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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Colloidal Stability of PFSA-Ionomer Dispersions. Part I. Single-Ion Electrostatic Interaction Potential Energies

Charged colloidal particles neutralized by a single counterion are increasingly important for many emerging technologies. Attention here is paid specifically to hydrogen fuel cells and water electrolyzers whose catalyst layers are manufactured from a perfluorinated sulfonic acid polymer (PFSA) suspended in aqueous/alcohol solutions. Partially dissolved PFSA aggregates, known collectively as ionomers, are stabilized by the electrostatic repulsion of overlapping diffuse double layers consisting of only protons dissociated from the suspended polymer. We denote such double layers containing no added electrolyte as "single ion". Size-distribution predictions build upon interparticle interaction potential energies from the Derjaguin-Landau-Verwey-Overbeek (DLVO) formalism. However, when only a single counterion is present in solution, classical DLVO electrostatic potential energies no longer apply. Accordingly, here a new formulation is proposed to describe how single-counterion diffuse double layers interact in colloidal suspensions. Part II (Srivastav, H.; Weber, A. Z.; Radke, C. J. Langmuir 2024 DOI: 10.1021/acs.langmuir.3c03904) of this contribution uses the new single-ion interaction energies to predict aggregated size distributions and the resulting solution pH of PFSA in mixtures of n-propanol and water. A single-counterion diffuse layer cannot reach an electrically neutral concentration far from a charged particle. Consequently, nowhere in the dispersion is the solvent neutral, and the diffuse layer emanating from one particle always experiences the presence of other particles (or walls). Thus, in addition to an intervening interparticle repulsive force, a backside osmotic force is always present. With this new construction, we establish that single-ion repulsive pair interaction energies are much larger than those of classical DLVO electrostatic potentials. The proposed single-ion electrostatic pair potential governs dramatic new dispersion behavior, including dispersions that are stable at a low volume fraction but unstable at a high volume fraction and finite volume-fraction dispersions that are unstable with fine particles but stable with coarse particles. Finally, the proposed single-counterion electrostatic pair potential provides a general expression for predicting colloidal behavior for any charged particle dispersion in ionizing solvents with no added electrolyte.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Characteristics of auroral electron acceleration regions observed by Atmosphere Explorer C

Satellite measurements of electron precipitation and ion drift velocities showed that electron acceleration regions (or inverted V's) in the 1200 to 1800 MLT quadrant exhibit the following systematic behavior: electron distribution functions in the accelerated region can be well described by Maxwellian primary electron beams accelerated through an electrostatic potential; the typical inverted V latitudinal structure is always observed in the accelerated regions, the electrostatic potential reaching a maximum and consequently decreasing to near zero over distances of 100 to 250 km; the Maxwellian temperature of the primary electron beam increases systematically with increasing electrostatic potential; rather weak acceleration regions, characterized by values of the electrostatic potential below 1 keV and values of the Maxwellian temperature between 100 and 350 eV, occur in the cusp and in the highest-latitude portion of the dusk side electron precipitation zone.

Burch, J. L.↗
DOE OSTI2021

Protein C-GeM: A Coarse-Grained Electron Model for Fast and Accurate Protein Electrostatics Prediction

The electrostatic potential (ESP) is a powerful property for understanding and predicting electrostatic charge distributions that drive interactions between molecules. In this study, we compare various charge partitioning schemes including fitted charges, density-based quantum mechanical (QM) partitioning schemes, charge equilibration methods, and our recently introduced coarse-grained electron model, C-GeM, to describe the ESP for protein systems. Furthermore, when benchmarked against high quality density functional theory calculations of the ESP for tripeptides and the crambin protein, we find that the C-GeM model is of comparable accuracy to ab initio charge partitioning methods, but with orders of magnitude improvement in computational efficiency since it does not require either the electron density or the electrostatic potential as input.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Bacterial Membranes Are More Perturbed by the Asymmetric Versus Symmetric Loading of Amphiphilic Molecules

Characterizing the biophysical properties of bacterial membranes is critical for understanding the protective nature of the microbial envelope, interaction of biological membranes with exogenous materials, and designing new antibacterial agents. Presented here are molecular dynamics simulations for two cationic quaternary ammonium compounds, and the anionic and nonionic form of a fatty acid molecule interacting with a Staphylococcus aureus bacterial inner membrane. The effect of the tested materials on the properties of the model membranes are evaluated with respect to various structural properties such as the lateral pressure profile, lipid tail order parameter, and the bilayer’s electrostatic potential. Conducting asymmetric loading of molecules in only one leaflet, it was observed that anionic and cationic amphiphiles have a large impact on the Staphylococcus aureus membrane’s electrostatic potential and lateral pressure profile as compared to a symmetric distribution. Nonintuitively, we find that the cationic and anionic molecules induce a similar change in the electrostatic potential, which points to the complexity of membrane interfaces, and how asymmetry can induce biophysical consequences. Finally, we link changes in membrane structure to the rate of electroporation for the membranes, and again find a crucial impact of introducing asymmetry to the system. Understanding these physical mechanisms provides critical insights and viable pathways for the rational design of membrane-active molecules, where controlling the localization is key.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Gamma radiation sterilization of N95 respirators leads to decreased respirator performance

In response to personal protective equipment (PPE) shortages in the United States due to the Coronavirus Disease 2019, two models of N95 respirators were evaluated for reuse after gamma radiation sterilization. Gamma sterilization is attractive for PPE reuse because it can sterilize large quantities of material through hermetically sealed packaging, providing safety and logistic benefits. The Gamma Irradiation Facility at Sandia National Laboratories was used to irradiate N95 filtering facepiece respirators to a sterilization dose of 25 kGy(tissue). Aerosol particle filtration performance testing and electrostatic field measurements were used to determine the efficacy of the respirators after irradiation. Both respirator models exhibited statistically significant decreases in particle filtering efficiencies and electrostatic potential after irradiation. The largest decrease in capture efficiency was 40–50% and peaked near the 200 nm particle size. The key contribution of this effort is correlating the electrostatic potential change of individual filtration layer of the respirator with the decrease filtration efficiency after irradiation. This observation occurred in both variations of N95 respirator that we tested. Electrostatic potential measurement of the filtration layer is a key indicator for predicting filtration efficiency loss.

36 MATERIALS SCIENCE↗
DOE OSTI2025

The influence of protein electrostatics on potential inversion in flavoproteins

Biology uses relatively few electron-transfer cofactors, tuning their potentials, electronic couplings, and reorganization energies to carry out the required chemistry. It is remarkable that the potential ordering of two-electron transfer active flavins can be normal (first oxidation at low potential and second oxidation at high potential) or inverted, and the gap between the potentials can be as large as one volt. Analysis based on structural bioinformatics and electrostatics indicates that the ordering of the flavin redox potential is influenced by protein electrostatics. In all 36 flavoproteins examined, the introduction of a negative charge near the flavin in silico increases the extent of potential inversion (by lowering the electrochemical potential of the second electron-transfer step); the introduction of a positive charge near the flavin favors normally ordered potentials. We also find that the addition of positive charges increases the electrochemical potential for the naturally occurring one-electron transition in flavodoxins (between deprotonated hydroquinone and neutral semiquinone) and also increases the second one-electron transition in bifurcating flavins (between anionic semiquinone and fully oxidized flavin). Finally, we find that proximity of a proton acceptor, notably conserved arginine, supports proton-coupled electron transfer because it may act as a proton acceptor, promoting potential inversion. This key arginine residue may enable two-electron transfer chemistry by promoting the proton-coupled electron transfer process over the pure electron transfer process, suggesting how a protein's flavin environment may influence one- or two-electron chemistry in flavoproteins.

Singh, Niven [Duke Univ., Durham, NC (United State↗
DOE OSTI2021

Recent progress on neoclassical impurity transport in stellarators with implications for a stellarator reactor

Accumulation of impurities in the core of the plasma is a potential problem for any fusion reactor, and is thought to be especially problematic for stellarators. We use the collisional transport code SFINCS to calculate, in a reactor stellarator scenario, the effects of flux-surface electrostatic potential variation on tungsten transport. The potential variation is found to have a large effect on the transport, reversing the sign of the transport coefficients related to the radial electric field and the bulk ion temperature gradient, and also increasing the magnitude of the former by two orders of magnitude. We optimize the electrostatic potential variation to minimize impurity accumulation, resulting in a 20%–50% reduction of the inward impurity flux. Furthermore, we investigate whether the electrostatic potential variation caused by fast particles due to ion-cyclotron resonance heating can be used to reduce the impurity accumulation, but find the effect to be small in the cases considered.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Insights into solvent and surface charge effects on Volmer step kinetics on Pt (111)

Abstract The mechanism of pH-dependent hydrogen oxidation and evolution kinetics is still a matter of significant debate. To make progress, we study the Volmer step kinetics on platinum (111) using classical molecular dynamics simulations with an embedded Anderson-Newns Hamiltonian for the redox process and constant potential electrodes. We investigate how negative electrode electrostatic potential affects Volmer step kinetics. We find that the redox solvent reorganization energy is insensitive to changes in interfacial field strength. The negatively charged surface attracts adsorbed H as well as H + , increasing hydrogen binding energy, but also trapping H + in the double layer. While more negative electrostatic potential in the double layer accelerates the oxidation charge transfer, it becomes difficult for the proton to move to the bulk. Conversely, reduction becomes more difficult because the transition state occurs farther from equilibrium solvation polarization. Our results help to clarify how the charged surface plays a role in hydrogen electrocatalysis kinetics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Altered morphology and diffusivity of water confined in MXenes: Machine learning–accelerated computations combined with experiments

Nanoconfined water exhibits unique properties compared to bulk water due to limited quantities, frustrated hydrogen bonding, and surface interactions, which are fundamental for energy storage and transport applications. We integrate machine learning–accelerated ab initio molecular dynamics with x-ray diffraction (XRD) and inelastic neutron scattering (INS) to systematically analyze the thermodynamic and dynamic behavior of water confined between functionalized (-F, -O, and -OH) two-dimensional (2D) Ti 3 C 2 T x MXene layers. As water intercalates between layers, the interlayer spacing exhibits layer-dependent staging characteristics. The water polarization can be flipped by the count and morphology of intercalated molecules interacting with MXene surface groups, resulting in varying electrostatic potential profiles. On the basis of interfacial electrostatic potential, hydrogen bond lifetime, and molecular orientation, we establish a linear combination of exponential model describing water diffusivity. These computational insights align well with experimental x-ray and neutron measurements, suggesting strategies for tuning water morphology and transport by tailoring MXene surface chemistry and water content for electrochemical energy storage and nanofluidic applications.

Tang, Jiawei [Southeast Univ., Nanjing (China)] (O↗
NASA NTRS1989

LEO high voltage solar array arcing response model, continuation 5

The modeling of the Debye Approximation electron sheaths in the edge and strip geometries was completed. Electrostatic potentials in these sheaths were compared to NASCAP/LEO solutions for similar geometries. Velocity fields, charge densities and particle fluxes to the biased surfaces were calculated for all cases. The major conclusion to be drawn from the comparisons of our Debye Approximation calculations with NASCAP-LEO output is that, where comparable biased structures can be defined and sufficient resolution obtained, these results are in general agreement. Numerical models for the Child-Langmuir, high-voltage electron sheaths in the edge and strip geometries were constructed. Electrostatic potentials were calculated for several cases in each of both geometries. Velocity fields and particle fluxes were calculated. The self-consistent solution process was carried through one cycle and output electrostatic potentials compared to NASCAP-type input potentials.

Metz, Roger N.↗
DOE OSTI2022

DFT-based QM/MM with Particle-Mesh Ewald for Direct, Long-Range Electrostatic Embedding

In this work, we present a DFT-based, QM/MM implementation with long-range electrostatic embedding achieved by direct real-space integration of the particle mesh Ewald (PME) computed electrostatic potential. The key transformation is the interpolation of the electrostatic potential from the PME grid to the DFT quadrature grid, from which integrals are easily evaluated utilizing standard DFT machinery. We provide benchmarks of the numerical accuracy with choice of grid size and real-space corrections, and demonstrate that good convergence is achieved while introducing nominal computational overhead. Furthermore, the approach requires only small modification to existing software packages, as is demonstrated with our implementation in the OpenMM and Psi 4 software. After presenting convergence benchmarks, we evaluate the importance of long-range electrostatic embedding in three solute/solvent systems modeled with QM/MM. Water and BMIM/BF 4 ionic liquid were considered as "simple" and "complex" solvents respectively, with water and p-phenylenediamine (PPD) solute molecules treated at QM level of theory. While electrostatic embedding with standard real-space truncation may introduce negligible error for simple systems such as water solute in water solvent, errors become more significant when QM/MM is applied to complex solvents such as ionic liquids. An extreme example is the electrostatic embedding energy for oxidized PPD in BMIM/BF 4 for which real-space truncation produces severe error even at 2-3 nm cutoff distances. This latter example illustrates that utilization of QM/MM to compute redox potentials within concentrated electrolytes/ionic media requires carefully chosen long-range electrostatic embedding algorithms, with our presented algorithm providing a general and robust approach.

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

Scaling of silicon nanoparticle growth in low temperature flowing plasmas

Low temperature plasmas are an emerging method to synthesize high quality nanoparticles (NPs). An established and successful technique to produce NPs is using a capacitively coupled plasma (CCP) in cylindrical geometry. Although a robust synthesis technique, optimizing or specifying NP properties using CCPs, is challenging. In this paper, results from a computational investigation for the growth of silicon NPs in flowing inductively coupled plasmas (ICPs) using Ar/SiH 4 gas mixtures of up to a few Torr are discussed. ICPs produce more locally constrained and quiescent plasma potentials. These positive plasma potentials produce an electrostatic trap for negatively charged NPs, which can significantly extend the residence time of NPs in the plasma, which in turn provides a controllable period for particle growth. The computational platforms used in this study consist of a two-dimensional plasma hydrodynamics model, a three-dimensional nanoparticle growth and trajectory tracking model, and a molecular dynamics simulation for deriving reactive sticking coefficients of silane radicals on Si NPs. Trends for the nanoparticle growth as a function of SiH 4 inlet fraction, gas residence time, energy deposition per particle, pressure, and reactor diameter are discussed. The general path for particle synthesis is the trapping of small NPs in the positive electrostatic potential, followed by entrainment in the gas flow upon reaching a critical particle size. Optimizing or controlling NP synthesis then depends on the spatial distribution of plasma potential, the density of growth species, and the relative time that particles spend in the electrostatic trap and flowing through higher densities of growth species upon leaving the trap.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1991

Particle flows to shape and voltage surface discontinuities in the electron sheath surrounding a high voltage solar array in LEO

This paper discusses the numerical modeling of electron flows from the sheath surrounding high positively biased objects in LEO (Low Earth Orbit) to regions of voltage or shape discontinuity on the biased surfaces. The sheath equations are derived from the Two-fluid, Warm Plasma Model. An equipotential corner and a plane containing strips of alternating voltage bias are treated in two dimensions. A self-consistent field solution of the sheath equations is outlined and is pursued through one cycle. The electron density field is determined by numerical solution of Poisson's equation for the electrostatic potential in the sheath using the NASCAP-LEO relation between electrostatic potential and charge density. Electron flows are calculated numerically from the electron continuity equation. Magnetic field effects are not treated.

Metz, Roger N.↗
NASA NTRS1986

On the brightness variations of Comet Halley at large heliocentric distances

Sporadic variations of its intrinsic brightness of up to 500 percent, with time scales as short as a few hours, has been exhibited by Halley's comet at large heliocentric distances (11-8 AU). It is shown that many of these brightness enhancements are closely correlated to the encounter of high-speed solar wind streams by the comet. It is proposed that during such periods, the night side of the comet gets charged to numerically large negative electrostatic potentials, with consequent electrostatic levitation and blow-off of fine charged dust grains lying on it. This gives rise to the observed brightness variations.

Flammer, K. R.↗
DOE OSTI2024

Role of electrostatic perturbation on kinetic resistive wall mode with application to spherical tokamak

Abstract A more complete non-perturbative magnetohydrodynamic (MHD)-kinetic hybrid formulation is developed by including the perturbed electrostatic potential δφ in the particle Lagrangian. The fluid-like counter-parts of the hybrid equations, in the Chew-Goldberger-Low high-frequency limit, are also derived and utilized to test the new toroidal implementation in the MARS-K code. Application of the updated non-perturbative hybrid model for a high- β spherical tokamak plasma in MAST finds that the perturbed electrostatic potential generally plays a minor role in the n = 1 ( n is the toroidal mode number) resistive wall mode instability. The effect of δφ is largely destabilizing, with the growth rate of the instability increased by several (up to 20) percent as compared to the case without including δφ . A similar relative change is also obtained for the kinetic-induced resonant field amplification effect at high- β in the MAST plasma considered. The updated capability of the MARS-K code allows quantitative exploration of drift kinetic effects on various MHD instabilities and the antenna-driven plasma response where the electrostatic perturbation, coupled to magnetic perturbations, may play important roles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1992

Cumulative atomic multipole moments complement any atomic charge model to obtain more accurate electrostatic properties

The quality of several atomic charge models based on different definitions has been analyzed using cumulative atomic multipole moments (CAMM). This formalism can generate higher atomic moments starting from any atomic charges, while preserving the corresponding molecular moments. The atomic charge contribution to the higher molecular moments, as well as to the electrostatic potentials, has been examined for CO and HCN molecules at several different levels of theory. The results clearly show that the electrostatic potential obtained from CAMM expansion is convergent up to R-5 term for all atomic charge models used. This illustrates that higher atomic moments can be used to supplement any atomic charge model to obtain more accurate description of electrostatic properties.

NASA Discipline Number 52-20↗
NASA NTRS2018

A Hybrid Electrostatic Retarding Potential Analyzer for the Measurement of Plasmas at Extremely High Energy Resolution

Many space plasmas (especially electrons generated in planetary ionospheres) exhibit fine-detailed structures that are challenging to fully resolve with the energy resolution of typical space plasma analyzers (10% → 20%). While analyzers with higher resolution have flown, generally this comes at the expense of sensitivity and temporal resolution. We present a new technique for measuring plasmas with extremely high energy resolution through the combination of a top-hat Electrostatic Analyzer (ESA) followed by an internally mounted Retarding Potential Analyzer (RPA). When high resolutions are not required, the RPA is grounded, and the instrument may operate as a typical general-purpose plasma analyzer using its ESA alone. We also describe how such an instrument may use its RPA to remotely vary the geometric factor (sensitivity) of a top hat analyzer, as was performed on the New Horizons Solar Wind at Pluto and MAVEN SupraThermal and Thermal Ion Composition instruments. Finally, we present results from laboratory testing of our prototype, showing that this technique may be used to construct an instrument with 1.6% energy resolution, constant over all energies and angles.

Collinson, Glyn A.↗
NASA NTRS1987

On the noncoplanarity of the magnetic field within a fast collisionless shock

Within the magnetic ramp of fast collisionless plasma shocks observed with spacecraft instruments and simulated numerically, the magnetic field undergoes an excursion out of the plane of coplanarity. This rotation is consistently in the direction such that the electrostatic potential jump across the shock, as measured in the de Hoffman-Teller frame of the reference (HTF), is about 2-6 times smaller than the electrostatic potential jump measured in the normal incidence frame. The preferred direction is consistent with a basic whistler mode transition between the upstream and downstream orientations. The potential jump in the HTF is considerably smaller than the change in bulk flow energy across the shock, confirming the recent suggestion that magnetic forces contribute importantly to the slowing of the plasma in that frame. A further consequence is that suprathermal particles leaking back into the upstream region across the shock do not gain much energy from the cross-shock electric field.

Thomsen, M. F.↗