Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Diffusion equations”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,531 records · Page 85

Determining hexavalent chromium transport properties in alkaline nuclear waste using nuclear magnetic resonance spectroscopy

This study focuses on the transport properties of hexavalent chromium, specifically the chromate anion, to improve predictive models and environmental remediation strategies for Cr(VI) migration. Using 53 Cr Nuclear Magnetic Resonance (NMR) spectroscopy, the research quantifies chromate in multicomponent electrolytes replicating nuclear waste conditions at the Hanford Site in Washington State. The consistency of the 53 Cr NMR signal integral with chromate concentration, despite varying matrix compositions, establishes it as a reliable concentration indicator. The transport properties of chromate in an alkaline solution were assessed using relaxation-based measurements via saturation recovery and Carr-Purcell-Meiboom-Gill experiments, determining spin-lattice and spin-spin relaxation times. These measurements, combined with the Bloembergen-Purcell-Pound equation, helped estimate the rotational correlation time and the 53 Cr self-diffusion coefficient using Stokes-Einstein-Debye and Stokes-Einstein equations. Direct measurements were obtained through pulsed field gradient stimulated echo 53 Cr NMR spectroscopy. Monte Carlo simulations further estimated uncertainty propagation. The results enhance comprehension of chromate transport and highlight prospects for identifying transport properties of NMR-active nuclei, traditionally considered unreachable.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Stability of laser heated flows

A local stability analysis is utilized to determine the stability of disturbances generated at each point along a nozzle of variable area ratio for a one-dimensional flow heated by laser radiation entering from the upstream direction. The governing equations for the quasi-one-dimensional flow without viscous dissipation, diffusion, and thermal conduction but including radiative heat transfer are given. The governing equations are combined to yield a relationship which governs the Mach number variation through the nozzle. The complete steady-state solution can be calculated from knowledge of the Mach number profile, the inlet conditions, and the laser power. The local stability analysis permits obtaining contour (or contours) of neutral stability. Solutions have been obtained for various nozzle configurations, but only one set of example calculations is presented. The results obtained indicate that the analysis serves as an important indicator as to where potential absorption wave phenomena may be initiated.

Wu, P. K. S.↗

Computation of diffuse sky irradiance from multidirectional radiance measurements

Accurate determination of the diffuse solar spectral irradiance directly above the land surface is important in characterizing the reflectance properties of these surfaces, especially vegetation canopies. This determination is also needed to infer the net radiation budget of the earth-atmosphere system above these surfaces. An algorithm is developed here for the computation of hemispheric diffuse irradiance using the measurements from an instrument called PARABOLA, which rapidly measures upwelling and downwelling radiances in three selected wavelength bands. The validity of the algorithm is established from simulations. The standard reference data set of diffuse radiances of Dave (1978), obtained by solving the radiative transfer equation numerically for realistic atmospheric models, is used to simulate PARABOLA radiances. Hemispheric diffuse irradiance is estimated from a subset of simulated radiances by using the algorithm described. The algorithm is validated by comparing the estimated diffuse irradiance with the true diffuse irradiance of the standard data set. The validations include sensitivity studies for two wavelength bands (visible, 0.65-0.67 micron; near infrared, 0.81-0.84 micron), different atmospheric conditions, solar elevations, and surface reflectances. In most cases the hemispheric diffuse irradiance computed from simulated PARABOLA radiances and the true irradiance obtained from radiative transfer calculations agree within 1-2 percent. This technique can be applied to other sampling instruments designed to estimate hemispheric diffuse sky irradiance.

Ahmad, Suraiya P.↗

An asymptotic-preserving scheme for the semiconductor Boltzmann equation toward the energy-transport limit

We design an asymptotic-preserving scheme for the semiconductor Boltzmann equation which leads to an energy-transport system for electron mass and energy as mean free path goes to zero. As opposed to the classical drift-diffusion limit where the stiff collisions are all in one scale, new difficulties arise in the two-scale stiff collision terms because the simple BGK penalization [15] fails to drive the solution to the correct limit. We propose to set up a spatially dependent threshold on the penalization of the stiffer collision operator such that the evolution of the solution resembles a Hilbert expansion at the continuous level. Formal asymptotic analysis and numerical results confirm the efficiency and accuracy of our scheme.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Submodels of model of nonlinear diffusion in the inhomogeneous medium involving absorption

We study the five-parameter model, describing the process of nonlinear diffusion in an inhomogeneous medium in the presence of absorption, for which the differential equation of the model admits a continuous Lie group of transformations, acting on the set of its solutions. We found six submodels of the original model of nonlinear diffusion, with different symmetry properties. Of these six submodels, the five submodels with transient absorption, for which the absorption coefficient depends on time according to a power law, represent the greatest interest with a mathematical point of view and with the point of view of physical applications. For each of these nonlinear submodels, we obtained formulas for producing new solutions that contain arbitrary constants, and we found all invariant submodels. All essentially distinct invariant solutions describing these invariant submodels are found in an explicit form or are reduced to finding the solution of nonlinear integral equations. The presence of the arbitrary constants in the integral equations that determine these solutions provide new opportunities for analytical and numerical study of boundary value problems for the received submodels and, thus, for the original model of nonlinear diffusion. For the received invariant submodels, we studied diffusion processes for which at the initial moment of the time at a fixed point is specified as a concentration and its gradient or as a concentration and its velocity. Solving of boundary value problems describing these processes is reduced to the solving of nonlinear integral equations. We established the existence and uniqueness of solutions of these boundary value problems under some additional conditions. The obtained results can be used to study the diffusion of substances, diffusion of conduction electrons and other particles, diffusion of physical fields and propagation of heat in inhomogeneous medium, and also to study a turbulence (Leith model, differential approximation to wave turbulence)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On the Ill-Posed Nature of Inverse Problems: An Exactly Solvable Paradigm Inverse Neutron Diffusion Problem Illustrating the Solution's Non-Computability - Paper 48

In general, a physical system and/or the result of an indirect experimental measurement are modeled mathematically in terms of: (a) A system of linear and/or nonlinear equations that relate the system's independent variables and parameters to the system's state (i.e., dependent) variables; (b) Probability distributions, moments thereof, inequality and/or equality constraints that define the range of variations of the system's parameters; (c) One or several quantities, customarily referred to as system responses (or objective functions, or indices of performance), which are computed using the mathematical model. The 'direct problem' solves the 'parameter-to-output' mapping that describes the 'cause-to-effect' relationship in the respective physical process. In practice, the model parameters and/or responses are experimentally measured quantities and are therefore subject to uncertainties. Many measurement problems are 'inverse' to the direct problem in that they seek to determine the properties of the medium (i.e., various cross sections), or the properties of the source, and/or the size of the medium on its boundaries from measurements of quantities that depend on the neutron flux (or from direct measurements of the neutron flux). In general, two problems are called inverses of one another if the formulation of each involves all or part of the solution of the other. Some authors further group such inverse problems into 'invasive', when the interior flux is accessible for measurements as opposed to 'non-invasive', in which only fluxes on the boundary of (or exterior to) the medium can be measured. Examples of inverse radiative transfer problems have been reviewed by McCormick, while examples of inverse source problems for neutron transport have been provided by Sanchez and McCormick. More recently, Bledsoe et al., have presented two methods (the Levenberg-Marquard, and 'differential evolution method') for addressing numerically inverse transport problems. However, although these works (as well as other works cited therein) mentioned the detrimental effects of 'small perturbations in the input data', none of the works published thus far on inverse problems for particle transport or diffusion actually showed explicitly the effects that uncertainties in the measured responses (e.g., detector measurements) would actually have on the 'inverse' deduction (from such measurements) of the underlying medium's properties, sources, etc. This work highlights explicitly the nature of the difficulties encountered in so-called 'inverse problems' by presenting a paradigm inverse neutron diffusion problem admitting an exact solution, in which the 'inverse problem' is to determine the medium's diffusion coefficient from flux measurements. It will be shown explicitly (analytically) that this is not possible to achieve in a unique manner, even in the absence of measurement uncertainties, unless additional error-free information is provided about the quantity to be determined (in this case, the medium's diffusion coefficient). It if further shown that, even if this additional error-free information about the diffusion coefficient to be determined is available, the unavoidable experimental measurements errors, albeit it vanishingly small, in the measured flux render the 'exact solution' useless for computational purposes, since the exact solution turns out to be a divergent series. As discussed in this paper's ENDNOTES section, the paradigm problem presented in this work also underscores the need for 'regularization', which is a qualifier indicating that the inverse problem is to be solved in some approximate manner. (authors)

61 RADIATION PROTECTION AND DOSIMETRY↗

A dynamic variational multiscale method on unstructured meshes for stationary transport problems

Here, this paper presents a variational multiscale (VMS) based finite element method where the stabilization parameter is computed dynamically. The current dynamic procedure takes in a general structure/form of the stabilization parameter with unknown coefficients and computes them dynamically in a local fashion resulting in a dynamic VMS-based finite element method. Thus, a static stabilization parameter with pre-defined coefficients is not needed. A variational Germano identity (VGI) based local procedure suitable for unstructured meshes is developed to perform the dynamic computation in a local fashion. The local VGI based procedure is applied for each interior vertex in the mesh and unknown coefficients are first determined locally at each vertex, and subsequently, for each element a maximum value is taken over the vertices of the element. To make the current procedure practical, a coarser secondary solution is constructed from the primary coarse-scale solution, which is done locally over a patch of elements around each interior vertex. Further, averaging steps are employed to make the local dynamic procedure robust. Currently, the new dynamic VMS formulation is applied to steady problems governed by the advection-diffusion and incompressible Navier-Stokes equations in both 1D and 2D to demonstrate its efficacy and effectiveness.

97 MATHEMATICS AND COMPUTING↗

Modeling charge collection efficiency degradation in partially depleted GaAs photodiodes using the 1- and 2-carrier Hecht equations

Here, the Hecht equation can be used to model the nonlinear degradation of charge collection efficiency (CCE) in response to radiation-induced displacement damage in both fully and partially depleted GaAs photodiodes. CCE degradation is measured for laser-generated photocurrent as a function of fluence and bias in Al 0.3 Ga 0.7 As/GaAs/Al 0.25 Ga 0.75 As p-i-n photodiodes which have been irradiated with 12 MeV C and 7.5 MeV Si ions. CCE is observed to degrade more rapidly with fluence in partially depleted photodiodes than in fully depleted photodiodes. When the intrinsic GaAs layer is fully depleted, the 2-carrier Hecht equation describes CCE degradation as photogenerated electrons and holes recombine at defect sites created by radiation damage in the depletion region. If the GaAs layer is partially depleted, CCE degradation is more appropriately modeled as the sum of the 2-carrier Hecht equation applied to electrons and holes generated within the depletion region and the 1-carrier Hecht equation applied to minority carriers that diffuse from the field-free (non-depleted) region into the depletion region. Enhanced CCE degradation is attributed to holes that recombine within the field-free region of the partially depleted intrinsic GaAs layer before they can diffuse into the depletion region.

43 PARTICLE ACCELERATORS↗

Self-limiting lithiation of electrode nanoparticles in Li-ion batteries

A model is derived for the viscoplastic behavior of a host medium driven by stress-induced diffusion of guest atoms. The constitutive equations are applied to study development of stresses in a spherical electrode particle subjected to insertion of lithium. Numerical simulation demonstrates the ability of the model to capture basic phenomena observed in anode nanoparticles under lithiation: formation of a sharp interphase between a Li-poor core and a Li-rich shell, slowing down of the interphase motion revealed as self-limiting lithiation, and growth of tensile hoop stresses near the outer surface of a particle leading to its fracture.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

A one-dimensional Fickian model to predict the Ga depth profiles in three-stage Cu(In,Ga)Se{sub 2}

We present a one-dimensional Fickian model that predicts the formation of a double Ga gradient during the fabrication of Cu(In,Ga)Se{sub 2} thin films by three-stage thermal co-evaporation. The model is based on chemical reaction equations, structural data, and effective Ga diffusivities. In the model, the Cu(In,Ga)Se{sub 2} surface is depleted from Ga during the deposition of Cu-Se in the second deposition stage, leading to an accumulation of Ga near the back contact. During the third deposition stage, where In-Ga-Se is deposited at the surface, the atomic fluxes within the growing layer are inverted. This results in the formation of a double Ga gradient within the Cu(In,Ga)Se{sub 2} layer and reproduces experimentally observed Ga distributions. The final shape of the Ga depth profile strongly depends on the temperatures, times and deposition rates used. The model is used to evaluate possible paths to flatten the marked Ga depth profile that is obtained when depositing at low substrate temperatures. We conclude that inserting Ga during the second deposition stage is an effective way to achieve this.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Effect of diffusion constant on the morphology of dendrite growth in lithium metal batteries

Lithium dendrites can lead to a short circuit and battery failure, and developing strategies for their suppression is of considerable importance. In this work, we study the growth of dendrites in a simple model system where the solvent is a continuum and the lithium ions are hard spheres that can deposit by sticking to existing spheres or the electrode surface. Using stochastic dynamics simulations, we investigate the effect of applied voltage and diffusion constant on the growth of dendrites. We find that the diffusion constant is the most significant factor, and the inhomogeneity of the electric field does not play a significant role. Additionally, the growth is most pronounced when the applied voltage and diffusion constant are both low. We observe a structural change from broccoli to cauliflower shape as the diffusion constant is increased. The simulations suggest that a control of electrolyte parameters that impact lithium diffusion might be an attractive route to controlling dendrite growth.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Positivity enhancements to the P n transport equations

One of the common methods for solving the radiation transport equation is to use a polynomial expansion for the angle variable(s). Here, while each solution technique has its disadvantages, in some instances this method can result in oscillations large enough to give a negative radiation energy density, which is nonphysical. Some authors have recast the closure of the transport equations to guarantee positivity. Unfortunately, this results in messy nonlinear equations. Other authors post process each time step’s solution to improve positivity. In this work, the P n equations are modified to be more diffusive, less oscillatory, more positive, and more accurate. No new solution techniques are required, just the scaling of some terms with constant factors and the addition of constant filter opacities; therefore, the solutions are still linear. This new solution method is called stretched and filtered P n . Test problems are presented in one and two dimensions. Comparisons to the D n and TP n closures are made in one dimension. Modifications to D n and TP n are suggested.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Spin response and neutrino mean free path in neutron matter

The longitudinal and transverse density- and spin-density response functions in pure neutron matter (PNM) are derived over a wide range of densities within the time dependent local spin density approximation. The underlying density functional was derived from an Auxiliary Field Diffusion Monte Carlo computation of the equation of state of unpolarized and fully spin polarized PNM. In order to assess the dependence of the results on the specific underlying nucleon–nucleon Hamiltonian, we used both the phenomenological Argonne AV8' + UIX force, and local chiral forces up to next-to-next-to-leading-order (N 2 LO). Finally, the resulting response function has then been applied to the study of the neutrino mean free path in PNM.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

SU-F-19A-08: Optimal Time Release Schedule of In-Situ Drug Release During Permanent Prostate Brachytherapy

Purpose: Permanent prostate brachytherapy spacers can be used to deliver sustained doses of radiosentitizing drug directly to the target, in order to enhance the radiation effect. Implantable nanoplatforms for chemo-radiation therapy (INCeRTs) have a maximum drug capacity and can be engineered to control the drug release schedule. The optimal schedule for sensitization during continuous low dose rate irradiation is unknown. This work studies the optimal release schedule of drug for both traditional sensitizers, and those that work by suppressing DNA repair processes. Methods: Six brachytherapy treatment plans were used to model the anatomy, implant geometry and calculate the spatial distribution of radiation dose and drug concentrations for a range of drug diffusion parameters. Three state partial differential equations (cells healthy, damaged or dead) modeled the effect of continuous radiation (radiosensitivities α,β) and cellular repair (time tr) on a cell population. Radiosensitization was modeled as concentration dependent change in α,β or tr which with variable duration under the constraint of fixed total drug release. Average cell kill was used to measure effectiveness. Sensitization by means of both enhanced damage and reduced repair were studied. Results: Optimal release duration is dependent on the concentration of radiosensitizer compared to the saturation concentration (csat) above which additional sensitization does not occur. Long duration drug release when enhancing α or β maximizes cell death when drug concentrations are generally over csat. Short term release is optimal for concentrations below saturation. Sensitization by suppressing repair has a similar though less distinct trend that is more affected by the radiation dose distribution. Conclusion: Models of sustained local radiosensitization show potential to increase the effectiveness of radiation in permanent prostate brachytherapy. INCeRTs with high drug capacity produce the greatest benefit with drug release over weeks. If in-vivo drug concentrations are not able to approach saturation concentration, durations of days is optimal. DOD 1R21CA16977501; A. David Mazzone Awards Program 2012PD164.

60 APPLIED LIFE SCIENCES↗

Self-organization of local magnetoplasma structures in the upper layers of the solar convection zone

Self-organization and evolution of magnetoplasma structures in the upper layers of the solar convection zone are discussed as a process of diffuse aggregation of magnetic flux tubes. Equations describing the tube motion under the action of magnetic interaction forces, hydrodynamic forces, and random forces are written explicitly. The process of aggregation of magnetic flux tubes into magnetic flux clusters of different shapes and dimensions is simulated numerically. The obtained structures are compared with the observed morphological types of sunspot groups. The quantitative comparison with the observational data was performed by comparing the fractal dimensions of the photospheric magnetic structures observed in solar active regions with those of structures obtained in the numerical experiment. The model has the following free parameters: the numbers of magnetic flux tubes with opposite polarities on the considered area element (Nn and Ns), the average radius of the cross section of the magnetic flux tube (a), its effective length (l), the twist factor of the tube field (k), and the absolute value of the average velocity of chaotic tube displacements (d). Variations in these parameters in physically reasonable limits leads to the formation of structures (tube clusters of different morphological types) having different fractal dimensions. Using the NOAA 10488 active region, which appeared and developed into a complicated configuration near the central meridian, as an example, it is shown that good quantitative agreement between the fractal dimensions is achieved at the following parameters of the model: Nn = Ns = 250 ± 50; a = 150 ± 50 km; l ∼ 5000 km, and d = 80 ± 10 m/s. These results do not contradict the observational data and theoretical estimates obtained in the framework of the Parker “spaghetti” model and provide new information on the physical processes resulting in the origin and evolution of local magnetic plasma structures in the near-photospheric layers of the solar convection zone.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

On Relative Importance of Vehicular and Structural Motions in Defining Electrolyte Transport

Molecular motions of ionic and neutral electrolyte species determine transport properties at the continuum scale. These molecular motions can be classified as vehicular (e.g., cations moving with a solvation shell of neighboring solvent molecules) and structural (e.g., cations hopping from one solvation shell to another) motions. While literature studies have described the presence, and relative importance, of each of these motions in various electrolytes, a clear link to macroscopic transport properties has not been made. We herein establish this link by using the fluctuation-dissipation theorem to develop theoretical expressions connecting the molecular displacements to Stefan-Maxwell diffusivities. To illustrate the usefulness of the proposed equations, we study LiPF 6 in propylene carbonate as an exemplar electrolyte. We show that its transport behavior improves at all concentrations when structural diffusion of cations is promoted. On the other hand, boosting the cation vehicular diffusion negatively affects the concentrated compositions. We extend this understanding to a generalized electrolyte of a salt dissolved in a solvent. Our theory suggests that while structural diffusion influences Stefan-Maxwell diffusivities globally, vehicular diffusion is only relevant under certain conditions. Such guidelines are critical for a bottom-up design of electrolyte transport.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Critical Review of Fluid Flow Physics at Micro‐ to Nano‐scale Porous Media Applications in the Energy Sector

While there is a consensus in the literature that embracing nanodevices and nanomaterials helps in improving the efficiency and performance, the reason for the better performance is mostly subscribed to the nanosized material/structure of the system without sufficiently acknowledging the role of fluid flow mechanisms in these systems. This is evident from the literature review of fluid flow modeling in various energy‐related applications, which reveals that the fundamental understanding of fluid transport at micro‐ and nanoscale is not adequately adapted in models. Incomplete or insufficient physics for the fluid flow can lead to untapped potential of these applications that can be used to increase their performance. This paper reviews the current state of research for the physics of gas and liquid flow at micro‐ and nanoscale and identified critical gaps to improve fluid flow modeling in four different applications related to the energy sector. The review for gas flow focuses on fundamentals of gas flow at rarefied conditions, the velocity slip, and temperature jump conditions. The review for liquid flow provides fundamental flow regimes of liquid flow, and liquid slip models as a function of key modeling parameters. The four porous media applications from energy sector considered in this review are (i) electrokinetic energy conversion devices, (ii) membrane‐based water desalination through reverse osmosis, (iii) shale reservoirs, and (iv) hydrogen storage, respectively. Review of fluid flow modeling literature from these applications reveals that further improvements can be made by (i) modeling slip length as a function of key parameters, (ii) coupling the dependency of wettability and slip, (iii) using a reservoir‐on‐chip approach that can enable capturing the subcontinuum effects contributing to fluid flow in shale reservoirs, and (iv) including Knudsen diffusion and slip in the governing equations of hydrogen gas storage.

Singh, Harpreet (ORCID:0000000276185764)↗

Surrogate modeling of Cellular-Potts agent-based models as a segmentation task using the U-Net neural network architecture

The Cellular-Potts model is a powerful and ubiquitous framework for developing computational models for simulating complex multicellular biological systems. Cellular-Potts models (CPMs) are often computationally expensive due to the explicit modeling of interactions among large numbers of individual model agents and diffusive fields described by partial differential equations (PDEs). In this work, we develop a convolutional neural network (CNN) surrogate model using a U-Net architecture that accounts for periodic boundary conditions. We use this model to accelerate the evaluation of a mechanistic CPM previously used to investigate in vitro vasculogenesis. The surrogate model was trained to predict 100 computational steps ahead (Monte-Carlo steps, MCS), accelerating simulation evaluations by a factor of 562 times compared to single-core CPM code execution on CPU. Over short timescales of up to 3 recursive evaluations, or 300 MCS, our model captures the emergent behaviors demonstrated by the original Cellular-Potts model such as vessel sprouting, extension and anastomosis, and contraction of vascular lacunae. This approach demonstrates the potential for deep learning to serve as a step toward efficient surrogate models for CPM simulations, enabling faster evaluation of computationally expensive CPM simulations of biological processes.

97 MATHEMATICS AND COMPUTING↗