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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Modelling of electrostatic ion-scale turbulence in divertor tokamaks with the gyrokinetic code $\mathrm{COGENT}$

Here, continuum gyrokinetic simulations of electrostatic ion scale turbulence are presented for the case of a diverted (single-null) tokamak geometry. The simulation model, implemented in the finite-volume code COGENT, solves the long-wavelength limit of the full-F gyrokinetic equation for ion species coupled to a vorticity equation for electrostatic potential variations, where a fluid model is used for an electron response. The model describes the ion scale ion temperature gradient (ITG) and resistive drift modes as well as neoclassical ion physics effects. Different turbulence regimes are observed depending on the plasma profiles, and the roles of a self-consistent background electric field and an X-point geometry are explored. In particular, increasing the pedestal density gradient and the corresponding radial electric field is demonstrated to suppress the ITG turbulence, whereas the same edge plasma background can still be destabilized by the resistive modes when the plasma resistivity is increased. The effects of X-point geometry are assessed by comparing cross-separatrix simulations with counterpart calculations performed for a toroidal annulus geometry. For the simulation parameters considered, similar global behaviour is observed in both cases, whereas strong local suppression of turbulence fluctuations is demonstrated near the X-point for the case of a single-null geometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2014

Accuracy and efficiency in computing electrostatic potential for an ion channel model in layered dielectric/electrolyte media

This paper will investigate the numerical accuracy and efficiency in computing the electrostatic potential for a finite-height cylinder, used in an explicit/implicit hybrid solvation model for ion channel and embedded in a layered dielectric/electrolyte medium representing a biological membrane and ionic solvents. A charge locating inside the cylinder cavity, where ion channel proteins and ions are given explicit atomistic representations, will be influenced by the polarization field of the surrounding implicit dielectric/electrolyte medium. Two numerical techniques, a specially designed boundary integral equation method and an image charge method, will be investigated and compared in terms of accuracy and efficiency for computing the electrostatic potential. The boundary integral equation method based on the three-dimensional layered Green's functions provides a highly accurate solution suitable for producing a benchmark reference solution, while the image charge method is found to give reasonable accuracy and highly efficient and viable to use the fast multipole method for interactions of a large number of charges in the atomistic region of the hybrid solvation model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Fabrication of graphene/polyaniline composite multilayer films by electrostatic layer-by-layer assembly

A novel graphene/polyaniline composite multilayer film was fabricated by electrostatic interactions induced layer-by-layer self-assembly technique, using water dispersible and negatively charged chemically converted graphene (CCG) and positively charged polyaniline (PANI) as building blocks. CCG was achieved through partly reduced graphene oxide, which remained carboxyl group on its surface. The remaining carboxyl groups not only retain the dispersibility of CCG, but also allow the growth of the multilayer films via electrostatic interactions between graphene and PANI. The structure and morphology of the obtained CCG/PANI multilayer film are characterized by attenuated total reflectance Fourier transform infrared (ATR-FTIR) spectroscopy, Ultraviolet–visible absorption spectrum (UV–vis), scanning electron microscopy (SEM), Raman spectroscopy and X-Ray Diffraction (XRD). The electrochemical properties of the resulting film are studied using cyclic voltammetry (CV), which showed that the resulting CCG/PANI multilayer film kept electroactivity in neutral solution and showed outstanding cyclic stability up to 100 cycles. Furthermore, the composite film exhibited good electrocatalytic ability toward ascorbic acid (AA) with a linear response from 1×10{sup −4} to 1.2×10{sup −3} M with the detect limit of 5×10{sup −6} M. This study provides a facile and effective strategy to fabricate graphene/PANI nanocomposite film with good electrochemical property, which may find potential applications in electronic devices such as electrochemical sensor. - Graphical abstract: A novel graphene/polyaniline (CCG/PANI) film was prepared by layer-by-layer assembly. - Highlights: • A novel graphene/polyaniline (CCG/PANI) film was prepared by layer-by-layer assembly. • The water dispersible and negatively charged graphene (CCG) was used as building block. • CCG was achieved through partly reduced graphene oxide with carboxyl group on its surface. • CCG/PANI film kept electroactivity in neutral solution and showed good stability. • Good electrocatalytic ability toward ascorbic acid was also demonstrated.

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

Electrostatic interactions for directed assembly of high performance nanostructured energetic materials of Al/Fe{sub 2}O{sub 3}/multi-walled carbon nanotube (MWCNT)

Electrostatic self-assembly in organic solvent without intensively oxidative or corrosive environments, was adopted to prepare Al/Fe{sub 2}O{sub 3}/MWCNT nanostructured energetic materials as an energy generating material. The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles. This spontaneous assembly method without any surfactant chemistry or other chemical and biological moieties decreased the aggregation of the same nanoparticles largely, moreover, the poor interfacial contact between the Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles was improved significantly, which was the key characteristic of high performance nanostructured energetic materials. In addition, the assembly process was confirmed as Diffusion-Limited Aggregation. The assembled Al/Fe{sub 2}O{sub 3}/MWCNT nanostructured energetic materials showed excellent performance with heat release of 2400 J/g, peak pressure of 0.42 MPa and pressurization rate of 105.71 MPa/s, superior to that in the control group Al/Fe{sub 2}O{sub 3} nanostructured energetic materials prepared by sonication with heat release of 1326 J/g, peak pressure of 0.19 MPa and pressurization rate of 33.33 MPa/s. Therefore, the approach, which is facile, opens a promising route to the high performance nanostructured energetic materials. - Graphical abstract: The negatively charged MWCNT was used as a glue-like agent to direct the self-assembly of the well dispersed positively charged Al (fuel) and Fe{sub 2}O{sub 3} (oxide) nanoparticles. - Highlights: • A facile spontaneous electrostatic assembly strategy without surfactant was adopted. • The fuels and oxidizers assembled into densely packed nanostructured composites. • The assembled nanostructured energetic materials have excellent performance. • This high performance energetic material can be scaled up for practical application. • This strategy can be applied into other nanostructured energetic material systems.

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

Luminescent host–guest materials of electrostatically adsorbed Eu{sup 3+}(tta){sub 3}-tpyIL on zeolite L crystals

Graphical abstract: Luminescent host–guest materials exhibiting tunable emission colors by changing the excitation wavelength are obtained by surface modification of terbium(III) bipyridine-loaded zeolite L crystals with the ionic europium(III) complexes. - Highlights: • Luminescent ionic europium(III) complex was synthesized. • Outer surface of zeolite L was modified by electrostatic adsorption of the ionic complex. • Luminescent host–guest material with tunable emission color was obtained. - Abstract: The surface modification of zeolite L crystals with lanthanide complexes was achieved by electrostatic adsorption of ionic europium(III) complexes that are prepared by the reaction of tris(2-thenoyltrifluoroacetonate) europium(III) dehydrate with an organic salt containing terpyridine moieties on the negative charge-bearing surfaces of zeolite L crystals. Luminescent host–guest materials exhibiting tunable emission colors by changing the excitation wavelength are obtained by surface modification of terbium(III) bipyridine-loaded zeolite L crystals with the ionic europium(III) complexes.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Electrostatic self-assembly of graphene oxide wrapped sulfur particles for lithium–sulfur batteries

Highlights: • Researched graphene oxide wrapped sulfur particles for lithium–sulfur batteries. • New approach for core–shell GO/S composites by electrostatic self-assembly method. • Both core–shell structure and the GO support help to retard the diffusion of polysulfides during the electrochemical cycling process of GO/S cathode. - Abstract: A novel graphene oxide (GO)/sulfur (S) composite is developed by electrostatic self-assembly method. Remarkably, the core–shell structure of the composite and the GO support helps to retard the diffusion of polysulfides during the electrochemical cycling process. The GO/sulfur cathode presents enhanced cycling ability. Specific discharge capacities up to 494.7 mAh g{sup −1} over 200 cycles at 0.1 C is achieved with enhanced columbic efficiency around 95%, representing a good cathode material for lithium–sulfur batteries.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2018

Size controlled synthesis of SnO2 and its electrostatic self- assembly over reduced graphene oxide for photocatalyst and supercapacitor application

Highlights: • The influence of pH, reaction time and temperature over the control of size of the spheres of SnO{sub 2} by hydrothermal method and further assembly over reduced graphene oxide has been carried out in this report. • The modification of SnO{sub 2} via (3- amino propyl triethoxysilane) makes the electrostatic self- assembly between the positively charged SnO{sub 2} nanostructure and the negatively charged graphene oxide (GO). • The impacts of concentration of GO added to SnO{sub 2} nanostructures and its significance on the morphology and the capacitive property of SnO{sub 2}/rGO composite are evaluated. • The functionalization of graphene enhances the capacitance as well as provides anchoring sites for the decoration by metal oxide nanostructures. - Abstract: Hydrothermally-synthesized, size and shape-controlled SnO{sub 2} nanospheres were electrostatically self-assembled over the surface of reduced graphene oxide (rGO). The control over decoration of SnO{sub 2} nanospheres on rGO was studied by microscopic analysis and the crystallographic structure of SnO{sub 2} hybrid nanocomposites (SnO{sub 2}: rGO) was determined from X-Ray diffraction analysis (XRD). Hybrid nanocomposite in 1:3 ratio exhibited (i) excellent methylene blue degradation capability within 3 min under visible light condition and (ii) high specific capacitance of 337.52 F/g at 0.5 A/g in 1 M H{sub 2}SO{sub 4} electrolyte with 89% of retention after 5000 cycles.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Flexible all-organic nanocomposite films interlayered with in situ synthesized covalent organic frameworks for electrostatic energy storage

Poly(vinylidene fluoride)-based terpolymers, known for having the largest dielectric constant among the existing dielectric polymers, are attractive materials for electrostatic film capacitors used in lightweight electrification systems. However, the potential of these terpolymers in film capacitor applications remains constrained by their low electrical insulating and mechanical strengths. To address these limitations, we introduced rigid covalent organic framework (COF) nanospheres into the thin films of soft terpolymers via in situ synthesis and a facile layer-by-layer solution casting method, whereby multilayer films consisting of two polymer outer layers and a COF-containing middle layer were readily obtained. The resultant all-organic thin films exhibit simultaneously high dielectric constant, enhanced breakdown strength, superior energy density (~25 J cm –3 ) at efficiencies over 80%, along with greatly improved mechanical self-supporting capability and excellent mechanical flexibility. Here, this work demonstrates the unprecedented use of COF for electrostatic energy storage, uncovering its potential for flexible electronic applications operating under high electric fields.

25 ENERGY STORAGE↗
DOE OSTI2018

Evaluating Charge Equilibration Methods To Generate Electrostatic Fields in Nanoporous Materials

Charge equilibration (Qeq) methods can estimate the electrostatic potential of molecules and periodic frameworks by assigning point charges to each atom, using only a small fraction of the resources needed to compute density functional (DFT)-derived charges. This makes possible, for example, the computational screening of thousands of microporous structures to assess their performance for the adsorption of polar molecules. Recently, different variants of the original Qeq scheme were proposed to improve the quality of the computed point charges. One focus of this research was to improve the gas adsorption predictions in metal-organic frameworks (MOFs), for which many different structures are available. In this work, we review the evolution of the method from the original Qeq scheme, understanding the role of the different modifications on the final output. We evaluated the result of combining different protocols and set of parameters, by comparing the Qeq charges with high quality DFT-derived DDEC charges for 2338 MOF structures. We focused on the systematic errors that are attributable to specific atom types to quantify the final precision that one can expect from Qeq methods in the context of gas adsorption where the electrostatic potential plays a significant role, namely, CO 2 and H 2 S adsorption. In conclusion, both the type of algorithm and the input parameters have a large impact on the resulting charges, and we draw some guidelines to help the user to choose the proper combination of the two for obtaining a meaningful set of charges. We show that, considering this set of MOFs, the accuracy of the original Qeq scheme is often still comparable with the most recent variants, even if it clearly fails in the presence of certain atom types, such as alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

A solvent screening model for the molecular electrostatic potential is developed for the fragment molecular orbital method combined with the polarizable continuum model at the Hartree–Fock and density functional theory levels. The accuracy of the generated potentials is established in comparison to calculations without fragmentation. Solvent effects upon the molecular electrostatic potential and electron density of solute are discussed. Finally, the method is applied to two proteins: chignolin (PDB: 1UAO) and ovine prostaglandin H(2) synthase-1 (1EQG).

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

Electrostatic Screening Modulates Analyte Binding and Emission of Carbon Nanotubes

Many nanomaterials are promising biosensor elements due to capabilities for transduction of biomolecular interactions into an electrical or optical signal. Certain nanomaterials have intrinsic charges and are thus susceptible to electrostatic forces that may enhance or attenuate their response. We are using a combination of experimental and computational approaches, we found and characterized a critical role of the solvent salt conditions in determining the extent of optical changes due to anionic analyte interaction with an intrinsically responsive nanomaterial, single-walled carbon nanotubes. Using a well-characterized model anionic analyte, we found that monovalent salts enabled greater optical changes of a polyanion-bound carbon nanotube in a highly dose-dependent manner but not with a neutrally charged analyte. Molecular dynamics simulations were used to derive a quantitative understanding of this mechanism from a free-energy perspective. We also show that salt can be used to enhance the sensitivity of detection for a polyanionic analyte. These results suggest that electrostatic screening is an important parameter for intrinsically charged nanoparticle sensors and it may be tuned to control the response to analytes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Single-Molecule Charge Transport through Positively Charged Electrostatic Anchors

The charge transport in single-molecule junctions depends critically on the chemical identity of the anchor groups that are used to connect the molecular wires to the electrodes. In this research, we report a new anchoring strategy — called the electrostatic anchor here — formed through the efficient Coulombic interaction between the gold electrodes and the positively charged pyridinium terminal groups. Our results show that these pyridinium groups serve as efficient electrostatic anchors forming robust gold–molecule–gold junctions. Here, we have also observed binary switching in dicationic viologen molecular junctions, demonstrating an electron injection-induced redox switching in single-molecule junctions. We attribute the difference in low- and high conductance states to a dicationic ground state and a radical cationic metastable state, respectively. Overall, this anchoring strategy and redox switching mechanism could constitute the basis for a new class of redox-activated single-molecule switches.

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

Oriented Electrostatic Effects on O 2 and CO 2 Reduction by a Polycationic Iron Porphyrin

Next-generation energy technologies require improved methods for rapid and efficient chemical-to-electrical energy transformations. One new approach has been to include atomically-positioned, electrostatic motifs in molecular catalysts to stabilize high-energy, charged intermediates. For example, an iron porphyrin bearing four cationic, ortho-N,N,N-trimethylanilinium groups (o-[N(CH 3 ) 3 ] + ) has recently been used to catalyze the complex, multi-step O 2 and CO 2 reduction reactions (ORR and CO 2 RR) with fast rates and at low overpotentials. The success of this catalyst is attributed, at least in part, to specific charge-charge interactions between the atomically-positioned o-[N(CH 3 ) 3 ] + groups and the bound substrate. However, by nature of the mono-ortho substitution pattern, there are four possible atropisomers of this metalloporphyrin and thus four unique electrostatic environments. This work reports that each of the four individual atropisomers catalyzes both the ORR and CO 2 RR with fast rates and low overpotentials. The maximum turnover frequencies (TOF max ) vary among the atropisomers, by a factor of 60 for the ORR and a factor of 5 for CO 2 RR. For the ORR, the αβαβ isomer is the fastest and has the highest overpotential, while for the CO 2 RR, the order is reversed and the αααα isomer is the fastest and has the highest overpotential. The role of charge-positioning is complex and can affect more than a single step such as CO 2 binding. These data offer a first-of-a-kind perspective on atomically positioned charge and highlight the significance of high charge density, rather than orientation, on the thermodynamics and kinetics of multistep molecular electrochemical transformations.

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

An electrostatic mechanism for Ca 2+ -mediated regulation of gap junction channels

Gap junction channels mediate intercellular signalling that is crucial in tissue development, homeostasis and pathologic states such as cardiac arrhythmias, cancer and trauma. To explore the mechanism by which Ca 2+ blocks intercellular communication during tissue injury, we determined the X-ray crystal structures of the human Cx26 gap junction channel with and without bound Ca 2+ . The two structures were nearly identical, ruling out both a large-scale structural change and a local steric constriction of the pore. Ca 2+ coordination sites reside at the interfaces between adjacent subunits, near the entrance to the extracellular gap, where local, side chain conformational rearrangements enable Ca 2+ chelation. Computational analysis revealed that Ca 2+ -binding generates a positive electrostatic barrier that substantially inhibits permeation of cations such as K + into the pore. Our results provide structural evidence for a unique mechanism of channel regulation: ionic conduction block via an electrostatic barrier rather than steric occlusion of the channel pore.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

Imaging electrostatically confined Dirac fermions in graphene quantum dots

Electrostatic confinement of charge carriers in graphene is governed by Klein tunnelling, a relativistic quantum process in which particle-hole transmutation leads to unusual anisotropic transmission at p-n junction boundaries. Reflection and transmission at these boundaries affect the quantum interference of electronic waves, enabling the formation of novel quasi-bound states. Here we report the use of scanning tunnelling microscopy to map the electronic structure of Dirac fermions confined in quantum dots defined by circular graphene p-n junctions. The quantum dots were fabricated using a technique involving local manipulation of defect charge within the insulating substrate beneath a graphene monolayer. Inside such graphene quantum dots we observe resonances due to quasi-bound states and directly visualize the quantum interference patterns arising from these states. Outside the quantum dots Dirac fermions exhibit Friedel oscillation-like behaviour. Bolstered by a theoretical model describing relativistic particles in a harmonic oscillator potential, our findings yield insights into the spatial behaviour of electrostatically confined Dirac fermions.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

An electrostatic spectral neighbor analysis potential for lithium nitride

Machine-learned interatomic potentials based on local environment descriptors represent a transformative leap over traditional potentials based on rigid functional forms in terms of prediction accuracy. However, a challenge in their application to ionic systems is the treatment of long-ranged electrostatics. Here, we present a highly accurate electrostatic Spectral Neighbor Analysis Potential (eSNAP) for ionic α-Li 3 N, a prototypical lithium superionic conductor of interest as a solid electrolyte or coating for rechargeable lithium-ion batteries. We show that the optimized eSNAP model substantially outperforms traditional Coulomb–Buckingham potential in the prediction of energies and forces, as well as various properties, such as lattice constants, elastic constants, and phonon dispersion curves. We also demonstrate the application of eSNAP in long-time, large-scale Li diffusion studies in Li 3 N, providing atomistic insights into measures of concerted ionic motion (e.g., the Haven ratio) and grain boundary diffusion. This work aims at providing an approach to developing quantum-accurate force fields for multi-component ionic systems under the SNAP formalism, enabling large-scale atomistic simulations for such systems.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Long range electrostatic forces in ionic liquids

Ionic liquids are pure salts that are liquid under ambient conditions. As liquids composed solely of ions, the scientific consensus has been that ionic liquids have exceedingly high ionic strengths and thus very short Debye screening lengths. However, several recent experiments from laboratories around the world have reported data for the approach of two surfaces separated by ionic liquids which revealed remarkable long range forces that appear to be electrostatic in origin. Evidence has accumulated demonstrating long range surface forces for several different combinations of ionic liquids and electrically charged surfaces, as well as for concentrated mixtures of inorganic salts in solvent. The original interpretation of these forces, that ionic liquids could be envisioned as “dilute electrolytes,” was controversial, and the origin of long range forces in ionic liquids remains the subject of discussion. Here we seek to collate and examine the evidence for long range surface forces in ionic liquids, identify key outstanding questions, and explore possible mechanisms underlying the origin of these long range forces. Long range surface forces in ionic liquids and other highly concentrated electrolytes hold diverse implications from designing ionic liquids for energy storage applications to rationalizing electrostatic correlations in biological self-assembly.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

DNA-caged nanoparticles via electrostatic self-assembly

DNA-modified nanoparticles enable DNA sensing and therapeutics in nanomedicine and are also crucial for nanoparticle self-assembly with DNA-based materials. However, methods to conjugate DNA to nanoparticle surfaces are limited, inefficient, and lack control. Inspired by DNA tile nanotechnology, we demonstrate a new approach to nanoparticle modification based on electrostatic attraction between negatively charged DNA tiles and positively charged nanoparticles. This approach does not disrupt nanoparticle surfaces and leverages the programmability of DNA nanotechnology to control DNA presentation. We demonstrated this approach using a variety of nanoparticles, including polymeric micelles, polystyrene beads, gold nanoparticles, and superparamagnetic iron oxide nanoparticles with sizes ranging from 5–20 nm in diameter. DNA cage formation was confirmed through transmission electron microscopy (TEM), neutralization of zeta potential, and a series of fluorescence experiments. DNA cages present “handle” sequences that can be used for reversible target attachment or self-assembly. Handle functionality was verified in solution, at the solid–liquid interface, and inside fixed cells, corresponding to applications in biosensing, DNA microarrays, and erasable immunocytochemistry. Finally, these experiments demonstrate the versatility of the electrostatic DNA caging approach and provide a new pathway to nanoparticle modification with DNA that will empower further applications of these materials in medicine and materials science.

60 APPLIED LIFE SCIENCES↗