Mechanisms of Diffusive Charge Transport in Redox-Active Polymer Solutions
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Bello, Liliana↗
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MXE: A LAMMPS package for simulating long-term diffusive mass transport in nanoscale systems
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Mendez Granado, Juan Pedro↗
Geometry of Non-Diffusive Tracer Transport in Gridded Atmospheric Models
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54 ENVIRONMENTAL SCIENCES↗
Two Perspectives on Plasma Transport: Defect Diffusion & Spectral Line Shapes
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Physics - Atomic and molecular physics↗
A Second Moment Method for k -Eigenvalue Acceleration with Continuous Diffusion and Discontinuous Transport Discretizations
The second moment method is a linear acceleration technique that couples the transport equation to a diffusion equation with transport-dependent additive closures. The resulting low-order diffusion equation can be discretized independent of the transport discretization, unlike diffusion synthetic acceleration, and is symmetric positive definite, unlike quasidiffusion. While this method has been shown to be comparable to quasidiffusion in iterative performance for fixed source and time-dependent problems, it is largely unexplored as an eigenvalue problem acceleration scheme due to the belief that the resulting inhomogeneous source makes the problem ill posed. Recently, a preliminary feasibility study was performed on the second moment method for eigenvalue problems. The results suggested comparable performance to quasidiffusion and more robust performance than diffusion synthetic acceleration. This work extends the initial study to more realistic reactor problems using state-of-the-art discretization techniques. Finally, the results in this paper show that the second moment method is more computationally efficient than its alternatives on complex reactor problems with unstructured meshes.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Odd Diffusivity of Chiral Random Motion
Diffusive transport is characterized by a diffusivity tensor which may, in general, contain both a symmetric and an antisymmetric component. Although the latter is often neglected, we derive Green-Kubo relations showing it to be a general characteristic of random motion breaking time-reversal and parity symmetries, as encountered in chiral active matter. In analogy with the odd viscosity appearing in chiral active fluids, we term this component the odd diffusivity. Furthermore, we show how odd diffusivity emerges in a chiral random walk model, and demonstrate the applicability of the Green-Kubo relations through molecular dynamics simulations of a passive tracer particle diffusing in a chiral active bath.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Anomalous losses of energetic particles in the presence of an oscillating radial electric field in fusion plasmas
The confinement of energetic particles in nuclear fusion devices is studied in the presence of an oscillating radial electric field and an axisymmetric magnetic equilibrium. Here, it is shown that, despite the poloidal and toroidal symmetries, initially integrable orbits turn into chaotic regions that can potentially intercept the wall of the tokamak, leading to particle losses. It is observed that the losses exhibit algebraic time decay different from the expected exponential decay characteristic of radial diffusive transport. A dynamical explanation of this behaviour is presented, within the continuous time random walk theory. The central point of the analysis is based on the fact that, contrary to the radial displacement, the poloidal angle is not bounded and a proper statistical analysis can therefore be made, showing for the first time that energetic particle transport can be super-diffusive in the poloidal direction and characterised by asymmetric poloidal displacement. The connection between poloidal and radial positions ensured by the conservation of the toroidal canonical momentum, implies that energetic particles spend statistically more time in the inner region of the tokamak than in the outer one, which explains the observed algebraic decay. This indicates that energetic particles might be efficiently slowed down by the thermal population before leaving the system. Also, the asymmetric transport reveals a new possible mechanism of self-generation of momentum.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Transport of High-energy Charged Particles through Spatially Intermittent Turbulent Magnetic Fields
Identifying the sources of the highest energy cosmic rays requires understanding how they are deflected by the stochastic, spatially intermittent intergalactic magnetic field. Here we report measurements of energetic charged-particle propagation through a laser-produced magnetized plasma with these properties. We characterize the diffusive transport of the particles experimentally. The results show that the transport is diffusive and that, for the regime of interest for the highest-energy cosmic rays, the diffusion coefficient is unaffected by the spatial intermittency of the magnetic field.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
A Comparison of RESRAD and GoldSim Models for Assessing Radiological Dose for a RCRA Landfill - 20418
US Ecology Idaho (USEI) operates a Resource Conservation and Recovery Act (RCRA) Subtitle C, Hazardous Waste Treatment, Storage, and Disposal (TSD) Facility on a 640-acre property in Owyhee County, Idaho. USEI accepts a wide variety of RCRA-exempt low activity radioactive wastes, including naturally occurring radioactive material (NORM) and technologically enhanced NORM (TENORM) (USEI 2009). The performance of the landfill with regard to radiological operating permit requirements was previously assessed using a model constructed with the residual radioactivity (RESRAD) computer program, developed by Argonne National Laboratory for the U.S. Department of Energy (DOE). RESRAD supports the evaluation of several environmental transport pathways related to a radionuclide-contaminated soil source term, but it was not conceived as a model for the evaluation of landfill radiological performance. A more comprehensive and realistic model is desired in order to better support submissions to both the State of Idaho's Department of Environmental Quality as well as the U.S. Nuclear Regulatory Commission. A Performance Assessment (PA) computer model was developed using GoldSim software for the USEI RCRA Subtitle C landfill. The RESRAD computer model was specifically developed for calculating soil cleanup criteria and radiological dose and cancer risk from residual radioactive material in soil. To evaluate site-specific conditions, users may select from among a number of available environmental transport and exposure pathways and modify 'default' parameter values. In GoldSim, a user must construct the model 'from scratch.' However, this modeling is facilitated by a number of specialized elements available in GoldSim to support a radiological mass transport model. These include elements for defining radiological decay and ingrowth, container failure and radiological release, advective and diffusive transport, and other processes. Advantages afforded by the use of RESRAD for modeling radiological dose for a RCRA Subtitle C landfill include ease of use and reasonable flexibility in specifying site-specific conditions. GoldSim allows for considerably more flexibility and site-specificity than RESRAD, including evaluation of potentially relevant environmental transport processes not supported in RESRAD. The probabilistic modeling capabilities of GoldSim also far exceed those of RESRAD. The pros and cons of RESRAD and GoldSim for this modeling problem are explored with a focus on identifying approaches and critical factors in identifying the appropriate platform. The capabilities of RESRAD and GoldSim for mathematically modeling the disposal system will be contrasted and compared. For example, the existing RESRAD radiological safety assessment evaluated potentially complete exposure pathways related to infiltration to groundwater and upwards diffusion of radon. Additional transport pathways identified in the USEI Idaho facility Conceptual Site Model include deposition of radon decay products in cover material, root uptake of radionuclides in disposed wastes by native plants, and mixing of cover material by burrowing animals. Results of the two models and how the different transport and dose pathways affect results will be discussed. (authors)
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Diffusion and Adsorption of 2-Methylpentane and 3-Methylpentane in MFI-Type Zeolite Crystals
Due to the intimate contact of guest molecules with the inner surface of microporous adsorbents, slight changes in the structure of the guest molecules may lead to remarkable changes in their microdynamics. As an impressive example, in this work, diffusion measurements via IR microimaging (IRM) show that the transport diffusivity of 2-methylpentane (2MP) exceeds the value attained for 3-methylpentane (3MP) by a factor of 2−4.5 in silicalite- 1, an MFI-type zeolite crystal and a technically relevant porous host system. This experimental finding is rationalized by comparison with the outcome of dynamically corrected transition state theory (dcTST) simulations.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Selective Biosorption of Valuable Rare Earth Elements Among Co-Occurring Lanthanides
To meet the increasing demand for rare earth elements (REEs) essential for low carbon-intensity energy technologies, new methods are needed for selective REE extraction from unconventional resources. Only a few REEs have significant economic value, but isolation of target rare earths from co-occurring lanthanides is challenging due to their similar chemical behavior. We present a novel approach to enhance separation of specific REEs from lanthanide mixtures. Escherichia coli cells engineered with lanthanide binding tags (LBTs) were immobilized in nonadsorbing, permeable polyethylene glycol diacrylate beads and packed into continuous flow, fixed-bed columns. Breakthrough of 15 rare earths in the +3 oxidation state resulted in notable differences in adsorption selectivity, with greatest separation between europium (Eu) and lanthanum (La) due to competitive displacement. REE adsorption onto fixed-bed columns was predicted by coupling a surface complexation model to a calibrated one-dimensional dual porosity transport model that accounts for interbead advective and intrabead diffusive transport. A tradeoff between high-abundance, low-affinity native carboxyl sites and low-abundance, high-affinity engineered LBT sites dictates process recovery efficiency and selectivity. Key chemical and operational parameters are identified to maximize selective extraction of high-value lanthanides, achieving a threefold enhancement of Eu recovery relative to La in a mixed REE solution.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Statistical distributions for transient transport
Here, this paper introduces the use of statistical distributions based on transport differential equations for clear distinction of transport modes within transient kinetic experiments. More specifically, novel techniques are developed for the transient data obtained through the Temporal Analysis of Products (TAP) reactor and are applicable to experiments where pulse response into a gas flow is used. The methodology allows distinguishing between two domains of diffusion transport in heterogeneous catalytic systems, i.e., Knudsen and non-Knudsen diffusion, using statistical fingerprints, and finding the transition domain. Two distribution parameters were obtained that directly result in coefficients that correspond to the concentration and the rate of transport. Using a linear relationship between the rate and concentration coefficients, Knudsen diffusion is revealed when the rate of transport is constant and non-Knudsen diffusion is confirmed when the rate of transport coefficient is a function of the concentration coefficient. As a result, accurate transport information can be extracted from experimental data even in the presence of comprising instrument drift or noise particularly when analyzing higher pressure pulse responses with complex transport. This enables more direct investigation of experiments influenced by gas-phase reactions.
TAP reactor↗
Self-mixing in microtubule-kinesin active fluid from nonuniform to uniform distribution of activity
Active fluids have applications in micromixing, but little is known about the mixing kinematics of systems with spatiotemporally-varying activity. To investigate, UV-activated caged ATP is used to activate controlled regions of microtubule-kinesin active fluid and the mixing process is observed with fluorescent tracers and molecular dyes. At low Péclet numbers (diffusive transport), the active-inactive interface progresses toward the inactive area in a diffusion-like manner that is described by a simple model combining diffusion with Michaelis-Menten kinetics. At high Péclet numbers (convective transport), the active-inactive interface progresses in a superdiffusion-like manner that is qualitatively captured by an active-fluid hydrodynamic model coupled to ATP transport. Results show that active fluid mixing involves complex coupling between distribution of active stress and active transport of ATP and reduces mixing time for suspended components with decreased impact of initial component distribution. This work will inform application of active fluids to promote micromixing in microfluidic devices.
59 BASIC BIOLOGICAL SCIENCES↗
Soil porous microstructure control over soil organic matter mobility: A multimethod workflow for understanding chemistry-dependent organic matter binding in soil
Soil organic matter (SOM) has attracted a great deal of interest; particularly for its potential to mitigate human derived CO 2 emissions. Studies have demonstrated that SOM plays a critical role in carbon storage and CO 2 sequestration. However, the sorption properties of SOM, which influence its transport in pore water and stabilization within the soil, remain poorly understood. This study develops a workflow to: (1) examine compound-specific advective and diffusive transport and desorption behaviors, (2) quantify desorption rates through stop-flow and continuous-flow column experiments, and (3) evaluate the impact of soil microporosity on SOM mobility using high-resolution imaging and extractions. Intact core column experiments were conducted on Uncultivated (Natural) and Cultivated soil samples, both were arid soils, collected in Washington State. X-ray computed tomography was employed to measure porosity and pore connectivity, while Fourier-transform ion cyclotron resonance mass spectrometry was used to analyze SOM composition. The findings revealed that cultivation increased total carbon and nitrogen levels due to irrigation and fertilization, enhancing carbon capture potential in arid soils. In contrast, the Natural soil, characterized by higher porosity and connectivity, contained more oxidized carbon. Pore network analysis indicated that soil compaction in the Cultivated soil may lead to longer diffusion pathways, significantly influencing SOM transport and stability.
Hydraulic Properties↗
Discrete Fracture Network Modeling to Estimate Upscaled Parameters for the Topopah Spring, Lava Flow, and Tiva Canyon Aquifers at Pahute Mesa, Nevada National Security Site
This report describes the results of Discrete Fracture Network (DFN) simulations for the Topopah Spring Aquifer (TSA), Lava Flow Aquifer, and Tiva Canyon Aquifer (TCA), at Pahute Mesa on the Nevada National Security Site (NNSS), formerly the Nevada Test Site. The research focuses on calculating upscaled groundwater flow and contaminant transport parameters using DFNs generated according to fracture characteristics observed in the TSA, LFA and TCA at Pahute Mesa. The highly fractured and heterogeneous nature of these aquifers makes them candidates for stochastic DFN modeling of radionuclide transport on a small scale with subsequent upscaling. One hundred independent DFN realizations are generated for each aquifer, and the upscaled parameters for continuum simulations of subsurface flow and transport in fractured media at Pahute Mesa are calculated. Our goal is to implement a modeling approach that can translate parameters to larger-scale models that account for local-scale flow and transport processes, such as channelization of flow and transport along a few well connected, large fractures. Additionally, to simulate advective and advective-diffusive transport through the fracture networks, the Time Domain Random Walk (TDRW) approach is applied to account for matrix diffusion into a finite half-space. Moreover, a novel approach to calculate dynamic (active) fracture surface area to reflect flow channeling is implemented. This work will improve the representation of radionuclide transport processes in largescale, regulatory-focused models by providing estimates of hard-to-measure flow and contaminant transport parameters at large scales. In this report, we (1) show recent results of flow and transport simulations on multiple DFN realizations of the TSA, LFA, TCA; (2) discuss the resulting distributions of estimated upscaled parameters; (3) describe the estimation of upscaled parameters for an equivalent parallel-plate continuum model and (4) present a comparison between simulated transport from the equivalent continuum model and an actual DFN.
54 ENVIRONMENTAL SCIENCES↗
An Integrative Model for Soil Biogeochemistry and Methane Processes: I. Model Structure and Sensitivity Analysis
Abstract Environmental changes are anticipated to generate substantial impacts on carbon cycling in peatlands, affecting terrestrial‐climate feedbacks. Understanding how peatland methane (CH 4 ) fluxes respond to these changing environments is critical for predicting the magnitude of feedbacks from peatlands to global climate change. To improve predictions of CH 4 fluxes in response to changes such as elevated atmospheric CO 2 concentrations and warming, it is essential for Earth system models to include increased realism to simulate CH 4 processes in a more mechanistic way. To address this need, we incorporated a new microbial‐functional group‐based CH 4 module into the Energy Exascale Earth System land model (ELM) and tested it with multiple observational data sets at an ombrotrophic peatland bog in northern Minnesota. The model is able to simulate observed land surface CH 4 fluxes and fundamental mechanisms contributing to these throughout the soil profile. The model reproduced the observed vertical distributions of dissolved organic carbon and acetate concentrations. The seasonality of acetoclastic and hydrogenotrophic methanogenesis—two key processes for CH 4 production—and CH 4 concentration along the soil profile were accurately simulated. Meanwhile, the model estimated that plant‐mediated transport, diffusion, and ebullition contributed to ∼23.5%, 15.0%, and 61.5% of CH 4 transport, respectively. A parameter sensitivity analysis showed that CH 4 substrate and CH 4 production were the most critical mechanisms regulating temporal patterns of surface CH 4 fluxes both under ambient conditions and warming treatments. This knowledge will be used to improve Earth system model predictions of these high‐carbon ecosystems from plot to regional scales.
58 GEOSCIENCES↗
Pore‐Scale Modeling of Reactive Transport with Coupled Mineral Dissolution and Precipitation
Abstract We present a new pore‐scale model for multicomponent advective‐diffusive transport with coupled mineral dissolution and precipitation. Both dissolution and precipitation are captured simultaneously by introducing a phase transformation vector field representing the direction and magnitude of the overall phase change. An effective viscosity model is adopted in simulating fluid flow during mineral dissolution‐precipitation that can accurately capture the velocity field without introducing any empirical parameters. The proposed approach is validated against analytical solutions and interface tracking simulations in simplified structures. After validation, the proposed approach is employed in modeling realistic rocks where mineral dissolution and precipitation are dominant at different locations. We have identified three regimes for mineral dissolution‐precipitation coupling: (a) compact dissolution‐precipitation where dissolution is dominant near the inlet and precipitation is dominant near the outlet, (b) wormhole dissolution with clustered precipitation where dissolution generates wormholes in the main flow paths and precipitation clogs the secondary flow paths, and (c) dissolution dominant where all solid grains are gradually dissolved. In the three regimes, the proposed approach provides reliable porosity‐permeability relationships that cannot be described well by traditional macroscale models. We find that the permeability can increase while the overall porosity decreases when the main flow paths are expanded by dissolution and adjacent pore spaces are clogged by precipitation.
58 GEOSCIENCES↗