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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 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Significantly increased Raman enhancement on defect-rich O-incorporated 1T-MoS 2 nanosheets

Improving charge transfer is the key to the performance of non-noble metal semiconductor-based surface enhanced Raman scattering (SERS) substrates. In this work, the O-incorporated 1T-MoS 2 nanosheets with rich sulfur defects (ID-MoS 2 ) are obtained by simple calcination of 1T-MoS 2 nanosheets in air atmosphere. Using rhodamine 6G (R6G) as typical probe molecules, ID-MoS 2 nanosheets show ultrahigh Raman enhancement effects with an enhancement factor of 1.24 × 10 7 due to sulfur defects and O incorporation in the 1T-MoS 2 lattice. First-principle density functional theory calculations suggest that the existence of sulfur defects and O incorporation significantly increase the Fermi energy level (E f ) and electronic density of states of ID-MoS 2 . Furthermore, O incorporation can enhance the interactions between the substrate and the adsorbed molecules through electrostatic and hydrogen bonding. All these improve the charge transfer resonance and result in the remarkable SERS activity of ID-MoS 2 nanosheets. This is the first study on the increasing SERS performance of semiconductor substrates by simultaneously employing defect and dopant incorporation. This study provides an approach to optimize the performance of semiconductor-based SERS substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Effects of hydrogen isotope species on ITG microturbulence in LHD

Abstract The linear and nonlinear effects of hydrogen isotope species on ion temperature gradient (ITG) instability in the Large Helical Device (LHD) stellarator are studied using radially global gyrokinetic simulation. We found that the coupling range of linear toroidal harmonics depends on the ion mass of the hydrogen isotope. The growth rates of ITG mode are almost the same for H, D, and T plasmas, indicating a gyro-Bohm scaling of ion-mass dependence. The nonlinear electrostatic simulations show that the zonal flow breaks the radially elongated eigenmode structures and reduces the size of the turbulence eddies, which suppresses the turbulence and the ion heat transport in the LHD. The turbulence amplitude without the zonal flow is almost the same for H, D, and T plasmas, while it decreases with increasing ion mass of the hydrogen isotope when the zonal flow is present. The reduction of the turbulent transport with larger ion mass is mostly due to the enhancement of zonal flows by larger ion mass. The ion heat conductivity deviates from the gyro-Bohm scaling for both cases with and without the zonal flow.

Physics↗
DOE OSTI2020

Experimental Demonstration of Hadron Beam Cooling Using Radio-Frequency Accelerated Electron Bunches

Cooling of beams of gold ions using electron bunches accelerated with radio-frequency systems was recently experimentally demonstrated in the Relativistic Heavy Ion Collider at Brookhaven National Laboratory. Such an approach is new and opens the possibility of using this technique at higher energies than possible with electrostatic acceleration of electron beams. The challenges of this approach include generation of electron beams suitable for cooling, delivery of electron bunches of the required quality to the cooling sections without degradation of beam angular divergence and energy spread, achieving the required small angles between electron and ion trajectories in the cooling sections, precise velocity matching between the two beams, high-current operation of the electron accelerator, as well as several physics effects related to bunched-beam cooling. Here we report on the first demonstration of cooling hadron beams using this new approach.

43 PARTICLE ACCELERATORS↗
DOE OSTI2020

Strain-dependent luminescence and piezoelectricity in monolayer transition metal dichalcogenides

The modification of optical and electronic properties of transition metal dichalcogenides via mechanical deformation has been widely studied. Their ability to withstand large deformations before rupture has enabled large tunability of the bandgap, and further, the spatially varying strain has been shown to control the spatial distribution of the bandgap and lead to effects such as carrier funneling. Monolayer transition metal dichalcogenides exhibit a significant piezoelectric effect that could couple to a spatially inhomogeneous strain distribution to influence electronic and optical behavior. We investigate both experimentally and theoretically an example case of photoluminescence in structures with a strain distribution similar to that employed in single-photon emitters but generated here via nanoindentation. Using a mechanical model for strain induced by nanoindentation, we show that piezoelectricity can result in charge densities reaching 10 12 e/cm 2 and can generate electrostatic potential variations on the order of ±0.1 V across the suspended monolayer. We analyze the implications of these results for luminescence and exciton transport in monolayer transition metal dichalcogenides with spatially varying strain.

42 ENGINEERING↗
DOE OSTI2021

High frequency impedance characteristics of a tunable microplasma device

Computational studies on high frequency impedance characteristics of a microplasma device are reported. While microplasma is ignited using a primary excitation signal, frequency response of plasma impedance is determined by a secondary high frequency probe signal with significantly lower voltage amplitude such that it does not influence the plasma parameters. Here, the computational model utilizing the drift–diffusion approximation is first validated by comparing with experimental data for microplasmas ignited at pressures ranging from 1 to 5 Torr. In spite of quantitative discrepancies, good overall agreement is obtained between the measured frequency response of impedance of the discharge. Comparisons are also presented for various plasma parameters including mean electron number density, sheath thickness, mean electron temperature, and collision frequency that were inferred from the impedance measurements. The computational model is then used to perform simulations of near-atmospheric pressure microplasmas with the probe signal frequency ranging from 3 to 20 GHz. The simulations demonstrate the presence of a resonance frequency at which the impedance vanishes. More importantly, it is shown that this resonant frequency can be tuned effectively by suitably modifying the operating parameters (gap size, pressure, and excitation voltage). The simulated impedance characteristics are used to determine the effective plasma inductance and capacitance using a non-linear fitting approach, thereby showing the dependence of these electrical parameters on the plasma operating conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Mixed lipid bilayers enable enhanced stability and activity retention of Lipase A in low-pH environments

Lipase A (LipA) from Bacillus subtilis is a versatile and industrially relevant enzyme, but its activity is compromised under acidic conditions due to aggregation and deactivation. In this study, we investigated the use of mixed lipid bilayers to stabilize and improve activity retention of LipA at low pH. Attachment to lipid bilayers, particularly those containing cationic lipids, greatly enhanced the long-term stability of LipA in acidic conditions while also leading to improvements in activity. Tethering to cationic bilayers not only shifted the apparent pH activity profile toward more acidic conditions, but also significantly enhanced activity retention upon incubation at pH 6. Notably, this protective effect persisted even without direct tethering, indicating that reversible, non-covalent interactions with the bilayer surface are sufficient for long-term stability. Circular dichroism further revealed that the secondary structure of LipA was retained, while dynamic light scattering suggested that activity loss in solution was primarily due to aggregation of the native state. Together, these findings support a model in which lipid bilayers mitigate aggregation and stabilize LipA through transient interactions and electrostatic modulation of the local surface environment. Furthermore, this approach exemplifies a simple, tether-free strategy for enhancing enzyme performance in acidic or destabilizing conditions, with implications for biocatalysis, biosensing, and therapeutic delivery.

Biocatalysis↗
DOE OSTI2020

The α-synuclein hereditary mutation E46K unlocks a more stable, pathogenic fibril structure

Aggregation of α-synuclein is a defining molecular feature of Parkinson’s disease, Lewy body dementia, and multiple systems atrophy. Hereditary mutations in α-synuclein are linked to both Parkinson’s disease and Lewy body dementia; in particular, patients bearing the E46K disease mutation manifest a clinical picture of parkinsonism and Lewy body dementia, and E46K creates more pathogenic fibrils in vitro. Understanding the effect of these hereditary mutations on α-synuclein fibril structure is fundamental to α-synuclein biology. We therefore determined the cryo-electron microscopy (cryo-EM) structure of α-synuclein fibrils containing the hereditary E46K mutation. The 2.5-Å structure reveals a symmetric double protofilament in which the molecules adopt a vastly rearranged, lower energy fold compared to wild-type fibrils. We propose that the E46K misfolding pathway avoids electrostatic repulsion between K46 and K80, a residue pair which form the E46-K80 salt bridge in the wild-type fibril structure. We hypothesize that, under our conditions, the wild-type fold does not reach this deeper energy well of the E46K fold because the E46-K80 salt bridge diverts α-synuclein into a kinetic trap—a shallower, more accessible energy minimum. The E46K mutation apparently unlocks a more stable and pathogenic fibril structure.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Energy transport analysis of NSTX plasmas with the TGLF turbulent and NEO neoclassical transport models

This work presents a study of plasma transport at low aspect ratio on the National Spherical Torus Experiment tokamak, where the turbulent and neoclassical energy fluxes calculated by the quasilinear Trapped Gyro Landau Fluid (TGLF) model and the multi species drift-kinetic Neoclassical solver (NEO) are validated against experimental data. The turbulent energy transport of two plasma discharges, one in the L-mode confinement regime and another in the H-mode regime, is dominated by electrostatic drift-wave instabilities, while the ion heat transport has a significant neoclassical contribution. The data analysis workflow is described in detail to understand how the variations of mapping and fitting of experimental data affect the power balance solution and subsequent flux-matching plasma profile predictions with the TGYRO solver. On average, the predicted plasma profiles are consistent with experimental data. However, the solutions are sensitive to various input parameters, including boundary conditions, and the electron-ion coupling. Linear gyrokinetic stability analysis demonstrates close agreement of the real frequencies of unstable modes between TGLF and CGYRO gyrokinetic simulations, but higher growth rates are predicted by TGLF, especially for the H-mode case. Estimates of the low-k modes' contributions to the total flux are consistent with linear stability analysis and the E × B suppression of turbulence in TGLF simulations with the SAT1 saturation model, while the SAT2 saturation model over-predicts the low-k modes' contribution in the H-mode case. Moreover, the results with SAT1 model are consistent with power balance analysis, which indicates only neoclassical ion energy fluxes inside ρ < 0.4 in the L-mode case and $\rho \unicode{x2A7D} 0.7$ in the H-mode case. The presence of multi-scale turbulence and ion-scale driven zonal flow mixing effects are also observed in TGLF scans of the electron turbulent heat flux over a range of temperature gradients and the electron-ion temperature ratio, which could explain the strong model sensitivity to variations of input parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Simulation of an inductively coupled plasma with a two-dimensional Darwin particle-in-cell code

A two-dimensional particle-in-cell code for the simulation of low-frequency electromagnetic processes in laboratory plasmas has been developed. The code uses the Darwin method omitting the electromagnetic wave propagation. The Darwin method separates the electric field into solenoidal and irrotational parts. The solenoidal electric field is calculated with a new algorithm based on the equation for the electric field vorticity. The system of linear equations in the new algorithm is readily solved using a standard iterative method. The irrotational electric field is the electrostatic field calculated with the direct implicit algorithm. The code is verified by reproducing the two-stream instability, electron electromagnetic waves, and shear Alfvén waves. The code is applied to simulate an inductively coupled plasma with the driving current flowing around the plasma region. In this simulation, a ring of dense plasma forms at the initial stage but then the density becomes maximal in the center and decays monotonically toward the walls. The skin effect is in the transitional mode between local and non-local, and the electron velocity distribution function is non-Maxwellian.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

MAS: A versatile Landau-fluid eigenvalue code for plasma stability analysis in general geometry

We have developed a new global eigenvalue code, Multiscale Analysis for plasma Stabilities (MAS), for studying plasma problems with wave toroidal mode number (n) and frequency (ω) in a broad range of interest in general tokamak geometry, based on a five-field Landau-fluid description of thermal plasmas. Beyond keeping the necessary plasma fluid response, we further retain the important kinetic effects including diamagnetic drift, ion finite Larmor radius, finite parallel electric field (E||), ion and electron Landau resonances in a self-consistent and non-perturbative manner without sacrificing the attractive efficiency in computation. The physical capabilities of the code are evaluated and examined in the aspects of both theory and simulation. In theory, the comprehensive Landau-fluid model implemented in MAS can be reduced to the well-known ideal MHD model, electrostatic ion-fluid model, and drift-kinetic model in various limits, which clearly delineates the physics validity regime. In simulation, MAS has been well benchmarked with theory and other gyrokinetic and kinetic-MHD hybrid codes in a manner of adopting the unified physical and numerical framework, which covers the kinetic Alfv\'en wave (KAW), ion sound wave (ISW), low-n kink, high-n ion temperature gradient mode (ITG) and kinetic ballooning mode (KBM). Moreover, MAS is successfully applied to model the Alfv\'en eigenmode (AE) activities in DIII-D discharge #159243, which faithfully captures the frequency sweeping of reversed shear Alfv\'en eigenmode (RSAE), the tunneling damping of toroidal Alfv\'en eigenmode (TAE), as well as the polarization characteristics of kinetic beta-induced Alfv\'en eigenmode (KBAE) and beta-induced Alfv\'en-acoustic eigenmode (BAAE) being consistent with former gyrokinetic theory and simulation. With respect to the key progress contributed to the community, MAS has the advantage of combining rich physics ingredients, realistic global geometry and high computation efficiency together for plasma stability analysis in linear regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Bispectral analysis of broadband turbulence and geodesic acoustic modes in the T-10 tokamak

Local fluctuations of electrostatic potential, poloidal electric field, magnetic potential and electron density are simultaneously measured in the T-10 tokamak by a heavy ion beam probe (HIBP) having a five-slit energy analyser, which allows an estimate of the turbulent particle flux and $\boldsymbol {E}\times \boldsymbol {B}$ rotation velocity in the off-minor-axis gradient zone of the toroidal plasma column. The high spatial and temporal resolution of the modern multichannel HIBP makes it an effective tool to study plasma oscillations. Motivated by previous work that has documented time-resolved interactions between measured plasma parameters using correlation analysis (coherence of $E_{\textrm {pol}}$ and density $n_e$ , and cross-phase), a new result from bicorrelation analysis (bicoherence of magnetic potential $A_\zeta$ and density $n_e$ , and biphase) is reported for documenting the evidence of wave–wave coupling and energy transfer associated with the interaction between geodesic acoustic modes (GAM) and broadband, quasi-coherent modes.

Physics↗
DOE OSTI2020

Enhancing Graphene Plasmonic Device Performance via its Dielectric Environment

Graphene plasmons provide a compelling avenue toward chip-scale dynamic tuning of infrared light. Dynamic tunability emerges through controlled alterations in the optical properties of the system defining graphene’s plasmonic dispersion. Typically, electrostatic induced alterations of the carrier concentration in graphene working in conjunction with mobility have been considered the primary factors dictating plasmonic tunability. We find here that the surrounding dielectric environment also plays a primary role, dictating not just the energy of the graphene plasmon but so too the magnitude of its tuning and spectral width. To arrive at this conclusion, poles in the imaginary component of the reflection coefficient are used to efficiently survey the effect of the surrounding dielectric on the tuning of the graphene plasmon. By investigating several common polar materials, optical phonons (i.e., the Reststrahlen band) of the dielectric substrate are shown to appreciably affect not only the plasmon’s spectral location but its tunability, and its resonance shape as well. In particular, tunability is maximized when the resonances are spectrally distant from the Reststrahlen band, whereas sharp resonances (i.e., high-Q) are achievable at the band’s edge. Overall, these observations both underscore the necessity of viewing the dielectric environment in aggregate when considering the plasmonic response derived from two-dimensional materials and provide heuristics to design dynamically tunable graphene-based infrared devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Nanostructuring and Underscreening of Bisalt Electrolytes with Dual-Anion Effects: Insights from Small-Angle Scattering Prepeak Analysis

Using small-angle neutron scattering, we studied the nanostructure of a prototypical D(H)-bonded network electrolyte, alkaline sodium aluminate bisalt, at concentrations up to solute volume fraction of ~0.5. Analysis of the structure factor prepeak at 0.1 < Q < 1.0 Å-1 showed that its evolution is associated with nanoscopic species distribution in water-anion network., with differences in characteristic distance d between OD- and Al(OD)4- anions related to their distinct sizes and interactions. When the solute volume fraction approached 0.5, a common/maximum value of ~4.5 Å was found for the correlation length ? that characterizes the electrostatic force in concentrated electrolyte solution before precipitation occurred. This implies that the solutions’ morphology and behavior at high concentrations may be governed by geometric factors, rather than the chemistry of the specific anion. Furthermore, the scaling of ? with concentration yielded an exponent of 1.25(1), suggesting that ? is limited to a few Å. By combining the current observations of structural heterogeneity at the nanoscale, with dynamic heterogeneity at the microscopic scale from our previous quasi-elastic neutron scattering study, we have established a structural origin of local “caging” and restricted structural relaxation processes. These local solvent-solute interactions not only control dynamics heterogeneity in concentrated electrolytes but also are responsible for crystallization processes in industrial setting, such as aluminum production and radioactive waste treatment.

Wang, Hsiu-Wen↗
DOE OSTI2020

Crossover from Rouse to Reptation Dynamics in Salt-Free Polyelectrolyte Complex Coacervates

Considerable interest in the dynamics and rheology of polyelectrolyte complex coacervates has been motivated by their industrial application as viscosity modifiers. A central question is the extent to which classical Rouse and reptation models can be applied to systems where electrostatic interactions play a critical role on the thermodynamics. By relying on molecular simulations, we present a direct analysis of the crossover from Rouse to reptation dynamics in salt-free complex coacervates as a function of chain length. This crossover shifts to shorter chain lengths as electrostatic interactions become stronger, which corresponds to the formation of denser coacervates. To distinguish the roles of Coulomb interactions and density, here we compare the dynamics of coacervates to those of neutral, semidilute solutions at the same density. Both systems exhibit a universal dynamical behavior in the connectivity-dominated (subdiffusion and normal diffusion) regimes, but the monomer relaxation time in coacervates is much longer and increases with increasing Bjerrum length. This is similar to the cage effect observed in glass-forming polymers, but the local dynamical slowdown is caused here by strong Coulomb attractions (ion pairing) between oppositely charged monomers. Our findings provide a microscopic framework for the quantitative understanding of coacervate dynamics and rheology.

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

Enhanced active-site electric field accelerates enzyme catalysis

In this study, the design and improvement of enzymes based on physical principles remain challenging. Here we demonstrate that the principle of electrostatic catalysis can be leveraged to substantially improve a natural enzyme’s activity. We enhanced the active-site electric field in horse liver alcohol dehydrogenase by replacing the serine hydrogen-bond donor with threonine and replacing the catalytic Zn 2+ with Co 2+ . Based on the electric field enhancement, we make a quantitative prediction of rate acceleration—50-fold faster than the wild-type enzyme—which was in close agreement with experimental measurements. The effects of the hydrogen bonding and metal coordination, two distinct chemical forces, are described by a unified physical quantity—electric field, which is quantitative, and shown here to be additive and predictive. These results suggest a new design paradigm for both biological and non-biological catalysts.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Extreme radiation emission regime for electron beams in strong focusing ion channels and undulators

A fundamental comparison between a magnetic undulator and an ion channel, or betatron, radiation from relativistic electrons is presented. While conventional theories nominally range from the undulator (𝐾 <1) to the wiggler (𝐾 >1) regime, they are only applicable for sufficiently large Lorentz factors (𝛾 0 ≫𝐾). They therefore do not account for high 𝐾/𝛾 0 cases, for which we show that particle trajectories and radiation characteristics strongly deviate from the linear predictions in both magnetic undulators and ion channels. This problem arises from the fundamental differences between a magnetostatically and electrostatically induced oscillation. A reformulation of both the ion channel betatron wavelength and amplitude, as well as the same parameters in a magnetic undulator, permits us to compare cases with equivalent oscillation period and amplitude in the two different scenarios. The notable differences in spectral features of the two radiation mechanisms can then be addressed via numerical simulations of single particle as well as full beam dynamics. Additionally, we identify and quantify a novel transverse orbit precession effect in ion channels for particles with initial angular momentum relative to the device axis. This effect, which is significant in cases of strong transverse kinetic energy oscillations, alters both the radiation divergence and the beam emittance. In this paper, we present this new theoretical framework and compare its results with numerical simulation applied to realizable experimental tests of such radiation sources.

Frazzitta, Andrea [University of Rome “La Sapienza↗
DOE OSTI2021

Discrete ion stochastic continuum overdamped solvent algorithm for modeling electrolytes

In this paper we develop a methodology for the mesoscale simulation of strong electrolytes. The methodology is an extension of the fluctuating immersed-boundary approach that treats a solute as discrete Lagrangian particles that interact with Eulerian hydrodynamic and electrostatic fields. In both algorithms the immersed-boundary method of Peskin is used for particle-field coupling. Hydrodynamic interactions are taken to be overdamped, with thermal noise incorporated using the fluctuating Stokes equation, including a "dry diffusion" Brownian motion to account for scales not resolved by the coarse-grained model of the solvent. Long-range electrostatic interactions are computed by solving the Poisson equation, with short-range corrections included using an immersed-boundary variant of the classical particle-particle particle-mesh technique. Also included is a short-range repulsive force based on the Weeks-Chandler-Andersen potential. This methodology is validated by comparison to Debye-Hückel theory for ion-ion pair correlation functions, and Debye-Hückel-Onsager theory for conductivity, including the Wien effect for strong electric fields. In each case, good agreement is observed, provided that hydrodynamic interactions at the typical ion-ion separation are resolved by the fluid grid.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗