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All sourcesNASA NTRSDOE OSTI
NASA NTRS1999

Dynamics of Single Chains of Suspended Ferrofluid Particles

We present an experimental study of the dynamics of isolated chains made of super-paramagnetic particles under the influence of a magnetic field. The motivation of this work is to understand if the chain fluctuations exist and, if it does, how does the fluctuation affect chain aggregation. We find that single chains strongly fluctuate and that the characteristic frequency of their fluctuations is inversely proportional to the magnetic field strength. The higher the field the lower the characteristic frequency of the chain fluctuations. In the high magnetic field limit, chains behave like rigid rods without any internal motions. In this work, we used ferrofluid particles suspended in water. These particles do not have any intrinsic magnetization. Once a magnetic field is applied, a dipole moment is induced in each particle, proportional to the magnetic field. A dipolar magnetic interaction then occurs between particles. If dipole-dipole magnetic energy is higher than the thermal energy, the result is a structure change inside the dipolar fluid. The ratio of these two energies is expressed by a coupling constant lambda as: lambda = (pi(a(exp 3))(chi(exp 2))(mu(sub 0))(H(sub 0))(exp 2))/18kT Where a is the particle radius, mu(sub 0) is the vacuum magnetic permeability, H(sub 0) the applied magnetic field, k the Boltzmann constant and T the absolute temperature. If lambda > 1, magnetic particles form chains along the field direction. The lateral coalescence of several chains may form bigger aggregates especially if the particle volume fraction is high. While many studies and applications deal with the rheological properties and the structural changes of these dipolar fluids, this work focuses on the understanding of the chain dynamics. In order to probe the chain dynamics, we used dynamic light scattering (DLS) in self-beating mode as our experimental technique. The experimental geometry is such that the scattering plane is perpendicular to the magnetic field. Therefore, only motions in this plane are probed. A very dilute sample of a ferrofluid emulsion with a particle volume fraction of 10(exp -5) is used in this experiment. We chose such a low volume fraction to avoid multiple light scattering as well as lateral chain-chain aggregation. DLS measures the dynamic structure factor S(q,t) of the sample (q is the scattering wave vector, t is the time). In the absence of the magnetic field, identical particles of ferrofluid droplets are randomly distributed and S(q,t) reduces to exp(-q(exp 2)2D(sub 0)t). D(sub 0)=(kT/(6(pi)(eta)(a)) is the diffusion coefficient of Brownian particles (where Xi = (6(pi)(eta)(a)) is the Stokes frictional coefficient of a spherical particle in a fluid of viscosity eta). If interactions or polydispersity can not be ignored, an effective diffusion coefficient is introduced. Formally, D(sub eff) is defined as: D(sub eff) = - q(exp -2) partial derivative of (ln(S(q,t)) with respect to time, as t goes to 0. D(sub eff) reduces to D(sub 0) if no interactions and only a few particles size are present. Therefore, we can use DLS to measure particle size. The particle radius was found to be a=0.23 mu m with 7% of polydispersity. In this case, if we vary the scattering angle theta (and so q) we do not have any change in the measured diffusion coefficient: it is q-independent. When a magnetic field is applied, particles aggregate into chains if lambda > 1. We first studied the kinetics of the chain formation when lambda = 406. At a fixed scattering angle, we measured diffusion coefficient D(sub eff) as a function of time. Experimentally, we find that D(sub eff) decreases monotonously with time. Physically, this means that chains are becoming longer and longer. Since we are only sensitive to motions in the scattering plane and since chains have their main axis perpendicular to this plane, the measured diffusion coefficient is the trans-verse diffusion coefficient. We can relate D(sub eff) to the mean number of particles per chain N(t) at a given time and to the diffusion coefficient of an isolated particle D(sub 0) as D(sub eff)=f(N(t))D(sub 0). Since f(N) is known from other recent work, N can be expressed as a function of the time. We found a square root dependency: N(t) proportional to the square root of t. As expected for very low volume fraction, this behavior is characteristic of a diffusion-limited aggregation as suggested by several authors and by our previous work. In this study, we focus on the dependence of the effective diffusion coefficient on the scattering angle and the magnetic field strength. After the magnetic field is applied (lambda = 406) for a long time, typically 6 hours, kinetics of chain formation becomes very slow. Chain size does not vary much over the next hour period. Thus, we can perform different interesting experiments. First, at a fixed magnetic field, we measure the effective diffusion coefficient as a function of the scattering angle (from 5 to 130 deg). Our results show that the measured diffusion coefficient increases linearly with the scattering angle: D(sub eff) proportional to q. If we do the same experiment for different lambda values, D(sub eff) depends on lambda as D(sub eff) proportional to lambda(exp -1/2). We also find for different lambda values that the same asymptotic D(sub eff) value is obtained when q approaches zero. The angle dependency of D(sub eff) suggests that an additional motion exists besides chain drifting. Chain size is constant during experiment, which was verified by measuring the same diffusion coefficient at the beginning and at the end of the angle switching. If chains are rigid, D(sub eff) is independent of q. Therefore, we found that D(sub eff) not only measures the motion of the entire chain but also its internal fluctuations. These internal motions are the fluctuations of the particles in the chain. To understand the q dependency of D(sub eff), let us look at the probing length used. In our study, the characteristic length scale probed is l=2pi/q which is in the range of 0.9<l/a<20. When l is much larger than the particle radius (l/a going to infinity) we are mainly sensitive to the center of mass diffusion of the chain. D(sub eff) is then the diffusion of the entire chain and depends only on N but not on q and lambda. The value D(sub eff) allows us to obtain the number of particles per chain N. In the opposite limit (i.e. l/a < 1), we are sensitive to motions on the size of individual particles. The main contributions to the measured diffusion coefficient come from internal motions of the chains (i.e. particles' fluctuations inside the chain). We investigated also the effect of the chain size on D(sub eff). For the same value of the magnetic interaction lambda and different chain sizes, we found that the slope of D(sub eff) versus q decreases when N increases as a power law D(sub eff) proportional to N(exp -0.7). This is an important behavior because this means that the longer the chain the slower its internal fluctuations besides the whole chain motion.

Cutillas, S.↗
NASA NTRS1973

Transient permeation of organic vapors through elastomeric membranes

The permeation of benzene and acetone vapors through sulfur-cured natural rubber was studied by the time-lag method. The zero concentration diffusion coefficient, was obtained by the early-time method. The Frisch time lag equation was utilized to estimate both the solubility coefficient and the additional parameter required to define the concentration-dependence of the diffusion coefficient. This form of concentration dependence was manifested by the corresponding permeability coefficient values. At low entering penetrant pressure where the transport coefficients are constant, indirect evidence was obtained that zero diffusion coefficient is the mechanically correct diffusion coefficient. The solubility coefficient values calculated for benzene vapor in natural rubber are in reasonable agreement with published equilibrium sorption data for a similar rubber compound. At higher entering penetrant pressures, average diffusion coefficients obtained at steady state tended to be larger than the corresponding average diffusion coefficients derived from the time-lags.

Curry, J. E.↗
NASA NTRS2002

Static and Dynamic Effects of Lateral Carrier Diffusion in Semiconductor Lasers

Electron and hole diffusions in the plane of semiconductor quantum wells play an important part in the static and dynamic operations of semiconductor lasers. It is well known that the value of diffusion coefficients affects the threshold pumping current of a semiconductor laser. At the same time, the strength of carrier diffusion process is expected to affect the modulation bandwidth of an AC-modulated laser. It is important not only to investigate the combined DC and AC effects due to carrier diffusion, but also to separate the AC effects from that of the combined effects in order to provide design insights for high speed modulation. In this presentation, we apply a hydrodynamic model developed by the present authors recently from the semiconductor Bloch equations. The model allows microscopic calculation of the lateral carrier diffusion coefficient, which is a nonlinear function of the carrier density and plasma temperature. We first studied combined AC and DC effects of lateral carrier diffusion by studying the bandwidth dependence on diffusion coefficient at a given DC current under small signal modulation. The results show an increase of modulation bandwidth with decrease in the diffusion coefficient. We simultaneously studied the effects of nonlinearity in the diffusion coefficient. To clearly identify how much of the bandwidth increase is a result of decrease in the threshold pumping current for smaller diffusion coefficient, thus an effective increase of DC pumping, we study the bandwidth dependence on diffusion coefficient at a given relative pumping. A detailed comparison of the two cases will be presented.

Li, Jian-Zhong↗
NASA NTRS1981

Dynamics of solar cosmic ray events - Processes at large heliocentric distances /much greater than 1 AU/

Observations of solar cosmic ray events at heliocentric distances up to 6 AU and beyond obtained by the Pioneer 10 and 11 spacecraft are discussed in terms of the propagation of energetic charged particles in interplanetary space. Following a review of the diffusion propagation model used to explain cosmic ray transport, the statistical studies of McCarthy and O'Gallagher (1976) and Zwickl and Webber (1977) of the relations of event parameters with radial distance and the simultaneous observation studies of Hamilton (1977) are reviewed, and it is noted that the results imply a slowly increasing radial diffusion coefficient out to about 6 AU. More recent analyses of data obtained at heliocentric distances greater than 10 AU are then presented which indicate that the coefficient of radial diffusion may actually be decreasing with radial distance beyond 5 AU. Finally, theoretical predictions of the radial variation of the diffusion coefficient are presented which take into account the background interplanetary medium and are shown to be in agreement with observations.

Hamilton, D. C.↗
NASA NTRS1978

Geomagnetic field fluctuations at synchronous orbit. II - Radial diffusion

Power spectra of geomagnetic-field variations measured at synchronous equatorial altitude (geomagnetic shell parameter about 6.6) in the magnetosphere are used to calculate the time dependence of the radial diffusion coefficient for particles in the radiation belts. The diffusion coefficients calculated are mainly applicable for relativistic electrons. The magnitudes of the derived diffusion coefficients using data only from local day observations are consistent with those reported from analyses of most particle observations and thus are slightly larger than those derived from magnetic sudden commencements. They are consistent with the diffusion coefficients calculated from power spectra of ground-based geomagnetic data measured near L = 4.

Lanzerotti, L. J.↗
NASA NTRS1975

A feasibility study for measuring stratospheric turbulence using metrac positioning system

The feasibility of obtaining measurements of Lagrangian turbulence at stratospheric altitudes is demonstrated by using the METRAC System to track constant-level balloons. The basis for current estimates of diffusion coefficients are reviewed and it is pointed out that insufficient data is available upon which to base reliable estimates of vertical diffusion coefficients. It is concluded that diffusion coefficients could be directly obtained from Lagrangian turbulence measurements. The METRAC balloon tracking system is shown to possess the necessary precision in order to resolve the response of constant-level balloons to turbulence at stratospheric altitudes. A small sample of data recorded from a tropospheric tetroon flight tracked by the METRAC System is analyzed to obtain estimates of small-scale three-dimensional diffusion coefficients. It is recommended that this technique be employed to establish a climatology of diffusion coefficients and to ascertain the variation of these coefficients with altitude, season, and latitude.

Gage, K. S.↗
NASA NTRS2003

High-Pressure Transport Properties Of Fluids: Theory And Data From Levitated Drops At Combustion-Relevant Temperatures

Although the high pressure multicomponent fluid conservation equations have already been derived and approximately validated for binary mixtures by this PI, the validation of the multicomponent theory is hampered by the lack of existing mixing rules for property calculations. Classical gas dynamics theory can provide property mixing-rules at low pressures exclusively. While thermal conductivity and viscosity high-pressure mixing rules have been documented in the literature, there is no such equivalent for the diffusion coefficients and the thermal diffusion factors. The primary goal of this investigation is to extend the low pressure mixing rule theory to high pressures and validate the new theory with experimental data from levitated single drops. The two properties that will be addressed are the diffusion coefficients and the thermal diffusion factors. To validate/determine the property calculations, ground-based experiments from levitated drops are being conducted.

Bellan, Josette↗
DOE OSTI2026

Electrode and Microstructure Dependence of Oxygen Diffusion in Ferroelectric Hafnium Zirconium Oxide Thin Films

Hafnia-based ferroelectrics hold promise to reduce energy demand for computing by enabling compute-in-memory and as non-volatile memories. The ferroelectric phase in this material system is, in part, stabilized by oxygen vacancies. While oxygen vacancies may be a necessity for phase stability, they limit device endurance through diffusion and accumulation into conducting channels. Herein, it is shown that oxygen diffusion is spatially variable within individual grains of ferroelectric hafnium zirconium oxide (HZO). Using 18 O tracers and finite difference modeling, it is shown that grain boundaries and regions near electrode interfaces allow for relatively rapid oxygen diffusion, with values as much as 10 4 larger than the grain cores. Further, the selection of electrode material affects the diffusion coefficients across all microstructural regions. HZO films in contact with TiN electrodes result in more oxygen-deficient HZO films and higher oxygen diffusion coefficients. Tungsten electrodes result in fewer vacancies and lower diffusion coefficients. Diffusion activation energy differences between the HZO with the two electrodes is reconciled by differing populations of charged and uncharged oxygen vacancies. This insight into the local vacancy populations and diffusion pathways provides a platform for designing hafnia-based films, deposition processes, and integration strategies to reduce vacancy gradients and improve performance.

36 MATERIALS SCIENCE↗
NASA NTRS1973

A study of the force-field equation for the propagation of galactic cosmic rays

A new development is given of the solution of the equation of the force-field approximation for the propagation of galactic cosmic rays in the interplanetary region. It leads to simpler methods for determining the force-field parameters. A method is given for determining the separable diffusion coefficient from observations of galactic electron spectrum and near-earth electron spectra; it is shown that this diffusion coefficient is not unique but may have a periodic-like dependence upon rigidity; and the method is used to obtain diffusion coefficients for 1965 and 1968. Approximate formulae relating small changes in intensity and diffusion coefficient are developed and some applications of these noted; in one it is shown that the form of, and changes in, diffusion coefficient deduced previously for a neutron monitor event during June-September 1969 are unnecessarily constrained and therefore probably not correct.

Gleeson, L. J.↗
NASA NTRS2001

A Hydrodynamic Theory for Spatially Inhomogeneous Semiconductor Lasers: Microscopic Approach

Starting from the microscopic semiconductor Bloch equations (SBEs) including the Boltzmann transport terms in the distribution function equations for electrons and holes, we derived a closed set of diffusion equations for carrier densities and temperatures with self-consistent coupling to Maxwell's equation and to an effective optical polarization equation. The coherent many-body effects are included within the screened Hartree-Fock approximation, while scatterings are treated within the second Born approximation including both the in- and out-scatterings. Microscopic expressions for electron-hole (e-h) and carrier-LO (c-LO) phonon scatterings are directly used to derive the momentum and energy relaxation rates. These rates expressed as functions of temperatures and densities lead to microscopic expressions for self- and mutual-diffusion coefficients in the coupled density-temperature diffusion equations. Approximations for reducing the general two-component description of the electron-hole plasma (EHP) to a single-component one are discussed. In particular, we show that a special single-component reduction is possible when e-h scattering dominates over c-LO phonon scattering. The ambipolar diffusion approximation is also discussed and we show that the ambipolar diffusion coefficients are independent of e-h scattering, even though the diffusion coefficients of individual components depend sensitively on the e-h scattering rates. Our discussions lead to new perspectives into the roles played in the single-component reduction by the electron-hole correlation in momentum space induced by scatterings and the electron-hole correlation in real space via internal static electrical field. Finally, the theory is completed by coupling the diffusion equations to the lattice temperature equation and to the effective optical polarization which in turn couples to the laser field.

Li, Jianzhong↗
DOE OSTI2024

Cosmic-Ray Feedback on Bistable Interstellar Medium Turbulence

Abstract While cosmic rays ( E ≳ 1 GeV) are well coupled to a galaxy’s interstellar medium (ISM) at scales of L > 100 pc, adjusting stratification and driving outflows, their impact on small scales is less clear. Based on calculations of the cosmic-ray diffusion coefficient from observations of the grammage in the Milky Way, cosmic rays have little time to dynamically impact the ISM on those small scales. Using numerical simulations, we explore how more complex cosmic-ray transport could allow cosmic rays to couple to the ISM on small scales. We create a two-zone model of cosmic-ray transport, with the cosmic-ray diffusion coefficient set at the estimated Milky Way value in cold gas but smaller in warm gas. We compare this model to simulations with a constant diffusion coefficient. Quicker diffusion through cold gas allows more cold gas to form compared to a simulation with a constant, small diffusion coefficient. However, slower diffusion in warm gas allows cosmic rays to take energy from the turbulent cascade anisotropically. This cosmic-ray energization comes at the expense of turbulent energy which would otherwise be lost during radiative cooling. Finally, we show our two-zone model is capable of matching observational estimates of the grammage for some transport paths through the simulation.

79 ASTRONOMY AND ASTROPHYSICS↗
NASA NTRS1978

Effects of particle drift on cosmic ray transport. II - Analytical solution to the modulation problem with no latitudinal diffusion

An analytical solution to a model of the modulation of galactic cosmic rays in the presence of particle drifts is presented and discussed. The solution assumes an energy-independent radial diffusion coefficient proportional to distance and no latitudinal diffusion, and includes energy-independent particle drift velocities similar to those expected in a Parker spiral magnetic field with an equatorial current sheet. The solutions clearly demonstrate the large effects of drifts on the modulated cosmic-ray intensity. For values of the radial diffusion coefficient and particle drift velocity which are plausible for 1-GV-rigidity protons, the logarithmic radial gradient in the inner solar system is reduced by more than a factor of 5 over the value calculated in the absence of drifts. It is found that even for much smaller values of particle drift velocity and radial diffusion coefficient, such as might be expected for protons with energies of the order of 10 MeV, the effects of the drifts can be substantial.

Isenberg, P. A.↗
DOE OSTI2025

In situ investigation of high-pressure hydrogen-induced swelling in elastomers and its correlation with material properties

The resistance of elastomeric materials to high-pressure hydrogen-induced damage is essential for ensuring the reliability of hydrogen infrastructure. Here, in this study, we systematically investigated the swelling behavior and hydrogen transport properties of four elastomer types – EPDM, NBR, FKM, and HNBR – using a custom in-situ view cell system capable of real-time monitoring during decompression from pressures up to 96.5 MPa. Each elastomer was formulated with and without fillers and plasticizers to assess the effects of formulation on swelling response. Thermal desorption analysis (TDA) was employed to determine equilibrium hydrogen content and diffusion coefficients, providing insight into gas uptake and mobility within each material. Correlation analyses using Pearson and Spearman coefficients revealed that the diffusion coefficient showed a stronger relationship with swelling behavior than hydrogen content, highlighting the dominant role of hydrogen mobility. Filled elastomers, particularly those with carbon black, consistently showed reduced swelling due to enhanced stiffness and reduced diffusivity. These results deepen our understanding of diffuso-mechanical interactions in elastomers and support the rational design of sealing materials for high-pressure hydrogen systems.

EPDM↗
DOE OSTI2025

PySIDT: Subgraph Isomorphic Decision Trees for Molecular Property Prediction

Accurate molecular property prediction is important across all fields of chemistry. Deep neural networks (DNNs) have become increasingly popular due to their ability to train automatically, avoiding the incredibly tedious process of constructing and extending traditional property estimation schemes. However, DNNs require large amounts of training data, are challenging to interpret, require large amounts of memory to load even during inference, and have severe difficulties incorporating qualitative chemical knowledge, which are often desired for molecular property prediction tasks. Here, in this study, we present PySIDT (https://github.com/zadorlab/PySIDT), a software for training and running inference on Subgraph Isomorphic Decision Trees (SIDTs). SIDTs are graph-based decision trees made of nodes associated with molecular substructures. Inference is done by descending target molecular structures down the decision tree to nodes with matching subgraph isomorphic substructures and making predictions based on the final (most specific) nodes matched. SIDTs scale down well to dataset sizes much smaller than is feasible for DNNs. As trees of molecular substructures, SIDTs are inherently readable and easy to visualize, making them easy to analyze. They are also straightforward to extend and retrain, facilitate uncertainty estimation, and enable easy integration of expert knowledge. We demonstrate the SIDT approach discussing its application to a diverse range of molecular prediction tasks: rate coefficient estimation, diffusion coefficient estimation, thermochemistry estimation, transition state bond stretch prediction, p K a prediction, stability of molecular structures, stability of surface structures, and prediction of surface lateral interaction energetics. Additionally, we demonstrate the power of the SIDT algorithms in two direct learning curve vanilla comparisons with the popular DNN-based software Chemprop and the popular gradient boosted trees-based software XGBoost on enthalpy of formation and rate coefficient prediction tasks. In particular, in the enthalpy of formation case, vanilla PySIDT is able to outperform vanilla Chemprop and XGBoost across the full range of training/validation set sizes out to 11,560 data points.

Johnson, Matthew Sean [Sandia National Laboratorie↗
NASA NTRS1986

The diffusion of individual molecules within a gas

The Direct Simulation Monte Carlo method is used to study the positional history of the individual molecules in a gas that is homogeneous at the macroscopic level and is in Maxwellian equilibrium at the microscopic level. The behavior at small times is characterized by 'persistence of velocity' effects, and a 'random walk' type of dispersal occurs over a longer timescale. It is shown that the rate of dispersal can be directly related to the self-diffusion coefficient. In addition, the diffusion coefficients are obtained directly from one-dimensional calculations, and the local Knudsen number at which the Chapman-Enskog theory breaks down is determined. Results are presented for both simple gases and gas mixtures.

Bird, G. A.↗
NASA NTRS1993

Time dependent simulation of cosmic-ray shocks including Alfven transport

Time evolution of plane, cosmic-ray modified shocks was simulated numerically for the case with parallel magnetic fields. Computations were done in a 'three-fluid' dynamical model incorporating cosmic-ray and Alfven wave energy transport equations. Nonlinear feedback from the cosmic-rays and Alfven waves is included in the equation of motion for the underlying plasma, as is the finite propagation speed and energy dissipation of the Alfven waves. Exploratory results confirm earlier, steady state analyses that found these Alfven transport effects to be potentially important when the upstream Alfven speed and gas sound speeds are comparable. As noted earlier Alfven transport effects tend to reduce the transfer of energy through a shock from gas to energetic particles. These studies show as well that the time scale for modification of the shock is altered in nonlinear ways. It is clear, however, that the consequences of Alfven transport are strongly model dependent and that both advection of cosmic-rays by the waves and dissipation of wave energy in the plasma will be important to model correctly when quantitative results are needed. Comparison is made between simulations based on a constant diffusion coefficient and more realistic diffusion models allowing the diffusion coefficient to vary in response to changes in Alfven wave intensity. No really substantive differences were found between them.

Jones, T. W.↗
NASA NTRS1993

A model for heterogeneous chemical processes on the surfaces of ice and nitric acid trihydrate particles

The study presents a model that incorporates the physics and physical chemistry of ice surfaces relevant to polar stratospheric clouds. Surface concentrations of H2O, HCl, HOCl, ClONO2, and N2O5 on ice and nitric acid trihydrate (NAT) crystals are computed, and surface reaction rates and reaction probabilities (sticking coefficients) are determined. For gas pressures of about 10 exp -7 torr and temperatures in the range of 180-200 K, HCl completely coats ice and water-rich NAT surfaces, while HOCl, ClOHO2, and N2O5 may cover 0.01-1 percent of these surfaces. The energy parameters are used to calculate surface temperatures such as adsorption and desorption constants, surface coverages, reaction rate coefficients, surface diffusion coefficients, and reaction probabilities for various species and chemical interactions on ice and NAT surfaces. Implications for chemical processing on polar stratospheric clouds are discussed.

Tabazadeh, Azadeh↗