Diffuse Interface Modeling of Grain Boundary Segregation in Metallic Systems.
Abstract not provided.
Abdeljawad, Fadi F.↗
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Nanoscopic dynamics of bicontinous microemulsions: effect of membrane associated protein
Bicontinous microemulsions (BμE) generally consist of nanodomains formed by surfactant in a mixture of water and oil at nearly equal proportions and are potential candidates for the solubilization and purification of membrane proteins. In this paper, we present the first time report of nanoscopic dynamics of surfactant monolayers within BμEs formed by the anionic surfactant sodium dodecyl sulfate (SDS) measured on the nanosecond to picosecond time scale using quasielastic neutron scattering (QENS). BμEs investigated herein consisted of middle phases isolated from Winsor-III microemulsion systems that were formed by mixing aqueous and oil solutions under optimal conditions. QENS data indicates that surfactants undergo two distinct motions, namely (i) lateral motion along the surface of the oil nanodomains and (ii) localized internal motion. Lateral motion can be described using a continuous diffusion model, from which the lateral diffusion coefficient is obtained. Internal motion of surfactant is described using a model which assumes that a fraction of the surfactants’ hydrogens undergoes localized translational diffusion that could be considered confined within a spherical volume. The effect of cytochrome c, an archetypal membrane-associated protein known to strongly partition near the surfactant head groups in BμEs (a trend supported by small-angle X-ray scattering [SAXS] analysis), on the dynamics of BμE has also been investigated. QENS results demonstrated that cytochrome c significantly hindered both the lateral and the internal motions of surfactant. The lateral motion was more strongly affected: a reduction of the lateral diffusion coefficient by 33% was measured. This change is mainly attributable to the strong association of cytochrome c with oppositely charged SDS. In contrast, analysis of SAXS data suggested that thermal fluctuations (for a longer length and slower time scale compared to QENS) were increased upon incorporation of cytochrome c. Finally, this study demonstrates the utility of QENS for evaluating dynamics of BμEs in nanoscopic region, and that proteins directly affect the microscopic dynamics, which is of relevance for evaluating release kinetics of encapsulated drugs from BμE delivery systems and the use of BμEs as biomembrane mimetic systems for investigating membrane protein–biomembrane interactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Modeling fission product diffusion in TRISO fuel particles with BISON
Diffusion of fission products in intact TRISO particles depends on particle geometry, fission product source rates, time, temperature, and temperature-dependent diffusion coefficients. Simulating this diffusion process requires models for source rates and diffusion coefficients, plus computation of the temperature field if not prescribed. In addition, simulation quality depends on discretization of the geometry, appropriate time stepping, and the accuracy of the solution method. In this paper, we explore the simulation of fission product diffusion in TRISO fuel particles using the finite element method via the fuel performance code Bison. Recent material model development has occurred in Bison for each material present in tri-structural isotropic (TRISO) fuel particles: the buffer, inner pyrolytic carbon, silicon carbide, and outer pyrolytic carbon layers, as well as the fuel kernel. Also, new mesh generation and fission product release fraction capabilities have been added. Diffusion capabilities are shown to converge to the correct solution via formal verification tests. A large number of code benchmarking problems are also given, with good results, showing that Bison’s computed release fractions closely match those of other software tools. Finally, a significant validation effort is detailed in which fission product release, measured as part of the AGR-1 capsule experiments, is compared to Bison outputs. Bison outputs compare very well to the experimental data and to PARFUME results.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Comparison of experimental methods for estimating matrix diffusion coefficients for contaminant transport modeling
Here, diffusion cell and diffusion wafer experiments were conducted to compare methods for estimating effective matrix diffusion coefficients in rock core samples from Pahute Mesa at the Nevada Nuclear Security Site (NNSS). A diffusion wafer method, in which a solute diffuses out of a rock matrix that is pre-saturated with water containing the solute, is presented as a simpler alternative to the traditional through-diffusion (diffusion cell) method. Both methods yielded estimates of effective matrix diffusion coefficients that were within the range of values previously reported for NNSS volcanic rocks. The difference between the estimates of the two methods ranged from 14 to 30%, and there was no systematic high or low bias of one method relative to the other. From a transport modeling perspective, these differences are relatively minor when one considers that other variables (e.g., fracture apertures, fracture spacings) influence matrix diffusion to a greater degree and tend to have greater uncertainty than effective matrix diffusion coefficients. For the same relative random errors in concentration measurements, the diffusion cell method yields effective matrix diffusion coefficient estimates that have less uncertainty than the wafer method. However, the wafer method is easier and less costly to implement and yields estimates more quickly, thus allowing a greater number of samples to be analyzed for the same cost and time. Given the relatively good agreement between the methods, and the lack of any apparent bias between the methods, the diffusion wafer method appears to offer advantages over the diffusion cell method if better statistical representation of a given set of rock samples is desired.
54 ENVIRONMENTAL SCIENCES↗
Predictive modeling of CO2 sequestration in deep saline sandstone reservoirs: Impacts of geochemical kinetics
One idea for mitigating the increase in fossil-fuel generated CO{sub 2} in the atmosphere is to inject CO{sub 2} into subsurface saline sandstone reservoirs. To decide whether to try such sequestration at a globally significant scale will require the ability to predict the fate of injected CO{sub 2}. Thus, models are needed to predict the rates and extents of subsurface rock-water-gas interactions. Several reactive transport models for CO{sub 2} sequestration created in the last decade predicted sequestration in sandstone reservoirs of ~17 to ~90 kg CO{sub 2} m{sup -3|. To build confidence in such models, a baseline problem including rock + water chemistry is proposed as the basis for future modeling so that both the models and the parameterizations can be compared systematically. In addition, a reactive diffusion model is used to investigate the fate of injected supercritical CO{sub 2} fluid in the proposed baseline reservoir + brine system. In the baseline problem, injected CO{sub 2} is redistributed from the supercritical (SC) free phase by dissolution into pore brine and by formation of carbonates in the sandstone. The numerical transport model incorporates a full kinetic description of mineral-water reactions under the assumption that transport is by diffusion only. Sensitivity tests were also run to understand which mineral kinetics reactions are important for CO{sub 2} trapping. The diffusion transport model shows that for the first ~20 years after CO{sub 2} diffusion initiates, CO{sub 2} is mostly consumed by dissolution into the brine to form CO{sub 2,aq} (solubility trapping). From 20-200 years, both solubility and mineral trapping are important as calcite precipitation is driven by dissolution of oligoclase. From 200 to 1000 years, mineral trapping is the most important sequestration mechanism, as smectite dissolves and calcite precipitates. Beyond 2000 years, most trapping is due to formation of aqueous HCO{sub 3}{sup -}. Ninety-seven percent of the maximum CO{sub 2} sequestration, 34.5 kg CO{sub 2} per m{sup 3} of sandstone, is attained by 4000 years even though the system does not achieve chemical equilibrium until ~25,000 years. This maximum represents about 20% CO{sub 2} dissolved as CO{sub 2},aq, 50% dissolved as HCO{sub 3}{sup -}{sub ,aq}, and 30% precipitated as calcite. The extent of sequestration as HCO{sub 3}{sup -} at equilibrium can be calculated from equilibrium thermodynamics and is roughly equivalent to the amount of Na+ in the initial sandstone in a soluble mineral (here, oligoclase). Similarly, the extent of trapping in calcite is determined by the amount of Ca2+ in the initial oligoclase and smectite. Sensitivity analyses show that the rate of CO{sub 2} sequestration is sensitive to the mineral-water reaction kinetic constants between approximately 10 and 4000 years. The sensitivity of CO{sub 2} sequestration to the rate constants decreases in magnitude respectively from oligoclase to albite to smectite.
54 ENVIRONMENTAL SCIENCES↗
Co-ion specific effect on sodium halides sorption and transport in a cross-linked poly(p-styrene sulfonate-co-divinylbenzene) for membrane applications
Here, sodium halide sorption and transport in a cation exchange membrane based on cross-linked poly(p-styrene sulfonate-co-divinylbenzene) (CR61) were investigated experimentally and theoretically. At fixed co-ion valence, sodium halide partitioning between aqueous electrolyte solutions and ion exchange polymers is only minimally sensitive to co-ion chemical identity. NaCl, NaF and NaI exhibit similar solubility coefficients in CR61, which agrees reasonably well with predictions of the Donnan-Manning model, especially at high external salt concentrations. Ion activity coefficients in the membrane were evaluated and ion sorption thermodynamics were investigated. Ion diffusion coefficients in CR61 were predicted using a recently developed framework based on the Manning diffusion model, which accounts for electrostatic effects on ion diffusion, and the Mackie-Meares model, which accounts for tortuosity/area effects on ion diffusion in swollen polymers. Model predictions agree reasonably well with the experimental data, especially at high external salt concentrations. The observed decrease in salt diffusion coefficients in CR61 relative to values in aqueous solutions is due primarily to tortuosity/area effects. Salt diffusion coefficients correlate with co-ion hydrated radius and membrane water content. Finally, salt permeability coefficients predicted using the solution-diffusion model exhibit good agreement with experimental data, especially at external salt concentration greater than 0.1 mol/L.
42 ENGINEERING↗
Using High-Fidelity Radiation Transport Methods to Supplement the Diffusion Approximation at Material Interfaces
Today, many radiation-hydrodynamics simulations use methods that combine hydrodynamics and radiation diffusion algorithms. The diffusion model has been used because it provides faster calculations for the radiation scalar flux than the full radiation transport model. However, it is well-known that diffusion cannot resolve “transport effects” at material interfaces. This could cause erroneous predictions when coupling the radiation results with a material hydrodynamics calculation. In this work, the “transport effects” are thoroughly characterized using IMC and SN transport methods. Based on the information obtained from this study, new models based on diffusion that can capture these effects are developed. These models are subsequently compared with the full radiation transport model. It is hoped that the new models can be used to provide improved predictions in rad-hydro simulations, such as in ICF capsule implosions.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Sequential Infiltration Synthesis of Multinary Metal Oxides: The Role of Precursor Diffusion and Reactivity
Understanding volatile metal–organic precursor transport in polymer matrices during sequential infiltration synthesis (SIS) is critical to the design of hybrid materials of tailored composition and uniform structure. Here, we investigate the diffusion and reaction behavior of diethylzinc (DEZ) in poly(methyl methacrylate) (PMMA) matrices with variable indium and zinc incorporation. Unlike conventional SIS where precursors adduct or react directly with the polymer backbone, DEZ shows minimal interaction with PMMA. However, DEZ may interact strongly with In–OH or Zn–OH moieties that are previously incorporated into a PMMA thick film. Using spectroscopic ellipsometry, X-ray photoelectron spectroscopy depth profiling, and EDX line scans, we quantify Zn incorporation as a function of exposure time, polymer thickness, and previous infiltration steps. The Zn distribution evolves from surface-localized to deep within the ∼1 μm thick film with increasing DEZ exposures up to 30 min. A reaction-diffusion model incorporating a hindering factor to capture diffusivity decay due to product accumulation reproduces the Zn depth profile and yields physically meaningful parameters to guide future growth. Furthermore, this study provides a framework for interpreting metal–organic precursor infiltration behavior and highlights the utility of model-guided SIS process design.
diethylzinc↗
Salt and ion transport in a series of crosslinked AMPS/PEGDA hydrogel membranes
Salt permeability and ionic conductivity are critical properties for membranes in water purification and energy applications. Both properties depend on individual ion sorption and diffusion coefficients, which are significantly influenced by polymer chemical and physical parameters such as fixed charge concentration and membrane water content. However, systematic studies connecting polymer structure to ion transport properties are still lacking. In this study, a series of uncharged and charged membranes were synthesized using poly(ethylene glycol) diacrylate (PEGDA) as a cross-linker and 2-acrylamido-2-methyl-1-propanesulfonic acid (AMPS) as a charged monomer. Membrane fixed charge concentration and water uptake were systematically varied by adjusting AMPS content in the pre-polymerization mixture. Salt sorption and permeability coefficients and ionic conductivity of these membranes were measured as a function of NaCl solution concentration (0.01–1 M). Combining the solution-diffusion model and Nernst-Planck equation, individual ion diffusion coefficients were calculated. Experimental Na + diffusion coefficients for all materials were well described by the Mackie and Meares tortuosity model, highlighting the strong influence of water content on ion diffusivity in both uncharged and charged polymers. Model predictions for Cl – diffusion coefficients agree reasonably well with experimental values, with some deviations occurring in more highly charged membranes. Finally, this discrepancy might result from interactions not captured by the Mackie and Meares model (e.g., fixed charge-ion interactions).
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Flow matching meets biology and life science: a survey
Over the past decade, advances in generative modeling, such as generative adversarial networks, masked autoencoders, and diffusion models, have significantly transformed biological research and discovery, enabling breakthroughs in molecule design, protein generation, catalysis discovery, drug discovery, and beyond. At the same time, biological applications have served as valuable testbeds for evaluating the capabilities of generative models. Recently, flow matching has emerged as a powerful and efficient alternative to diffusion-based generative modeling, with growing interest in its application to problems in biology and life sciences. This paper presents the first comprehensive survey of recent developments in flow matching and its applications in biological domains. We begin by systematically reviewing the foundations and variants of flow matching, and then categorize its applications into three major areas: biological sequence modeling, molecule generation and design, and peptide and protein generation. For each, we provide an in-depth review of recent progress. We also summarize commonly used datasets and software tools, and conclude with a discussion of potential future directions.
59 BASIC BIOLOGICAL SCIENCES↗
Ge auto-doping and out-diffusion in InGaP grown on Ge substrate and their effects on the ordering of InGaP
We report on the Ge auto-doping and out-diffusion in InGaP epilayer with Cu-Pt ordering grown on 4-in. Ge substrate. Ge profiles determined from secondary ion mass spectrometry indicate that the Ge out-diffusion depth is within 100 nm. However, the edge of the wafer suffers from stronger Ge gas-phase auto-doping than the center, leading to ordering deterioration in the InGaP epilayer. In the edge, we observed a residual Cu-Pt ordering layer left beneath the surface, suggesting that the ordering deterioration takes place after the deposition rather than during the deposition and In/Ga inter-diffusion enhanced by Ge vapor-phase auto-doping is responsible for the deterioration. We thus propose a di-vacancy diffusion model, in which the amphoteric Ge increases the di-vacancy density, resulting in a Ge density dependent diffusion. In the model, the In/Ga inter-diffusion and Ge out-diffusion are realized by the random hopping of In/Ga host atoms and Ge atoms to di-vacancies, respectively. Simulation based on this model well fits the Ge out-diffusion profiles, suggesting its validity. By comparing the Ge diffusion coefficient obtained from the fitting and the characteristic time constant of ordering deterioration estimated from the residual ordering layer, we found that the hopping rates of Ge and the host atoms are in the same order of magnitude, indicating that di-vacancies are bound in the vicinity of Ge atoms.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Room-Temperature Micron-Scale Exciton Migration in a Stabilized Emissive Molecular Aggregate
We report 1.6 ± 1 μm exciton transport in self-assembled supramolecular light-harvesting nanotubes (LHNs) assembled from amphiphillic cyanine dyes. We stabilize LHNs in a sucrose glass matrix, greatly reducing light and oxidative damage and allowing the observation of exciton–exciton annihilation signatures under weak excitation flux. Fitting to a one-dimensional diffusion model, we find an average exciton diffusion constant of 55 ± 20 cm 2 /s, among the highest measured for an organic system. We develop a simple model that uses cryogenic measurements of static and dynamic energetic disorder to estimate a diffusion constant of 32 cm 2 /s, in agreement with experiment. We ascribe large exciton diffusion lengths to low static and dynamic energetic disorder in LHNs. We argue that matrix-stabilized LHNS represent an excellent model system to study coherent excitonic transport.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Simulation of stochastic diffusion via first exit times
In molecular biology it is of interest to simulate diffusion stochastically. In the mesoscopic model we partition a biological cell into unstructured subvolumes. In each subvolume the number of molecules is recorded at each time step and molecules can jump between neighboring subvolumes to model diffusion. The jump rates can be computed by discretizing the diffusion equation on that unstructured mesh. If the mesh is of poor quality, due to a complicated cell geometry, standard discretization methods can generate negative jump coefficients, which no longer allows the interpretation as the probability to jump between the subvolumes. We propose a method based on the mean first exit time of a molecule from a subvolume, which guarantees positive jump coefficients. Two approaches to exit times, a global and a local one, are presented and tested in simulations on meshes of different quality in two and three dimensions.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Toroidal modeling of plasma flow damping and density pump-out by RMP during ELM mitigation in HL-2A
Reduction of both the plasma density and toroidal flow speed, due to application of the predominantly n = 1 (n is the toroidal mode number) resonant magnetic perturbation (RMP) for controlling the edge localized mode in the HL-2A tokamak, is numerically investigated utilizing the quasi-linear initial-value code MARS-Q (Liu et al 2013 Phys. Plasmas 20 042503). Simulation results reveal that the neoclassical toroidal viscosity (NTV) due to three dimensional fields plays the key role in modifying the plasma momentum and particle transport in the HL-2A discharge. By comparing the modeling results with the measured density pump-out in the experiment, the electron NTV particle flux model, in combination with the free-boundary condition for the axisymmetric change of the density at the plasma edge, is found to yield the best agreement in terms of both the pump-out level and the overall time scale. Further sensitivity studies show that the simulated density pump-out level is reasonably robust against variations in the model assumptions, including the particle diffusion model and the non-ambipolar versus ambipolar NTV particle flux. The latter however affects the time scale for reaching the steady state solution. Finally, it is found that the plasma edge-peeling response, the NTV torque, as well as the plasma momentum and particle transport, all are sensitive to the toroidal phase difference between the upper and lower rows of the RMP coil currents in HL-2A, with the 30 ∘ coil phasing producing the minimal side effects on the plasma.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
LA-R43S6-L1 Postshot Report [Slides]
The Ranchero LA-R43S6-L1 test (formerly referred to as LA-43S-L1. The R specifically designates it is a Ranchero device and the 6 indicates a 6” high explosive charge diameter in anticipation of using larger diameters in the future.) was conducted on 3/8/17 with good success. The experiment was the first test of a “Swooped” Ranchero flux compression generator (FCG), and the load for the test was an aluminum imploding liner. In addition to the swoop, the stator was anodized to provide an insulating layer instead of one or more layers of polyethylene as had been the case for all earlier Ranchero tests. Using the Firing point TA-39-88 capacitor bank, 3.5 MA was delivered to the FCG for the initial magnetic field, and 36.4 MA were delivered to the load having an initial inductance of 2.5 nH. Implosion speeds over 1.1 cm/us were recorded, which exceeds previous LANL solid liner experimental results. The test was diagnosed with 18 PDV channels, 12 of which recorded liner implosion data, and the other 6 of which tracked the FCG armature during flux compression. These armature expansion data recorded during flux compression are the first of their kind, and it was previously unknown, due to unknown effects of the SF 6 in the flux compression volume, whether or not the expansion could be recorded using the PDV technique. Post shot 2D MHD calculations employed a complete external circuit model, and an improved flux diffusion model not available prior to the test. Results from these simulations show very good agreement with the experimental result. Four PDV channels recorded the liner implosion viewed radially outward from the center of the liner. All four of these probes recorded implosion velocities greater that 1 cm/µs, with the cylindrical center displaced by ~2 mm from actual center. Four PDV channels looked at +10° angles from the CMU wall, and four looked at -10° angles. A glide plane interaction is shown moving toward the center of the liner in MHD calculations, and PDV probes provide confirmation. The high explosive (HE) in the LA-R43S6-L1 test was PBX 9501 which had to be glued together in many pieces, and the test was preceded by a camera test to verify that the PBX 9501 could be assembled with acceptable tolerance in glue joints to prevent severing the armature during expansion. The camera test verified an acceptable armature performance, and results are given in complete detail in a post shot report LA-UR-19-20124, and summarized here. This report provides complete detail of the considerable body of data obtained on the test and in the post shot calculations. It is prepared in Power Point for ease of preparation and future review. Shot documentation available in the LANL on-line library are included as references, and non-referenceable documents will be cited and stored in an LA- R43S6-L1 post shot folder stored on an M-6 shared drive. Fabrication drawings are also maintained in an M-6 shared drive and paper files are available from M-6 personnel. This report will be maintained as a PowerPoint document on the shared drive, as well, since included movies will play and graphs from Excel files retain information in the PowerPoint versions. PDF versions are required for clearance and are not to large to send by e-mail.
42 ENGINEERING↗
Taking the CCDs to the ultimate performance for low threshold experiments
Scientific grade CCDs show atractive capabilities for the detection of particles with small energy deposition in matter. Their very low threshold of approximately 40 eV and their good spatial reconstruction of the event are key properties for currently running experiments: CONNIE and DAMIC. Both experiments can benefit from any increase of the detection efficiency of nuclear recoils at low energy. In this work we present two different approaches to increase this efficiency by increasing the SNR of events. The first one is based on the reduction of the readout noise of the device, which is the main contribution of uncertainty to the signal measurement. New studies on the electronic noise from the integrated output amplifier and the readout electronics will be presented together with result of a new configuration showing a lower limit on the readout noise which can be implemented on the current setup of the CCD based experiments. A second approach to increase the SNR of events at low energy that will be presented is the studies of the spatial conformation of nuclear recoil events at different depth in the active volume by studies of new effects that differ from expected models based on not interacting diffusion model of electrons in the semiconductor.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
A New Photocatalyst Bismuth Oxo Citrate: Synthesis, Characterization, and Photocatalytic Performance
A new photocatalyst bismuth oxo citrate was synthesized by facile precipitation process with calcination at 200 8C. The photocatalyst was characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), Fouriertransform infrared (FTIR) spectroscopy, N2 sorptometry, and elemental analysis. Morphologically, it is composed of polyhedral particles with different, irregular shapes and sizes. The specific surface area (SSA) of the photocatalyst was 8.92 m2 g-1. It showed very good photocatalytic performance and reusability. Total decolorization of Reactive Blue 19 (RB19) was achieved in less than 10 minutes, which is much faster in comparison with TiO{sub 2} P25. Also, bismuth oxo citrate showed higher photocatalytic activity than other photocatalysts based on bismuth compounds reported by other authors. Optimal photocatalysis parameters were pH 2 and photocatalyst dose of 250 mg dm-3. The decolorization rate was found to decrease as initial dye concentration increased. The photocatalytic data best fitted to L-H kinetic model with pseudo-first order reaction rate. Chrastil diffusion model showed that diffusion has not influence on the process. Water Environ. Res., 90, 719 (2018). © 2018 Water Environment Federation.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Expected Power-Utility Maximization Under Incomplete Information and with Cox-Process Observations
We consider the problem of maximization of expected terminal power utility (risk sensitive criterion). The underlying market model is a regime-switching diffusion model where the regime is determined by an unobservable factor process forming a finite state Markov process. The main novelty is due to the fact that prices are observed and the portfolio is rebalanced only at random times corresponding to a Cox process where the intensity is driven by the unobserved Markovian factor process as well. This leads to a more realistic modeling for many practical situations, like in markets with liquidity restrictions; on the other hand it considerably complicates the problem to the point that traditional methodologies cannot be directly applied. The approach presented here is specific to the power-utility. For log-utilities a different approach is presented in Fujimoto et al. (Preprint, 2012).
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗