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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Nonlinear low-frequency electrostatic wave dynamics in a two-dimensional quantum plasma

The problem of two-dimensional arbitrary amplitude low-frequency electrostatic oscillation in a quasi-neutral quantum plasma is solved exactly by elementary means. In such quantum plasmas we have treated electrons quantum mechanically and ions classically. The exact analytical solution of the nonlinear system exhibits the formation of dark and black solitons. Numerical simulation also predicts the possible periodic solution of the nonlinear system. Nonlinear analysis reveals that the system does have a bifurcation at a critical Mach number that depends on the angle of propagation of the wave. The small-amplitude limit leads to the formation of weakly nonlinear Kadomstev–Petviashvili solitons.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Finite grid instability and spectral fidelity of the electrostatic Particle-In-Cell algorithm

The origin of the Finite Grid Instability (FGI) is studied by resolving the dynamics in the 1D electrostatic Particle-In-Cell (PIC) model in the spectral domain at the single particle level and at the collective motion level. The spectral fidelity of the PIC model is contrasted with the underlying physical system or the gridless model. The systematic spectral phase and amplitude errors from the charge deposition and field interpolation are quantified for common particle shapes used in the PIC models. Lastly, it is shown through such analysis and in simulations that the lack of spectral fidelity relative to the physical system due to the existence of aliased spatial modes is the major cause of the FGI in the PIC model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Comparative investigations of multi-fidelity modeling on performance of electrostatically-actuated cracked micro-beams

Silicon is a commonly used material for the fabrication of beams for use in micro-electrical-mechanical systems (MEMS). Although silicon is a brittle material, it has been shown to accumulate fatigue damage at the micro-scale. Understanding the effect this has on the overall device performance is critical to the design of reliable devices. Analytical methods for modeling damage provide expedient results but are limited by broad modeling assumptions. Numerical models account for more detailed physical phenomena but can be computationally intensive. In this work, two different crack scenarios are modeled using both analytical techniques and 3D computational simulations. First, the effects of a single surface crack on the static deflection and natural frequency of an electrostatically actuated micro-beam are formulated and compared. Then, a new method for approximating damage associated with realistic distributed crack networks is formulated for use in an analytical model and numerical simulations. A method for utilizing experimentally derived crack statistics to inform the analytical and numerical distributed crack models is developed. Good agreement between the analytical and numerical models is obtained for both crack scenarios. Altogether, these models can be used to effectively simulate a variety of damage and fatigue behaviors in silicon-based MEMS devices.

42 ENGINEERING↗
DOE OSTI2014

Fluid preconditioning for Newton–Krylov-based, fully implicit, electrostatic particle-in-cell simulations

A recent proof-of-principle study proposes an energy- and charge-conserving, nonlinearly implicit electrostatic particle-in-cell (PIC) algorithm in one dimension [9]. The algorithm in the reference employs an unpreconditioned Jacobian-free Newton–Krylov method, which ensures nonlinear convergence at every timestep (resolving the dynamical timescale of interest). Kinetic enslavement, which is one key component of the algorithm, not only enables fully implicit PIC as a practical approach, but also allows preconditioning the kinetic solver with a fluid approximation. This study proposes such a preconditioner, in which the linearized moment equations are closed with moments computed from particles. Effective acceleration of the linear GMRES solve is demonstrated, on both uniform and non-uniform meshes. The algorithm performance is largely insensitive to the electron–ion mass ratio. Numerical experiments are performed on a 1D multi-scale ion acoustic wave test problem.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

An electrostatic Particle-In-Cell code on multi-block structured meshes

We present an electrostatic Particle-In-Cell (PIC) code on multi-block, locally structured, curvilinear meshes called Curvilinear PIC (CPIC). Multi-block meshes are essential to capture complex geometries accurately and with good mesh quality, something that would not be possible with single-block structured meshes that are often used in PIC and for which CPIC was initially developed. In spite of the structured nature of the individual blocks, multi-block meshes resemble unstructured meshes in a global sense and introduce several new challenges, such as the presence of discontinuities in the mesh properties and coordinate orientation changes across adjacent blocks, and polyjunction points where an arbitrary number of blocks meet. In CPIC, these challenges have been met by an approach that features: (1) a curvilinear formulation of the PIC method: each mesh block is mapped from the physical space, where the mesh is curvilinear and arbitrarily distorted, to the logical space, where the mesh is uniform and Cartesian on the unit cube; (2) a mimetic discretization of Poisson's equation suitable for multi-block meshes; and (3) a hybrid (logical-space position/physical-space velocity), asynchronous particle mover that mitigates the performance degradation created by the necessity to track particles as they move across blocks. The numerical accuracy of CPIC was verified using two standard plasma–material interaction tests, which demonstrate good agreement with the corresponding analytic solutions. And compared to PIC codes on unstructured meshes, which have also been used for their flexibility in handling complex geometries but whose performance suffers from issues associated with data locality and indirect data access patterns, PIC codes on multi-block structured meshes may offer the best compromise for capturing complex geometries while also maintaining solution accuracy and computational efficiency.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A deterministic verification strategy for electrostatic particle-in-cell algorithms in arbitrary spatial dimensions using the method of manufactured solutions

As simulations of kinetic plasmas continue to increase in scope and complexity, a rigorous and straightforward method for verifying particle-in-cell (PIC) implementations is necessary to ensure their correctness. Here, in this paper, we present a deterministic method for the rigorous verification of multidimensional, multispecies, electrostatic particle-in-cell codes based on the method of manufactured solutions. Specifically, we prove that rigorous verification is possible through the exclusive examination of errors of grid quantities (i.e., moments and/or fields), allowing for a very light-weight and non-intrusive implementation in existing PIC codes. This is a marked improvement over earlier PIC verification approaches (only demonstrated with one species in 1D-1V), which rely on the comparison of cumulative distribution functions, and are invasive on the code base, introduce additional stochastic noise, are significantly more computationally expensive, and lack rigorous convergence properties. Interestingly, we show that different grid quantities feature different rates of convergence with the number of particles and mesh size, impacting the verification process. These theoretical results are confirmed numerically with a multi-species 2D-2V particle-in-cell code, including the ability of the method to detect order reduction due to an incorrect implementation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2012

Influence of pH condition on colloidal suspension of exfoliated graphene oxide by electrostatic repulsion

A facile chemical process is described to produce graphene oxide utilizing a zwitterions amino acid intermediate from graphite oxide sheets. 11-aminoundecanoic acid molecules were protonated to intercalate molecules into the graphite oxide sheets to achieve ion exchange, and the carboxyl groups were then ionized in a NaOH solution to exfoliate the graphite oxide sheets. In this way, the produced graphene oxide nanosheets were stably dispersed in water. The delaminated graphene nanosheets were confirmed by XRD, AFM, and TEM. XRD patterns indicated the d{sub 002}-spacing of the graphite greatly increased from 0.380 nm and 0.870 nm. AFM and TEM images showed that the ordered graphite crystal structure of graphene nanosheets was effectively exfoliated by this method. The prepared graphene nanosheets films showed 87.1% transmittance and a sheet resistance of 2.1 Multiplication-Sign 10{sup 3} {Omega}/square. - Graphical abstract: A stable graphene oxide suspension could be quickly prepared by exfoliating a graphite oxide suspension by a host-guest electrostatic repulsion in aqueous solution. Highlights: Black-Right-Pointing-Pointer Graphene nanosheets were prepared by a zwitterions amino acid intermediate from graphite oxide. Black-Right-Pointing-Pointer 11-aminoundecanoic acid was protonated to intercalate molecules into the graphene oxide to achieve ion exchange. Black-Right-Pointing-Pointer The d{sub 002}-spacing of the graphite oxide greatly increased from 0.330 nm to 0.415 nm after 11-aminoundecanoic acid treatment.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Surface decoration through electrostatic interaction leading to enhanced reactivity: Low temperature synthesis of nanostructured chromium borides (CrB and CrB{sub 2})

The present study describes a novel low temperature route at ambient pressure for the synthesis of nanocrystalline chromium borides (CrB and CrB{sub 2}) without using any flux or additives. The favorable and intimate mixing of nanoparticles of chromium acetate (Cr source) and boron forms an active chromium–boron precursor which decomposes at much lower temperature (400 °C) to form CrB (which is ∼1000 °C less than the known ambient pressure synthesis). The chromium acetate nanoparticles (∼5 nm) decorate the larger boron particles (150–200 nm) due to electrostatic interactions resulting from opposing surface charges of boron (zeta potential:+48.101 mV) and chromium acetate (zeta potential:−4.021 mV) in ethanolic medium and is evident in the TEM micrographs. The above method leads to the formation of pure CrB film like structure at 400 °C and nanospheres (40–60 nm) at 600 °C. Also, chromium diboride (CrB{sub 2}) nanoparticles (25 nm) could be obtained at 1000 °C. - Graphical abstract: Variation of surface charge of reactants, precursor and the products, chromium borides (CrB and CrB{sub 2}). Highlights: ► Novel borothermal reduction process for synthesis of chromium boride. ► Significant lowering of reaction temperature to obtain nanocrystalline chromium boride. ► Enhanced reactivity due to appropriate surface interactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Photoelectrochemical properties of electrostatically self-assembled multilayer films formed by three bipolar hemicyanines and H{sub 4}SiW{sub 12}O{sub 40}

Graphical abstract: Display Omitted Highlight: ► Three self-assembled films of hemicyanines of and H{sub 4}SiW{sub 12}O{sub 40}. ► Uniformly deposited multilayers with reversible electrochemical activity. ► Large cathodic photocurrent densities of 0.36–1.02 μA/cm{sup 2} with IPCE of 0.75–0.98%. -- Abstract: The electrostatically self-assembled multilayer films of three bipolar hemicyanines with varied alkyl chain lengths were prepared by alternating adsorption of H{sub 4}SiW{sub 12}O{sub 40} and these hemicyanines, and characterized by UV–vis absorption spectroscopy, X-ray photoelectron spectroscopy and cyclic voltammetry. The results showed that these inorganic–organic composite films were uniformly deposited with good electrochemical activity. Photoelectrochemical investigations showed that the films exhibited large cathodic photocurrent densities of 0.36–1.02 μA/cm{sup 2} with the monochromatic incident photon-to-electron conversion efficiency of 0.75–0.98% while irradiated with 100 mW/cm{sup 2} polychromatic light (730 nm > λ > 325 nm) at an applied potential of −0.2 V vs. saturated calomel electrode, being strongly dependent on the alkyl chain lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Electrostatic limits on charge selectivity in ultrahigh charge density polymer membranes

Ion-exchange membranes (IEMs) with ultrahigh charge densities offer the promise of enhanced ion transport for electrochemical technologies, yet the fundamental limits of this membrane design strategy are not yet understood. In this work, we present a systematic study of bis(1-vinyl-3-imidazolium) cross-linked polymer membranes with fixed charge contents ranging from 6 to 9 mol/L[dry polymer], synthesized to isolate the effects of charge density at constant membrane water content. While ionic conductivity increases monotonically with increasing charge density, a sharp decline in charge selectivity is observed for the most densely charged membranes, defying conventional expectations. Structural, thermal, and mechanical analyses reveal a critical onset of network disruption and anomalous ion partitioning behavior in these densely charged membranes. With proper consideration of cross-linker geometry, these results are interpreted using Manning's counter-ion condensation theory, which suggests that closely packed charged cross-linkers amplify inter-chain electrostatic interactions and trigger excess counter-ion condensation. Our findings suggest that, beyond a threshold spacing between fixed charges, increased functionalization may harm rather than help charge selectivity of IEMs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Anti-electrostatic hydrogen-bonded tellurate dimers captured and stabilized by crystallization of a bis-iminoguanidinium salt

Anionic Te 2 O 6 (OH) 4 4– dimers have been captured by crystallization of a hydrated salt of glyoxal-bis-iminoguanidinium (GBIG), and structurally characterized by single-crystal X-ray diffraction and vibrational spectroscopy. The crystal structure reveals anti-electrostatic hydrogen-bonded chains of Te 2 O 6 (OH) 4 4– dimers, consisting of edge-sharing TeO 6 octahedra, stabilized by hydrogen bonding from the GBIG cations and the water molecules included in the crystal. FTIR spectroscopy confirms the presence of TeO 6 octahedra with characteristic Te–O stretching modes at 755 cm -1 and 689 cm -1 , while the observed stretching mode at 3459 cm-1 confirms the presence of axially-bonded hydroxyl groups. Raman spectroscopy and DFT calculations confirm the presence of the Te 2 O 6 (OH) 4 4– dimers in the crystalline phase and of the TeO(OH) 5 – monomers in solution.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Recent trends in all-organic polymer dielectrics for high-temperature electrostatic energy storage capacitors

Electrostatic energy storage (EES) capacitors are critical for renewable energy and high-power systems, driving the search for dielectric materials that combine superior electrical insulation, mechanical flexibility, low density, cost-effectiveness, and processability. Polymer-based dielectrics have emerged as leading candidates, particularly for high electric field applications. However, conventional polymers often fail to meet the demands of high-temperature environments due to increased electrical conductivity and reduced discharged energy density at elevated temperatures, resulting in energy loss and reduced performance. High glass transition temperature (T g) polymers show promise but require further optimization to enhance their energy storage capabilities under thermal and electrical stress. This review provides a comprehensive update on recent advancements in high-T g polymer-based dielectrics for EES capacitors, focusing on both intrinsic polymers and all-organic composites. It outlines key design principles, critical performance parameters, and innovative strategies—such as nanofiller doping, layered architectures, physical blending, and chemical crosslinking—to improve electrical, thermal, and mechanical properties. The review also highlights emerging trends, including the integration of machine learning algorithms to explore novel polymer structures and expand the chemical design space. By bridging the gap between academic research and industrial application, this review aims to accelerate the development of next-generation dielectric materials capable of balancing multiple performance metrics for high-temperature EES capacitors.

Xie, Zongliang↗
DOE OSTI2021

Geometric electrostatic particle-in-cell algorithm on unstructured meshes

We present a geometric particle-in-cell (PIC) algorithm on unstructured meshes for studying electrostatic perturbations with frequency lower than electron gyrofrequency in magnetized plasmas. In this method, ions are treated as fully kinetic particles and electrons are described by the adiabatic response. The PIC method is derived from a discrete variational principle on unstructured meshes. To preserve the geometric structure of the system, the discrete variational principle requires that the electric field is interpolated using Whitney 1-forms, the charge is deposited using Whitney 0-forms and the electric field is computed by discrete exterior calculus. The algorithm has been applied to study the ion Bernstein wave (IBW) in two-dimensional magnetized plasmas. The simulated dispersion relations of the IBW in a rectangular region agree well with theoretical results. In a two-dimensional circular region with fixed boundary condition, the spectrum and eigenmode structures of the IBW are obtained from simulations. We compare the energy conservation property of the geometric PIC algorithm derived from the discrete variational principle with that of previous PIC methods on unstructured meshes. The comparison shows that the new PIC algorithm significantly improves the energy conservation property.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2016

Loop Electrostatics Asymmetry Modulates the Preexisting Conformational Equilibrium in Thrombin

Thrombin exists as an ensemble of active (E) and inactive (E*) conformations that differ in their accessibility to the active site. Here we show that redistribution of the E*–E equilibrium can be achieved by perturbing the electrostatic properties of the enzyme. Removal of the negative charge of the catalytic Asp102 or Asp189 in the primary specificity site destabilizes the E form and causes a shift in the 215–217 segment that compromises substrate entrance. Solution studies and existing structures of D102N document stabilization of the E* form. A new high-resolution structure of D189A also reveals the mutant in the collapsed E* form. Furthermore, these findings establish a new paradigm for the control of the E*–E equilibrium in the trypsin fold.

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

Structural Snapshots of an Engineered Cystathionine-γ-lyase Reveal the Critical Role of Electrostatic Interactions in the Active Site

Enzyme therapeutics that can degrade l-methionine (l-Met) are of great interest as numerous malignancies are exquisitely sensitive to l-Met depletion. To exhaust the pool of methionine in human serum, we previously engineered an l-Met-degrading enzyme based on the human cystathionine-γ-lyase scaffold (hCGL-NLV) to circumvent immunogenicity and stability issues observed in the preclinical application of bacterially derived methionine-γ-lyases. To gain further insights into the structure–activity relationships governing the chemistry of the hCGL-NLV lead molecule, we undertook a biophysical characterization campaign that captured crystal structures (2.2 Å) of hCGL-NLV with distinct reaction intermediates, including internal aldimine, substrate-bound, gem-diamine, and external aldimine forms. Curiously, an alternate form of hCGL-NLV that crystallized under higher-salt conditions revealed a locally unfolded active site, correlating with inhibition of activity as a function of ionic strength. Subsequent mutational and kinetic experiments pinpointed that a salt bridge between the phosphate of the essential cofactor pyridoxal 5'-phosphate (PLP) and residue R62 plays an important role in catalyzing β- and γ-eliminations. Furthermore, our study suggests that solvent ions such as NaCl disrupt electrostatic interactions between R62 and PLP, decreasing catalytic efficiency.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Multioutput Convolutional Neural Network for Improved Parameter Extraction in Time-Resolved Electrostatic Force Microscopy Data

Time-resolved scanning probe microscopy methods, like time-resolved electrostatic force microscopy (trEFM), enable imaging of dynamic processes ranging from ion motion in batteries to electronic dynamics in microstructured thin film semiconductors for solar cells. Reconstructing the underlying physical dynamics from these techniques can be challenging due to the interplay of cantilever physics with the actual transient kinetics of interest in the resulting signal. Previously, quantitative trEFM used empirical calibration of the cantilever or feed-forward neural networks trained on simulated data to extract the physical dynamics of interest. Both these approaches are limited by interpreting the underlying signal as a single exponential function, which serves as an approximation but does not adequately reflect many realistic systems. Here, we present a multi-branched, multi-output convolutional neural network (CNN) that uses the trEFM signal in addition to the physical cantilever parameters as input. The trained CNN accurately extracts parameters describing both single-exponential and bi-exponential underlying functions, and more accurately reconstructs real experimental data in the presence of noise. This article demonstrates an application of physics-informed machine learning to complex signal processing tasks, enabling more efficient and accurate analysis of trEFM.

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

Implementation of the Molecular Electrostatic Potential over Graphics Processing Units

The molecular electrostatic potential (MEP) generated by quantum chemistry methods and Gaussian functions is evaluated over graphics processing units (GPUs). This implementation is based on full-range Rys polynomials with nodes and weights obtained in each thread of a GPU. For high angular moments, the corresponding integral is solved using a one dimension vertical recurrence relation. Thus, we computed the MEP with minimal approximations. We show that this implementation is stable and very efficient since the time consumed over GPUs is quite small compared with similar implementations over CPUs. The implementation was done by using CUDA-C programming techniques within the Graphics Processing Units for Atoms and Molecules (GPUAM) project, which has been designed to analyze quantum chemistry fields over heterogeneous computational resources. With this new scalar field GPUAM is a useful application for the quantum chemistry community, in particular for people interested in chemical reactivity analysis.

Cruz-Monterrosas, Julio-Cesar↗
DOE OSTI2015

Large-Scale First-Principles Molecular Dynamics Simulations with Electrostatic Embedding: Application to Acetylcholinesterase Catalysis

Enzymes are complicated solvated systems that typically require many atoms to simulate their function with any degree of accuracy. We have recently developed numerical techniques for large scale First-Principles molecular dynamics simulations and applied them to study the enzymatic reaction catalyzed by acetylcholinesterase. We carried out Density functional theory calculations for a quantum mechanical (QM) sub- system consisting of 612 atoms with an O(N) complexity finite-difference approach. The QM sub-system is embedded inside an external potential field representing the electrostatic effect due to the environment. We obtained finite temperature sampling by First-Principles molecular dynamics for the acylation reaction of acetylcholine catalyzed by acetylcholinesterase. Our calculations shows two energies barriers along the reaction coordinate for the enzyme catalyzed acylation of acetylcholine. In conclusion, the second barrier (8.5 kcal/mole) is rate-limiting for the acylation reaction and in good agreement with experiment.

59 BASIC BIOLOGICAL SCIENCES↗