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At least 1,549 records · Page 86
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Structure and dynamics of hydrodynamically interacting finite-size Brownian particles in a spherical cavity: Spheres and cylinders

The structure and dynamics of confined suspensions of particles of arbitrary shape are of interest in multiple disciplines from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an immersed-boundary general geometry Ewald-like method to capture lubrication and long-range hydrodynamics and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction, and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than 10%, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion toward the walls, and a sub-diffusive regime-caused by crowding-in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of pore size on water dynamics in mesoporous silica

Water confined in mesoporous silica plays a central role in its many uses ranging from gas sorption to nanoconfined chemical reactions. Here in this paper, the influence of pore diameter (2.5–5.4 nm) on water hydrogen bond (H-bond) dynamics in MCM41 and SBA15 mesoporous silicas is investigated using femtosecond infrared vibrational spectroscopy and molecular dynamics simulations on selenocyanate (SeCN-) anions dissolved in the pores. As shown recently, SeCN- spectral diffusion is a reliable probe of surrounding water H-bond structural motions. Additionally, the long CN stretch vibrational lifetime facilitates measurement of the full range of confined dynamics, which are much slower than in bulk water. The simulations shed light on quantitative details that are inaccessible from the spatially averaged observables. The dependence of SeCN- orientational relaxation and that of spectral diffusion on the distance from the silica interface are quantitatively described with an exponential decay and a smoothed step-function, respectively. The distance-dependence of both quantities is found to be independent of the diameter of the pores, and the spatial distribution of SeCN- is markedly non-uniform, reaching a maximum between the interface and the pore center. The results indicate that the commonly invoked two-state, or core–shell, model is a more appropriate description of spectral diffusion. Using these insights, we model the full time-dependence of the measured dynamics for all pore sizes and extract the “core” and “shell” dynamical correlation functions and SeCN- spatial probability distributions. The results are critically compared to those for water confined in reverse micelles.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Inflationary stimulated Raman scattering in shock-ignition plasmas

In the shock-ignition inertial confinement fusion scheme, high-intensity lasers propagate through an inhomogeneous coronal plasma, driving a shock designed to cause fuel ignition. During the high-intensity ignitor laser pulse, in the long scale length coronal plasma, back-scattered stimulated Raman scattering (SRS) is likely to be in the kinetic regime. In this work, we use one-dimensional particle-in-cell simulations to show that there is a non-linear frequency shift caused by kinetic effects, resulting in the growth of SRS in an inhomogeneous plasma far exceeding the predictions of fluid theory, the so-called inflationary SRS or iSRS. We find that iSRS occurs over a wide range of density scale lengths relevant to shock-ignition and other directly-driven inertial confinement fusion schemes. The presence of iSRS in shock-ignition plasmas has implications for the theoretical gains from shock-ignition inertial confinement fusion. Here, we quantify the intensity threshold for the onset of iSRS for shock-ignition relevant parameters.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Experimental study of the edge radial electric field in different drift configurations and its role in the access to H-mode at ASDEX Upgrade

The formation of the equilibrium radial electric field (Er) has been studied experimentally at ASDEX Upgrade (AUG) in L-modes of “favorable” (ion ∇ B-drift toward primary X-point) and “unfavorable” (ion ∇ B-drift away from primary X-point) drift configurations, in view of its impact on H-mode access, which changes with drift configurations. Edge electron and ion kinetic profiles and impurity velocity and mean-field Er profiles across the separatrix are investigated, employing new and improved measurement techniques. The experimental results are compared to local neoclassical theory as well as to a simple 1D scrape-off layer (SOL) model. It is found that in L-modes of matched heating power and plasma density, the upstream SOL Er and the main ion pressure gradient in the plasma edge are the same for either drift configurations, whereas the Er well in the confined plasma is shallower in unfavorable compared to the favorable drift configuration. The contributions of toroidal and poloidal main ion flows to Er, which are inferred from local neoclassical theory and the experiment, cannot account for these observed differences. Furthermore, it is found that in the L-mode, the intrinsic toroidal edge rotation decreases with increasing collisionality and it is co-current in the banana-plateau regime for all different drift configurations at AUG. This gives rise to a possible interaction of parallel Pfirsch–Schlüter flows in the SOL with the confined plasma. Thus, the different H-mode power threshold for the two drift configurations cannot be explained in the same way at AUG as suggested by LaBombard et al. [Phys. Plasmas 12, 056111 (2005)] for Alcator C-Mod. Finally, comparisons of Er profiles in favorable and unfavorable drift configurations at the respective confinement transitions show that also the Er gradients are all different, which indirectly indicates a different type or strength of the characteristic edge turbulence in the two drift configurations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Polarity-dependence of the nonlinear dielectric response in interfacial water

Molecular dynamics simulations are used to study the nonlinear dielectric responses of a confined aqueous film in a planar nanopore under perpendicular electric fields at varied voltages between confining graphene sheets. Dielectric saturation reminiscent of the bulk phase behavior is prevalent at very strong fields, whereas we observe a nonmonotonic permittivity dependence on the electric field at intermediate strengths where field-alignment and spontaneous polarization of interfacial water are of comparable magnitude. The coupling between the two effects results in distinct dielectric responses at opposite confinement walls. The normal component of both the differential dielectric constant and dielectric difference constant tensors averaged over the region closer to the wall under an incoming electric field (field pointing from the liquid to the solid phase) initially increases with the strength of the imposed field. The differential permittivity peaks at a field strength previously shown to offset the surface-induced orientation bias of hydration molecules at this wall. Further strengthening of the field results in a conventional saturation behavior. At the opposite wall (subject to outgoing field) and in the central region of the water slab, the nonlinear dielectric response resembles bulklike saturation. The conditions at the permittivity extremum coincide with the window of accelerated reorientation rates of interfacial water molecules under an incoming field we uncovered in earlier molecular dynamics analyses.

Chemistry↗
DOE OSTI2023

Self-consistent hopping theory of activated relaxation and diffusion of dilute penetrants in dense crosslinked polymer networks

We generalize a microscopic statistical mechanical theory of the activated dynamics of dilute spherical penetrants in glass-forming liquids to study the influence of crosslinking in polymer networks on the penetrant relaxation time and diffusivity over a wide range of temperature and crosslink fraction (f n ). Our calculations are relevant to recent experimental studies of a nm-sized molecule diffusing in poly-(n-butyl methacrylate) networks. The theory predicts the penetrant relaxation time increases exponentially with the glass transition temperature, T g (f n ), which grows roughly linearly with the square root of fn due to the coupling of local hopping to longer-range collective elasticity. Moreover, T g is also found to be proportional to a geometric confinement parameter defined as the ratio of the penetrant diameter to the mean network mesh size. The decoupling ratio of the penetrant and Kuhn segment alpha times displays a complex non-monotonic dependence on f n and temperature that is well collapsed based on the variable T g (f n )/T. A model for the penetrant diffusion constant that combines activated relaxation and entropic mesh confinement is proposed, which results in a significantly stronger suppression of mass transport with degree of effective supercooling than predicted for the penetrant alpha time. Furthermore, this behavior corresponds to a new network-based type of “decoupling” of diffusion and relaxation. In contrast to the diffusion of larger nanoparticles in high temperature rubbery networks, our analysis in the supercooled regime suggests that for the penetrants studied the mesh confinement effects are of secondary importance relative to the consequences of crosslink-induced slowing down of activated hopping of glassy physics origin.

Chemistry↗
DOE OSTI2023

The Zap Energy approach to commercial fusion

Zap Energy is a private fusion energy company developing the sheared-flow-stabilized (SFS) Z-pinch concept for commercial energy production. Spun out from the University of Washington, these experimental and computational efforts have resulted in devices with quasi-steady DD fusion yields above 109 per pulse. These devices support scaling toward energy breakeven on existing devices as well as beyond to commercially relevant engineering fusion gains. This article discusses the strategy behind Zap's development path, which is derived directly from the engineering and scientific elegance of the confinement method. Without need for external confinement or heating technologies, the SFS Z pinch relies on plasma self-organization. This compact magnetic confinement technology could, in turn, provide the basis for a cost-effective fusion power plant, vastly reduced in complexity from its competitors.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

The effect of pellet injection on turbulent transport in TJ-II

An improvement in confinement associated with the injection of pellets has been observed in TJ-II and other devices. By means of a simple model, we study here the modification of turbulent transport by the injection of pellets in TJ-II and how this modification affects the particle confinement time. The analysis of the results shows the relationship of the confinement improvement with the evolution of the shear flow due to turbulence, especially near low order rational surfaces. This work is based on pellet injections into the neutral beam injection heated phase of TJ-II plasmas. For this, single, double, or triple hydrogen pellet injection are considered and the post-injection evolution of selected plasma parameters are analyzed and compared.

Physics↗
DOE OSTI2024

A novel means to generate high pressure

Diamond anvil cells are the most popular means of generating pressures above 2 GPa. However, in many experiments, such as nuclear magnetic resonance and x-ray absorption, the metallic pressurizing gasket (which confines much of the sample) represents an occluding barrier that requires a low Z gasket material (e.g., Be), a split gasket, or other means to enable better coupling of the sample to electromagnetic radiation. In this paper, we demonstrate a novel method for generating high pressures that confines the sample just above the plane of the gasket by using a diamond with a laser hole drilled into the center of the tip. The sample is then confined by the hole, which is sealed by a flat gasket that fits over the hole. When load is applied to the diamonds, metal flows from the deformed gasket into the hole thereby pressurizing the sample similarly to how a piston pressurizes gas inside a cylinder. The pressurized sample is above the metallic gasket plane just inside the tip of the diamond, and thus easily accessible via x rays or visible light that skims just above the plane of the gasket providing an enhanced aperture of radiation collection. Furthermore, we have demonstrated the utility of this method by obtaining Raman spectra of SnC 2 O 4 and x-ray diffraction spectra of seleno-DL-cystine, all at high pressures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Elucidating ion capture and transport mechanisms of Preyssler anions in aqueous solutions using biased MACE-accelerated MD simulations

Equilibrium and biased multi-atomic cluster expansion (MACE) accelerated molecular dynamics (MD) simulations in aqueous solutions are performed to investigate the ion capture and transport mechanisms of the {P 5 W 30 } Preyssler anion (PA) as the smallest representative member of the extended polyoxometalate (POM) family with an internal cavity. The unique interatomic interactions present in the internal cavity vs the exterior of PA are carefully investigated using equilibrium MACE MD simulations for two representative Na(H 2 O)@PA and Na@PA complexes in aqueous solutions. Our careful analyses of radial distribution functions and coordination numbers show that the presence of confined water in Na(H 2 O)@PA has profound modulating effects on the nature of the interactions of the encapsulated ion with the oxygens of the PA cavity. Using well-converged MACE-accelerated multiple walker well-tempered metadynamics simulations with nanosecond timescales, two different associative (ion exchange) and dissociative (ion ejection) ion transport mechanisms were carefully investigated for Na + as one of the most abundant and representative ions present in seawater and saline solutions. By comparing systems with and without confined water, it was found that the presence of only one pre-encapsulated confined water in Na(H 2 O)@PA dramatically changes the free energy landscape of ion transport processes. It was also found that the contraction and dilation of the two windows present in PA directly influence the Na + and H 2 O transport. Furthermore, the results from this work are helpful, as they show a viable path toward tuning the ion exchange and transport phenomena in aqueous solutions of POM molecular clusters and frameworks.

25 ENERGY STORAGE↗
DOE OSTI2026

A novel method for thermal noise reduction, enabling measurements of broadband, low-amplitude electron temperature fluctuations using individual radiometer channels

A new analysis method has been developed for measurements of broadband, low-amplitude turbulent electron temperature fluctuations in fusion plasmas using individual radiometer channels of a correlation electron cyclotron emission diagnostic. This method takes advantage of differences in the correlation time of thermal noise compared to the correlation time of plasma fluctuations in fusion reactors. The validation of this single-channel method is demonstrated using comparisons with the standard dual-channel radiometer spectral decorrelation method for measurements of turbulent electron temperature fluctuations in the core and edge of low confinement (L), improved confinement (I), and high confinement (H)-mode plasmas at the ASDEX Upgrade tokamak.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Out-of-time-order correlators bridge classical transport and quantum dynamics

The out-of-time-order correlator (OTOC) has emerged as a central tool for quantifying decoherence across wide-ranging physical platforms. Here, we demonstrate its direct measurement in a classical ensemble using nuclear magnetic resonance with a modulated gradient spin echo sequence and extend the method into a multidimensional correlation to track exchange phenomena. Position is encoded through magnetic field gradients and momentum through the velocity autocorrelation function, enabling experimental access to OTOCs for proton motion confined within the self-similar lattice of the metal–organic framework MOF-808. Here, water confined to specified geometries within the MOF pores gives rise to spatially distinct diffusive eigenmodes with characteristic relative entropies. We demonstrate that periodic radio frequency driving combined with gradient modulation yields entropy evolution through the selection of distinct diffusion modes. Frequency-resolved diffusion spectra connect these entropy dynamics to classical heat exchange laws, revealing how operational features of quantum systems are mirrored in confined, macroscopic spin ensembles.

Fricke, Sophia N. [University of California, Berke↗
DOE OSTI2023

Wetting transition and fluid trapping in a microfluidic fracture

Immiscible fluid–fluid displacement in confined geometries is a fundamental process occurring in many natural phenomena and technological applications, from geological CO 2 sequestration to microfluidics. Due to the interactions between the fluids and the solid walls, fluid invasion undergoes a wetting transition from complete displacement at low displacement rates to leaving a film of the defending fluid on the confining surfaces at high displacement rates. While most real surfaces are rough, fundamental questions remain about the type of fluid–fluid displacement that can emerge in a confined, rough geometry. Here, we study immiscible displacement in a microfluidic device with a precisely controlled structured surface as an analogue for a rough fracture. We analyze the influence of the degree of surface roughness on the wetting transition and the formation of thin films of the defending liquid. We show experimentally, and rationalize theoretically, that roughness affects both the stability and dewetting dynamics of thin films, leading to distinct late-time morphologies of the undisplaced (trapped) fluid. Finally, we discuss the implications of our observations for geologic and technological applications.

42 ENGINEERING↗
DOE OSTI2024

Effects of interlayer spacing and applied pressure on the lanthanide transport in MoS 2 -based two-dimensional channels

Rare-earth elements (REEs) are critical to modern industry but difficult to separate due to their subtle and monotonic changes in physicochemical properties. MoS 2 -based two-dimensional (2D) materials offer novel opportunities for enhancing REE separation, exhibiting a distinct volcano-shaped transport performance distribution that peaks at Sm 3+ . However, the specific contributions of thermodynamic and kinetic factors to ion transport within 2D confinement remain unclear. In this study, we conducted a series of non-equilibrium all-atom molecular dynamics (MD) simulations to explore the effects of interlayer spacing and external pressure on the transport of lanthanide ions in Å-scale acetate functionalized 2D MoS 2 (MoS 2 -COOH) channels. We examined ion entry and permeation rates, water flux, dehydration, and binding modes. The simulation results reveal that the transport trends of lanthanide ions are jointly driven by the dehydration degree and the relative-binding strengths of ions to water and to the acetate within the 2D channels. Notably, the dehydration pattern of lanthanide ions during permeation is closely linked to kinetic factors. Overall, this study provides a detailed atomistic understanding of the mechanisms underlying lanthanide ion transport under confinement. These findings point to the significant potential for tuning confinement and chemical functionalization within Å-scale channels for more efficient REE separation.

2D channels↗
DOE OSTI2022

Investigation of core impurity transport in DIII-D diverted negative triangularity plasmas

Abstract Tokamak operation at negative triangularity has been shown to offer high energy confinement without the typical disadvantages of edge pedestals (Marinoni et al 2021 Nucl. Fusion 61 116010). In this paper, we examine impurity transport in DIII-D diverted negative triangularity experiments. Analysis of charge exchange recombination spectroscopy reveals flat or hollow carbon density profiles in the core, and impurity confinement times consistently shorter than energy confinement times. Bayesian inferences of impurity transport coefficients based on laser blow-off injections and forward modeling via the Aurora package (Sciortino et al 2021 Plasma Phys. Control. Fusion 63 112001) show core cross-field diffusion to be higher in L-mode than in H-mode. Impurity profile shapes remain flat or hollow in all cases. Inferred radial profiles of diffusion and convection are compared to neoclassical, quasilinear gyrofluid, and nonlinear gyrokinetic simulations. Heat transport is observed to be better captured by reduced turbulence models with respect to particle transport. State-of-the-art gyrokinetic modeling compares favorably with measurements across multiple transport channels. Overall, these results suggest that diverted negative triangularity discharges may offer a path to a highly-radiative L-mode scenario with high core performance.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Nonlinear second order electromagnetic gyrokinetic theory for a tokamak plasma

The steep plasma pressure gradient that forms at the edge of the high confinement, H-mode regime of tokamak operation provides free energy to drive electromagnetic micro-instabilities that are widely believed to influence the transport processes in this so-called pedestal region. This high pressure gradient also provides a high current density (bootstrap current), known to influence ballooning mode stability and to be important for driving kink modes in the ideal magneto-hydrodynamic plasma model (so-called peeling-ballooning modes). Furthermore, efficient, steady state future tokamak power plants must operate with a large bootstrap current in the core and especially concerning spherical tokamaks, confinement will be influenced by electromagnetic turbulence. To accommodate these important situations, conventional electromagnetic gyrokinetic theory is extended to incorporate neoclassical effects in the equilibrium drives, allowing $B_{\vartheta} ~ B_0$ (B0 is the confining magnetic field, and $B_{\vartheta}$ is its poloidal component). This provides a global gyrokinetic model that self-consistently captures the consequences of large bootstrap current fractions on the equilibrium distribution functions.

kink modes↗
DOE OSTI2024

Characterization and controllability of radiated power via extrinsic impurity seeding in strongly negative triangularity plasmas in DIII-D

Experiments with extrinsic impurity seeding in strongly negative triangularity shapes in DIII-D achieved radiated power fractions (relative to input power) of up to ≈85% total radiation and ≈55% core radiation in steady-operating conditions. The relationship between core and total radiation was sensitive to impurity species and input power. Attempts to reach higher radiation levels via higher impurity flows resulted in radiative collapse disruptions. Nitrogen, neon, argon, and krypton were tested. Injection was by gas puffing, usually controlled by feeding back real-time estimates for core or total radiating fractions ($P_\textrm{rad} / P_\textrm{input}$). Argon and krypton were controlled by feeding back total radiating fraction, whereas neon was controlled by feeding back the core radiating fraction, due to the lower efficiency of neon as a divertor radiator. Nitrogen flows were pre-programmed. Reasonable total $P_\textrm{rad}$ control target following was achieved with argon or krypton. Control was more challenging with the neon/core radiation configuration, which was more prone to slow response and overshooting of the control target. Poor particle removal contributed to the control challenge: neon particle inventory within the last closed flux surface was roughly constant for up to 1 s (the longest duration tested) after neon injection was halted. However, separate experiments with laser-blow off of non-recycling impurities measured a short impurity confinement time, on the scale of the energy confinement time of ∼100 ms. Modeling with the Aurora impurity transport simulation matched experimental neon density profiles with full recycling (R = 1.0) and weak pumping but predicted rapid decreases in neon inventory if pumping were increased or recycling decreased. This indicates that changes outside the confined plasma (adding a well-placed pump) would improve controllability for all highly recycling species.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Global gyro-kinetic ion temperature gradient and trapped electron mode turbulence modelling in X -point geometry in negative and positive triangularity

Comparative modelling of ion temperature gradient (ITG)/trapped electron mode (TEM) turbulence in negative (NT) and positive (PT) triangularity plasma shapes was done using the nonlinear global full-f gyrokinetic particle code JOREK-GK in the realistic X-point tokamak geometry including the Scrape Off Layer (SOL) for TCV and DIII-D parameters. A comparison of JOREK-GK code with the gyrokinetic codes GS2 and GENE was done using NT/PT triangularity TCV L-modes parameters showing good agreement between codes in linear growth rates and clear beneficial effect of NT as compared to PT. Global non-linear modelling of the ITG/TEM saturated turbulence for realistic DIII-D NT pulses was done and compared with numerically constructed PT equilibrium with the same plasma profiles. Existence of longer correlation length of density fluctuations in PT compared to NT was demonstrated. Stronger and more sheared zonal flows are generated via Reynolds stress in NT compared to PT. These factors are stabilizing for TEM/ITG turbulence in NT and lead to smaller heat fluxes and heat conductivities in NT compared to PT configuration. Weak dependence of plasma confinement on collisionality and plasma rotation was found in modelling of DIII-D NT shots similar to the experiment. The confinement scaling with normalized ion gyro-radius ρ* was estimated both for NT and PT. Bohm-like scaling was obtained in both configurations, however with better confinement for NT compared to PT which could be favourable factor for reactor size machines.

ITG↗