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At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Hydrogen and deuterium permeation in Hastelloy N

Hastelloy N was chosen as the fluoride salt-contacting structural material for the Molten Salt Reactor Experiment due to its excellent compatibility with the fuel salt FLiBe. FLiBe is currently investigated for several advanced fusion and fission reactor concepts where tritium generation in the FLiBe is anticipated. Knowledge of hydrogen transport properties through Hastelloy N is important to understand how tritium would permeate through this material and result in an unintentional release. In this study, the hydrogen and deuterium permeability, diffusivity, and solubility were measured from 500 to 700 °C at a primary-side pressure of 10 kPa in a well-characterized sample of Hastelloy N. The prepared polycrystalline Hastelloy N had C and O impurities present on the surface. These impurities were investigated using Auger Emission Spectroscopy and Ar depth profiling. Here, the adventitious C was removed upon the first Ar sputter cycle whereas O persisted deeper into the sample. For permeation experiments, applied deuterium pressures ranged from 13 Pa to 100 kPa and deuterium transport remained in the diffusion-limited regime (J ∝ P 0.5 ) throughout the pressure range examined. Two methods are employed to measure the effective hydrogen and deuterium diffusivity: rise and decline. The decline method produced improved statistical model fits for calculating the effective diffusion coefficient compared to the rise method. The resultant transport properties compared well to published values for other nickel alloys.

08 HYDROGEN↗
DOE OSTI2014

An exact and efficient first passage time algorithm for reaction–diffusion processes on a 2D-lattice

We present an exact and efficient algorithm for reaction–diffusion–nucleation processes on a 2D-lattice. The algorithm makes use of first passage time (FPT) to replace the computationally intensive simulation of diffusion hops in KMC by larger jumps when particles are far away from step-edges or other particles. Our approach computes exact probability distributions of jump times and target locations in a closed-form formula, based on the eigenvectors and eigenvalues of the corresponding 1D transition matrix, maintaining atomic-scale resolution of resulting shapes of deposit islands. We have applied our method to three different test cases of electrodeposition: pure diffusional aggregation for large ranges of diffusivity rates and for simulation domain sizes of up to 4096×4096 sites, the effect of diffusivity on island shapes and sizes in combination with a KMC edge diffusion, and the calculation of an exclusion zone in front of a step-edge, confirming statistical equivalence to standard KMC simulations. The algorithm achieves significant speedup compared to standard KMC for cases where particles diffuse over long distances before nucleating with other particles or being captured by larger islands.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Enhanced 1 H-X D-HMQC performance through improved 1 H homonuclear decoupling

The sensitivity of solid-state NMR experiments that utilize 1 H zero-quantum heteronuclear dipolar recoupling, such as D-HMQC, is compromised by poor homonuclear decoupling. This leads to a rapid decay of recoupled magnetization and an inefficient recoupling of long-range dipolar interactions, especially for nuclides with low gyromagnetic ratios. We investigated the use, in symmetry-based 1 H heteronuclear recoupling sequences, of a basic R element that was principally designed for efficient homonuclear decoupling. By shortening the time required to suppress the effects of homonuclear dipolar interactions to the duration of a single inversion pulse, spin diffusion was effectively quenched and long-lived recoupled coherence lifetimes could be obtained. Furthermore we show, both theoretically and experimentally, that these modified sequences can yield considerable sensitivity improvements over the current state-of-the-art methods and applied them to the indirect detection of 89Y in a metal-organic framework.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2017

Beam Echoes in the Presence of Coupling [Slides]

Beam echoes provide a new way of measuring diffusion in particle beams. We seek to develop the theory further to understand how many factors influence the echo strength and profile. – Explore beam echoes in 2D with coupling effects – Explore beam echoes in 2D with diffusion effects – Explore beam echoes with both coupling and diffusion effects. Eventual goal is to provide recommendations to IOTA (Integrable Optics Test Accelerator) for upcoming echo experiment.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

An integration factor method for stochastic and stiff reaction–diffusion systems

Stochastic effects are often present in the biochemical systems involving reactions and diffusions. When the reactions are stiff, existing numerical methods for stochastic reaction diffusion equations require either very small time steps for any explicit schemes or solving large nonlinear systems at each time step for the implicit schemes. Here we present a class of semi-implicit integration factor methods that treat the diffusion term exactly and reaction implicitly for a system of stochastic reaction–diffusion equations. Our linear stability analysis shows the advantage of such methods for both small and large amplitudes of noise. Direct use of the method to solving several linear and nonlinear stochastic reaction–diffusion equations demonstrates good accuracy, efficiency, and stability properties. This new class of methods, which are easy to implement, will have broader applications in solving stochastic reaction–diffusion equations arising from models in biology and physical sciences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Charge balance functions for heavy-ion collisions at energies available at the CERN Large Hadron Collider

Heavy-ion collisions at the Large Hadron Collider provide the conditions to investigate regions of quark-gluon plasma that reach higher temperatures and that persist for longer periods of time compared with collisions at the Relativistic Heavy Ion Collider. This extended duration allows correlations from charge conservation to better separate during the quark-gluon plasma phase, and thus be better distinguished from correlations that develop during the hadron phase or during hadronization. Here, charge balance functions binned by relative rapidity and azimuthal angle and indexed by species are considered. A detailed theoretical model that evolves charge correlations throughout the entirety of an event is compared with preliminary results from the ALICE Collaboration. The comparison with experiment provides insight into the evolution of the chemistry and diffusivity during the collision. A ratio of balance functions is proposed to better isolate the effects of diffusion and thus better constrain the diffusivity.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Effect of melittin on water diffusion and membrane structure in DMPC lipid bilayers

Quasielastic neutron scattering (QENS) is well suited for studying the dynamics of water in proximity to supported membranes whose structure can be characterized by atomic force microscopy (AFM). Here we use QENS to investigate the effect of an adsorbed peptide (melittin) on water diffusion near a single-supported zwitterionic membrane (DMPC). Measurements of the incoherent elastic neutron intensity as a function of temperature provide evidence of bulk-like water freezing onto the melittin, which AFM images indicate coalesces into peptide-lipid domains as the peptide concentration increases. Analysis of the QENS spectra indicates that, at sufficiently high melittin concentrations, a water component diffusing more slowly than bulk-like water first freezes onto the bound melittin.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Diffusion and Flow of CO{sub 2} in Carbon Anode for Aluminium Smelting

Using a well-made carbon anode with the right porosity characteristics is essential to the successful operation of a Hall–Héroult cell. Bubble generation at this carbon anode and its contribution to the overall voltage drop in aluminum production holds significant potential for reducing overpotential and improving energy savings. This voltage drop is believed to be greatly influenced by the gas diffusion in the anode carbon, for which there are a limited number of measurements to correlate with the carbon anode properties. In the present study, the CO{sub 2} gas diffusion characteristics were first investigated via measuring anode porosity using mercury intrusion porosimetry (MIP) for different samples with different permeability. Second, diffusion experiments were conducted by flowing CO{sub 2} gas into the anode sample at elevated temperatures (up to 960 °C). The impact of temperature, average pore size, and permeability on the diffusion coefficient was investigated. The diffusion coefficient was consequently calculated by curve fitting using diffusion theories. The value obtained varied from 1.38 × 10{sup −6} to 7.89 × 10{sup −6} m{sup 2}/s. A high diffusion coefficient was measured in the carbon sample with larger average pore size and higher permeability. It was found that anomalous diffusion behavior in the temperature range 600 °C to 960 °C was caused by convective flow effects, different diffusion mechanisms, and the Boudouard reaction for these carbon anode samples. Furthermore, by plotting the measured diffusion coefficient against average pore size and permeability, an increasing trend of diffusivity with an increase in pore size and permeability was observed.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Organic Linker Effect on the Growth and Diffusion of Cu Clusters in a Metal–Organic Framework

One reason that metal nanoparticles encapsulated in metal-organic frameworks are of interest is that confinement effects on the particle size and shape may lead to superior catalytic activity. The interior of a metal–organic framework has the possibility to influence nucleation and aggregation of metal nanoparticles and to strongly affect their in situ shape and electronic properties. We apply density functional theory and ab initio molecular dynamics (AIMD) to model the nucleation and diffusion of Cun (n = 1–19) clusters on the tetratopic 1,3,6,8-(p-benzoate)pyrene (TBAPy 4– ) linkers of NU-1000 frameworks. We find that Cu atoms and Cu clusters are stabilized by the TBAPy linker, especially by the edge site of aromatic rings. The stabilization increases when the Cu cluster interacts with two linkers. We confirmed the most favorable site for Cu cluster adsorption as the window site that connects the c pore and the triangular pore. A Pt atom is found to bind much more strongly than a Cu atom on the TBAPy linker, and AIMD simulations show that this promotes Pt atom diffusion from the center of a Cu 15 cluster to the interface between the linker and the cluster. The strong interaction between a Pt atom and a linker is attributed to the greater metal-to-linker charge transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Towards universal unfolding of detector effects in high-energy physics using denoising diffusion probabilistic models

Correcting for detector effects in experimental data, particularly through unfolding, is critical for enabling precision measurements in high-energy physics. However, traditional unfolding methods face challenges in scalability, flexibility, and dependence on simulations. We introduce a novel approach to multidimensional object-wise unfolding using conditional Denoising Diffusion Probabilistic Models (cDDPM). Our method utilizes the cDDPM for a non-iterative, flexible posterior sampling approach, incorporating distribution moments as conditioning information, which exhibits a strong inductive bias that allows it to generalize to unseen physics processes without explicitly assuming the underlying distribution. Our results highlight the potential of this method as a step towards a "universal" unfolding tool that reduces dependence on truth-level assumptions, while enabling the unfolding of a wide range of measured distributions with improved adaptability and accuracy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Thermal diffusivity determination using heterodyne phase insensitive transient grating spectroscopy

The elastic and thermal transport properties of opaque materials may be measured using transient grating spectroscopy (TGS) by inducing and monitoring periodic excitations in both reflectivity and surface displacement. The “phase grating” response encodes both properties of interest, but complicates quantitative analysis by convolving temperature dynamics with surface displacement dynamics. Hence, thermal transport characteristics are normally determined using the “amplitude grating” response to isolate the surface temperature dynamics. Yet, this signal character requires absolute heterodyne phase calibration and contains no elastic property information. Here, a method is developed by which phase grating TGS measurements may be consistently analyzed to determine thermal diffusivity with no prior knowledge of the expected properties. To demonstrate this ability, the wavelength-dependent 1D effective thermal diffusivity of pure germanium is measured using this type of response and found to be consistent with theoretical predictions made by solving the Boltzmann transport equation. This ability to determine the elastic and thermal properties from a single set of TGS measurements will be particularly advantageous for new in situ implementations of the technique being used to study dynamic materials systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Ni coarsening under humid atmosphere in the electrode of solid oxide cells: A combined study of density-functional theory and phase-field modeling

Ni coarsening in solid oxide cell (SOC) electrodes is known to be significantly faster under a humid atmosphere. The underlying mechanisms, though, have not been fully understood. In this work, we examine the surface diffusion of Ni(OH) x by a combination of density-functional theory and phase-field modeling. Here, density-functional theory is used to evaluate the adsorption and diffusion of the Ni(OH) x species on Ni (111) surface, and the results are used to obtain the effective surface diffusivity of Ni versus steam and hydrogen gas partial pressures. This diffusivity is used as an input for a phase-field model to investigate the Ni coarsening in SOC electrodes. It is found that Ni(OH) x formed through chemical reaction cannot accelerate coarsening unless an extremely high steam to hydrogen ratio is reached. However, if Ni(OH) x is formed through electrochemical reactions near triple phase boundaries (TPBs), surface diffusion of Ni(OH) x may cause faster Ni coarsening in fuel cell mode under a large overpotential. Specifically, surface diffusion of Ni(OH) may be comparable to or faster than that of Ni under an overpotential that is large but still possible under fuel cell operating conditions.

25 ENERGY STORAGE↗
DOE OSTI2023

Methane mass transfer in mesoporous silica saturated with liquid hydrocarbons

Mass transfer across gas/liquid interfaces plays a central role in many industrial applications. In particular, gas dissolution and diffusion in liquid hydrocarbon mixtures, confined in nanometer-sized pores, is an essential mechanism during enhanced oil recovery (EOR) from unconventional formations. In this work, we have measured methane (C 1 ) diffusion in n-decane (C 10 ), n-hexadecane (C 16 ), and mixtures of C 10 + C 16 in a mesoporous material with an average pore size of 4 nm at 50 °C and ~ 8 MPa of gas pressure. A key conclusion of this work is that the diffusivities, measured in the bulk phase, for the relevant binary systems, are sufficient to predict the diffusion behavior of the corresponding multicomponent systems in the porous medium by using Wilke’s equation for the evaluation of effective component diffusivities, combined with an accurate equation of state (EOS) representation of the (bulk) phase behavior. This observation can facilitate accurate prediction of recovery processes in unconventional formations and, potentially, guide other applications that entail gas-liquid interface mass transfer in mesoporous materials.

42 ENGINEERING↗
DOE OSTI2023

Evolving radon diffusion through earthen barriers at uranium waste disposal sites

Field measurements of Rn-222 fluxes from the tops and bottoms of compacted clay radon barriers were used to calculate effective Rn diffusion coefficients (D Rn ) at four uranium waste disposal sites in the western United States to assess cover performance after more than 20 years of service. Values of D Rn ranged from 7.4 × 10 -7 to 6.0 × 10 -9 m 2 /s, averaging 1.42 × 10 -7 . Water saturation (S W ) from soil cores indicated that there was relatively little control of D Rn by S W , especially at higher moisture levels, in contrast to estimates from most steady-state diffusion models. Further, this is attributed to preferential pathways intrinsic to construction of the barriers or to natural process that have developed over time including desiccation cracks, root channels, and insect burrows in the engineered earthen barriers. A modification to some models in which fast and slow pathway D Rn values are partitioned appears to give a good representation of the data; 4% of the fast pathway was needed to fit the data regression. For locations with high S w and highest D Rn (and fluxes) at each site, the proportion of fast pathway ranged from 1.7% to 34%, but for many locations with lower fluxes, little if any fast pathway was needed.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2014

Effects of anisotropies in turbulent magnetic diffusion in mean-field solar dynamo models

We study how anisotropies of turbulent diffusion affect the evolution of large-scale magnetic fields and the dynamo process on the Sun. The effect of anisotropy is calculated in a mean-field magnetohydrodynamics framework assuming that triple correlations provide relaxation to the turbulent electromotive force (so-called the 'minimal τ-approximation'). We examine two types of mean-field dynamo models: the well-known benchmark flux-transport model and a distributed-dynamo model with a subsurface rotational shear layer. For both models, we investigate effects of the double- and triple-cell meridional circulation, recently suggested by helioseismology and numerical simulations. To characterize the anisotropy effects, we introduce a parameter of anisotropy as a ratio of the radial and horizontal intensities of turbulent mixing. It is found that the anisotropy affects the distribution of magnetic fields inside the convection zone. The concentration of the magnetic flux near the bottom and top boundaries of the convection zone is greater when the anisotropy is stronger. It is shown that the critical dynamo number and the dynamo period approach to constant values for large values of the anisotropy parameter. The anisotropy reduces the overlap of toroidal magnetic fields generated in subsequent dynamo cycles, in the time-latitude 'butterfly' diagram. If we assume that sunspots are formed in the vicinity of the subsurface shear layer, then the distributed dynamo model with the anisotropic diffusivity satisfies the observational constraints from helioseismology and is consistent with the value of effective turbulent diffusion estimated from the dynamics of surface magnetic fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2018

Calculation of two-dimension radial electric field in boundary plasmas by using BOUT++

The steady state radial electric field (Er) is measured by coupling a plasma transport model with the quasi-neutrality constraint and the vorticity equation within the BOUT++ framework. Due to the experimentally measured plasma density and temperature profiles in Alcator C-Mod discharges, the effective radial particle and heat diffusivities are inferred from the set of plasma transport equations. The effective diffusivities are then extended into the scrape-off layer (SOL) to calculate the plasma density, temperature and flow profiles across the separatrix into the SOL with the electrostatic sheath boundary conditions (SBC) applied on the divertor plates. Given these diffusivities, the electric field can be calculated self-consistently across the separatrix from the vorticity equation with SBC coupled to the plasma transport equations. The sheath boundary conditions act to generate a large and positive Er in the SOL, which is consistent with experimental measurements. The effect of magnetic particle drifts is shown to play a significant role on local particle transport and Er by inducing a net particle flow in both the edge and SOL regions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2018

A First-Principles Density Function Theory Study of Tritium Diffusion in Li 2 ZrO 3 : Application for Producing Tritium

The ceramic material Li 2 ZrO 3 has superior thermo-physical and thermo-chemical properties and is highly compatible with other blanket materials used in nuclear reactors. Like LiAlO 2 , it could be used in the form of an annular pellet in tritium-producing burnable absorber rods (TPBARs) to produce tritium( 3 H) upon thermal neutron irradiation of lithium isotope ( 6 Li). The radiation damaged pellet crystal contains vacancies, defects of its constituent elements, and several other trapping sites which hinder the 3 H diffusion process and releasing behavior. In this study, we investigate the diffusion mechanisms of 3 H and O 3 H species in Li 2 ZrO 3 ceramic pellet in order to understand the effects on diffusion barriers and diffusion coefficients due to the presence of interstitial and substitutional Li defects, hydroxide (O– 3 H) vacancy defect, and of the interactions of 3 H with O-vacancies in the radiation damaged Li 2 ZrO 3 crystal. We consider several possible diffusion pathways of interstitial and substitutional 3 H and its species in a defective supercell and calculate the activation energy barrier profiles. We find that the smallest activation energy barrier is 0.3 eV and corresponding diffusion coefficient at 600 K is 1.93 × 10 –9 m 2 /s for 3 H substitutional diffusion. The smallest 3 H interstitial diffusion barrier and diffusion coefficient are found to be 0.34 eV and 3.25 × 10 –9 m 2 /s. By examining several channels for diffusion, our results show the most likely diffusion mechanism of 3 H migration is occurring along the c-direction by exchange of 3 H within and between different Li sites. Here, our calculated results reveal that the smallest energy barrier for O 3 H diffusion is 0.75 eV which is when O 3 H is diffusing to the O–Li vacancy pair and the corresponding diffusion coefficient is 6.31 × 10 –13 m 2 /s. In terms of 3 H diffusion, the obtained results indicate that the performance of Li 2 ZrO 3 could be better than γ-LiAlO 2 , a widely used ceramic material in TPBAR for producing 3 H.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Charging of a conducting sphere in a weakly ionized collisional plasma: Temporal dynamics and stationary state

We consider the interaction of a isolated conducting sphere with a collisional weakly ionized plasma in an external field. We assume that the plasma consists of two species of ions neglecting of electrons. We take into account charging of the sphere due to sedimentation of plasma ions on it, the field of the sphere charge and the space charge, as well as recombination and molecular diffusion. The nonstationary problem of interaction of the sphere with the surrounding plasma is solved numerically. The temporal dynamics of the sphere charge and plasma perturbations is analyzed, as well as the properties of the stationary state. It is shown that the duration of transient period is determined by the recombination time and by the reverse conductivity of ions. The temporal dynamics of the sphere charge and plasma perturbations is determined by the intensity of recombination processes relative to the influence of the space charge field and diffusion. The stationary absolute value of the sphere charge increases linearly with the external electric field, decreases with the relative intensity of recombination processes and increases in the presence of substantial diffusion. The scales of the perturbed region in the plasma are determined by the radius of the sphere, the external field, the effect of diffusion, and the relative intensity of recombination processes. In the limiting case of the absence of molecular diffusion and a strong external field, the properties of the stationary state coincide with those obtained earlier as a result of approximate solution.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗