energy of interaction between the biomolecule and the surrounding salt solution (for a total of 40 different biomolecule/solvent combinations). Although water provides the dominant contribution to the charge density distribution and to the electrostatic potential even in 1M NaCl solutions, the contributions of water molecules and of ions to the total electrostatic interaction free energy with the solvated biomolecule are comparable. The electrostatic biomolecule/solvent interaction energies and the total charge distribution exhibit a remarkable insensitivity to salt concentrations over a huge range of salt concentrations (20 mM to 1M NaCl). The electrostatic potentials near the biomolecule's surface obtained from the MD simulations differ markedly, as expected, from the potentials predicted by continuum dielectric models, even though the total electrostatic interaction free energies are within 11% of each other.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗