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At least 289 records · Page 16

Effect of controlled magnetic island bifurcation on electron diffusion

Magnetic islands strongly influence cross-field electron transport in magnetized plasmas. In particular, bifurcations of the island topology modify the number and location of O-points, X-points, and separatrix boundaries, thereby altering diffusion pathways. In recent DIII-D experiments, external magnetic perturbations were used to rotate and periodically bifurcate the island on the q = 2 surface, causing a switchback between a q = 2/1-dominated structure and a narrower q = 4/2-dominated structure. To investigate how this topological change affects electron transport, we employ the field line tracing code TRIP3D with an implemented collisional operator. Thermal, tracer electrons launched from O-points, X-points, and outside separatrix boundaries reveal distinct diffusion regimes, including classical, subdiffusive, and superdiffusive behavior, depending on both the dominant island mode and launch location. These results suggest that island bifurcation can alter electron diffusion across rational surfaces, with direct implications for particle confinement. While the present work emphasizes diffusion as a general framework, the findings provide insight into the conditions under which electron trapping into an island or stochastization of the island's separatrix can enable additional mechanisms, such as the generation of energetic electrons.

DIII-D↗

Atomic Diffusion, Segregation, and Grain Boundary Migration in Nickel-Based Alloys from Molecular Dynamics Simulations

Grain boundary diffusion and metal mobility in alloys control material performance in many applications and yet remain poorly understood at a mechanistic level. With advances in accessible time and length scales for computational molecular simulations, and recent force field developments, we now possess tools to help unravel those mechanisms. Using large-scale molecular dynamics simulations, here we examined vacancy-mediated diffusion processes in Ni-5Cr alloy with low and high-energy grain boundaries. We show that atomic diffusion inside the grain boundary plane is about four times higher than bulk diffusion, at any temperature, and exhibits a typical Arrhenius behavior with a very small energy barrier (0~.8 eV for Cr and 0.7 eV for Ni within 1300-1600 K). Additionally, the fastest diffusing species inverts; Cr diffusion was faster than Ni in the bulk but slower in the grain boundaries. This is attributed to the creation of high cohesive energy clusters of Cr at the grain boundary. Grain boundary migration was also observed to be temperature dependent and appears to be two times higher in the 5% Cr alloy than in pure Ni, highlighting the important role of the alloying element on grain boundary motion.

Simonnin, Pauline GN↗

Behavior of bubbles in glassmelts. II - Dissolution of a stationary bubble containing a diffusing and a nondiffusing gas

The effect of a foreign nondiffusing gas on the rate of shrinkage of an oxygen bubble in a soda-lime-silica melt was studied. The rate of change of bubble radius with time was computed using the quasi-stationary approximation. The effects of melt undersaturation and initial fraction of foreign gas in the bubble are considered and compared with those calculated using previously derived expressions.

Weinberg, M. C.↗

Thermal structure of ions and electrons in Saturn's inner magnetosphere

A theoretical model of thermal ion and electron temperatures in Saturn's inner magnetospheres is presented which is based on a fast model of radial diffusive plasma transport. It is shown that the ion and electron temperatures and the latitudinal behavior of temperatures are consistent with the fast diffusion hypothesis, assuming that O(+) is the dominant ion and that its source is the Dione-Tethys plasma torus. The present results reinforce the conclusions of Barbosa (1990).

Barbosa, D. D.↗

Electron-electron interactions in low-dimensional Si:P delta layers

Scientists have long studied the physics of highly disordered conducting systems, seeking to understand the multitude of quantum phenomena that govern how electrons move through material systems. Recently, research into silicon-based quantum computing has made disordered conducting systems, such as Si:P monolayers embedded in isotopically pure Si, technically relevant. Consequently, applying and advancing the theoretical frameworks developed to describe electron behavior in disordered systems is a necessary objective in this field of research. This study investigates key components of dopant-based Si quantum computing devices: embedded regions of highly doped delta layers (δ layers). We examine the transport behavior and the electron-electron interaction (EEI) physics in embedded Si:P δ layers by means of self-consistent magnetotransport measurements. Parameters associated with the electronic transport offer a meaningful quantitative characterization of δ-layer quality and dopant diffusion. In addition, by examining EEI behaviors in a set of samples with embedded Si:P δ layers produced with different PH3 exposure procedures prior to Si encapsulation, we show how details of material synthesis affect the dimensionality of charge carrier interactions in embedded Si:P δ layers. Furthermore, the relationship between δ-layer confinement and EEI screening lengths is established here. This understanding will help validate important models used for device simulation and design and lead to improvements in the control of electrostatic gating of and tunneling transport through Si:P single atom transistors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Micro‐Macro Coupling of Mass‐Loading in Symmetric Magnetic Reconnection With Cold Ions

We investigate how magnetic reconnection is influenced by an inflow of a dense cold ion population. We compare two 2.5D Particle-In-Cell simulations, one containing the cold population and one without. We find that the cold population influences the reconnection process on both global and kinetic scales, and that the dominant contribution can be explained through mass-loading. We provide an analysis of how these multiscale changes are related through kinetic processes in the ion diffusion region, the so-called micro-macro coupling of mass-loading. The inertia of the cold ion population is found to be the significant link that connects the changes on different scales. The cold and warm populations exhibit counter streaming behavior when and after the ion diffusion region reorganizes itself in response to the arrival of the cold population. This signature of the cold population should be observable by spacecraft observatories such as MMS.

Magnetic reconnection↗

Effects of buoyancy on gas jet diffusion flames

The objective of this effort was to gain a better understanding of the fundamental phenomena involved in laminar gas jet diffusion flames in the absence of buoyancy by studying the transient phenomena of ignition and flame development, (quasi-) steady-state flame characteristics, soot effects, radiation, and, if any, extinction phenomena. This involved measurements of flame size and development, as well as temperature and radiation. Additionally, flame behavior, color, and luminosity were observed and recorded. The tests quantified the effects of Reynolds number, nozzle size, fuel reactivity and type, oxygen concentration, and pressure on flame characteristics. Analytical and numerical modeling efforts were also performed. Methane and propane flames were studied in the 2.2 Second Drop Tower and the 5.18-Second Zero-Gravity Facility of NASA LeRC. In addition, a preliminary series of tests were conducted in the KC-135 research aircraft. Both micro-gravity and normal-gravity flames were studied in this program. The results have provided unique and new information on the behavior and characteristics of gas jet diffusion flames in micro-gravity environments.

Bahadori, M. Yousef↗

Mesoporous Thin Film Architectures: Addressing Material Demands through Molecular Self-Assembly

Mesoporous thin films spark interest across a wide range of disciplines due to their tunable nanostructures, large internal surface areas, and strong compatibility with planar optical, electronic, and microfluidic devices. While attention in the porous materials community has shifted toward macroporous or disordered nanoporous systems, a resurgence in mesoporous thin film research is underway, driven by new molecular self-assembly methods, advanced materials chemistry, and improved characterization techniques. The integration of high-χN block copolymer design, kinetically persistent micelle templating, and postdeposition processing protocols now allows control over structural parameters such as pore size, wall thickness, porosity, and connectivity. These advances have overcome many of the thermodynamic and processing constraints that previously limited widespread adoption. Rather than serving only as high-surface-area supports, mesoporous thin films are engineered as active interfaces where responsive chemistries and nanoscale confinement act in tandem. Embedding switchable ligands, thermoresponsive polymers, redox mediators, or ion-selective groups directly within the pore walls enables real-time control over transport, optical, and electrochemical properties. These capabilities open up new directions in adaptive coatings, gated membranes, and fast-response biosensors. To further expand their functional scope, mesoporous films are integrated into hierarchical and multicomponent architectures. Techniques such as triblock terpolymer templating, crack-directed assembly, and nanoimprint lithography allow for control over spatial organization on the micron and submicron scale and pore system orientation. This enables programmable anisotropy, enhanced molecular diffusion, and wavelength-selective photonic behavior, essential for next-generation sensing, catalysis, and energy applications. Such structural and functional complexity requires equally sophisticated characterization. Multimodal and in situ techniques can track material dynamics under operational conditions. Recent progress includes extended-range ellipsometric porosimetry (EP) for hierarchical architectures, vacuum EP for interface energetics, time-resolved EP for diffusion kinetics, and correlative AFM-SAXS mapping. The introduction of advanced neutron-based spectroscopies, particularly quasielastic neutron scattering (QENS), promises to provide real-time access to ion transport dynamics and segmental motion under nanoscale confinement, offering a path toward deeper mechanistic understanding of structure-performance correlations in mesoporous systems. This Account reflects the technical advances made and the interdisciplinary collaborations that have shaped our collective vision. The particular dimensions of mesopores enable us to subtly tune interactions at the molecular, interfacial, and mesoscopic levels that permit us to harness nanoconfinement. What emerges is a versatile, modular platform capable of chemical gating, energy transduction, and sensing with a level of tunability unmatched by other porous materials. We highlight critical challenges including the need for more robust large-area processing, a deeper understanding of dynamic behavior under cycling, and better integration with device-level architectures. Our strategies support the transition of mesoporous thin films into active high-performance components in next-generation energy, environmental, and biomedical systems.

oxides↗

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.↗

Molecular Dynamics Simulation Study of the Protonation State Dependence of Glutamic Acid Transport through a Cyclic Peptide Nanotube

The effect of the protonation state of glutamic acid on its translocation through cyclic peptide nanotubes (CPNs) was assessed by using molecular dynamics (MD) simulations. Anionic (GLU–), neutral zwitterionic (GLU0), and cationic (GLU+) forms of glutamic acid were selected as three different protonation states for an analysis of energetics and diffusivity for acid transport across a cyclic decapeptide nanotube. Based on the solubility-diffusion model, permeability coefficients for the three protonation states of the acid were calculated and compared with experimental results for CPN-mediated glutamate transport through CPNs. Potential of mean force (PMF) calculations reveal that, due to the cation-selective nature of the lumen of CPNs, GLU–, so-called glutamate, shows significantly high free energy barriers, while GLU+ displays deep energy wells and GLU0 has mild free energy barriers and wells inside the CPN. The considerable energy barriers for GLU– inside CPNs are mainly attributed to unfavorable interactions with DMPC bilayers and CPNs and are reduced by favorable interactions with channel water molecules through attractive electrostatic interactions and hydrogen bonding. Unlike the distinct PMF curves, position-dependent diffusion coefficient profiles exhibit comparable frictional behaviors regardless of the charge status of three protonation states due to similar confined environments imposed by the lumen of the CPN. The calculated permeability coefficients for the three protonation states clearly demonstrate that glutamic acid has a strong protonation state dependence for its transport through CPNs, as determined by the energetics rather than the diffusivity of the protonation state. In addition, the permeability coefficients also imply that GLU– is unlikely to pass through a CPN due to the high energy barriers inside the CPN, which is in disagreement with experimental measurements, where a considerable amount of glutamate permeating through the CPN was detected. To resolve the discrepancy between this work and the experimental observations, several possibilities are proposed, including a large concentration gradient of glutamate between the inside and outside of lipid vesicles and bilayers in the experiments, the glutamate activity difference between our MD simulations and experiments, an overestimation of energy barriers due to the artifacts imposed in MD simulations, and/or finally a transformation of the protonation state from GLU– to GLU0 to reduce the energy barriers. Altogether, our study demonstrates that the protonation state of glutamic acid has a strong effect on the transport of the acid and suggests a possible protonation state change for glutamate permeating through CPNs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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↗

Rare Earth and Transition Metal Containing Glasses

Transition metal (TM) and rare earth (RE) ions have been incorporated into many glass systems such as silicate, phosphate, and borosilicate-based oxide glasses, as well as in halide and chalcogenide glasses, that find applications ranging from optical, photonic, and magnetic devices, solid-state battery, to nuclear waste disposal. Understanding the structural role of RE and TM in these glasses can help to develop glass compositions for targeted applications with either high-optical emission efficiency, electrical conductivity, or chemical durability. In this chapter, we first provide a general introduction of the applications and structural features of RE and TM in glasses, then the critical aspects of molecular dynamics (MD) simulations of these glasses such as interatomic potentials, structural analysis tools to study RE and TM ions in glasses and their clustering behaviors, Quantitative Structure–Property Analysis (QSPR), diffusion and dynamic property calculations, and electronic structure calculations to understand electronic defects such as charge trapping and radiation effects are introduced. Three representative case studies are presented: the first one is on MD simulations of erbium- and europium-doped silica and silicate glasses, as well as cerium doped aluminophosphate glasses, that revealed the effect of glass composition on RE ion local structure and clustering behavior. Electronic structure calculations of cerium-doped glass show how the existence of multioxidation states help to mediate radiation-induced damages caused by excited electron–hole pairs was also discussed. The second one focuses on alkali vanadophosphate glasses where the existence of two vanadium oxidation states help to provide electronic conduction in the glasses while alkali ions provide ionic conduction. MD simulations were used to understand vanadium environments and other structural aspects in the phosphate glasses, as well as the ionic transport behaviors of alkali ions. The third case study is on zirconium-containing borosilicate and aluminosilicate glasses that find wide applications in nuclear waste disposal. MD simulations help to provide structural details of zirconium ions that are validated by diffraction and EXAFS spectra. The structural information was used to interpret changes of mechanical properties and chemical durability by using QSPR and other analyses-based MD-generated structure models.

Du, Jincheng↗

Eddy diffusivity operator in homogeneous isotropic turbulence

Here, we use the recently developed macroscopic forcing method to compute the scale-dependent eddy diffusivity characterizing ensemble-averaged scalar and momentum transport in incompressible homogeneous isotropic turbulence. For scales larger than the energy containing eddies, eddy diffusivity is found to be constant and consistent with the Boussinesq approximation. However, for small scales eddy diffusivity is found to vanish inversely proportional to the wave number. Behavior at all scales is reasonably captured by a nonlocal eddy diffusivity operator modeled as D/$\sqrt{I - l^2∇^2}$, where D is the eddy diffusivity in the Boussinesq limit, and l is a constant on the order of the large-eddy length. These results present a direct measurement of eddy diffusivity in turbulence with implications in turbulence modeling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Creep of oxide dispersion strengthened materials /with special reference to T-D nichrome/

Analyses of oxide dispersion strengthened (ODS) alloys shows that their characteristics are mainly due to the creep behavior of the matrix material. Diffusion-controlled slip creep is established as the rate-controlling process in the alloys investigated, with the glide and climb of edge dislocations associated with the subgrain structure as barriers being the specific rate-controlling step. It is found that the stable subgrain size in ODS alloys is usually associated with the spacing between particles 500-1000 A in size, and that their creep behavior is distinguished from that of the matrix material by the existence of a threshold stress that is not well defined microscopically but appears to be related to particles of less than 500 A size.

Lin, J.↗

Comparison of DeePMD, MTP, GAP, ACE and MACE Machine‐Learned Potentials for Radiation‐Damage Simulations: A User Perspective

Accurate and efficient interatomic potentials are essential for molecular dynamics (MD) simulations of radiation damage, gas diffusion, and phase stability in complex ceramics such as LiAlO 2 , especially under extreme conditions relevant to tritium production. Here, we evaluate the performance of six machine-learned interatomic potentials (MLIPs), moment tensor potential (MTP), Gaussian approximation potential, deep potential (DeePMD), atomic cluster expansion (ACE), message-passing ACE (multilayer atomic cluster expansion (MACE) pretrained) and MACE (trained from-scratch), all trained on the same density functional theory dataset with inclusion of tritium. The MLIPs are benchmarked against traditional Buckingham and ReaxFF potentials in terms of energy accuracy, density predictions, thermal equilibration behavior, threshold displacement energy (E d ), tritium diffusivity, and computational cost. Among the models, MTP shows the best overall balance between efficiency and accuracy, with low force and energy errors and realistic E d values for Li and Al. The ACE and MACE (pretrained and trained from scratch) models exhibit high E d (>200 eV) and unphysical pair interactions. DeePMD underestimates Ed due to overly repulsive behavior even at equilibrium distances. All models over-estimate tritium diffusion but the pretrained MACE model behaves well during tritium-diffusion simulations up to 500 K, maintaining diffusivities in the physically consistent 10 −11 m 2 /s range. Finally, we quantify the computational cost of each potential in large-scale atomic/molecular massively parallel simulator, finding that only MTP is more efficient than traditional empirical potentials, while others are significantly more expensive. These findings explain the trade-offs between accuracy and computational cost in MLIP development and provide essential guidance for use in high-throughput radiation damage and gas diffusion simulations in nuclear ceramics.

74 ATOMIC AND MOLECULAR PHYSICS↗

Extended families of critical and stationary droplets for nonequilibrium phase transitions in spatially discrete bistable systems

Bistable nonequilibrium systems are realized in catalytic reaction-diffusion processes, biological transport and regulation, spatial epidemics, etc. Behavior in spatially continuous formulations, described at the mean-field level by reaction-diffusion type equations (RDEs), often mimics that of classic equilibrium van der Waals type systems. When accounting for noise, similarities include a discontinuous phase transition at some value, p eq , of a control parameter, p , with metastability and hysteresis around p eq . For each p , there is a unique critical droplet of the more stable phase embedded in the less stable or metastable phase which is stationary (neither shrinking nor growing), and with size diverging as p → p eq . Spatially discrete analogs of these mean-field formulations, described by lattice differential equations (LDEs), are more appropriate for some applications, but have received less attention. It is recognized that LDEs can exhibit richer behavior than RDEs, specifically propagation failure for planar interphases separating distinct phases. Herein, we show that this feature, together with an orientation dependence of planar interface propagation also deriving from spatial discreteness, results in the occurrence of entire families of stationary droplets. The extent of these families increases approaching the transition and can be infinite if propagation failure is realized. In addition, there can exist a regime of generic two-phase coexistence where arbitrarily large droplets of either phase always shrink. Such rich behavior is qualitatively distinct from that for classic nucleation in equilibrium and spatially continuous nonequilibrium systems.

97 MATHEMATICS AND COMPUTING↗

Simulating hindered grain boundary diffusion using the smoothed boundary method

Abstract Grain boundaries can greatly affect the transport properties of polycrystalline materials, particularly when the grain size approaches the nanoscale. While grain boundaries often enhance diffusion by providing a fast pathway for chemical transport, some material systems, such as those of solid oxide fuel cells and battery cathode particles, exhibit the opposite behavior, where grain boundaries act to hinder diffusion. To facilitate the study of systems with hindered grain boundary diffusion, we propose a model that utilizes the smoothed boundary method to simulate the dynamic concentration evolution in polycrystalline systems. The model employs domain parameters with diffuse interfaces to describe the grains, thereby enabling solutions with explicit consideration of their complex geometries. The intrinsic error arising from the diffuse interface approach employed in our proposed model is explored by comparing the results against a sharp interface model for a variety of parameter sets. Finally, two case studies are considered to demonstrate potential applications of the model. First, a nanocrystalline yttria-stabilized zirconia solid oxide fuel cell system is investigated, and the effective diffusivities are extracted from the simulation results and are compared to the values obtained through mean-field approximations. Second, the concentration evolution during lithiation of a polycrystalline battery cathode particle is simulated to demonstrate the method’s capability.

Materials Science↗

The Flux-integral Method for Multidimensional Convection and Diffusion

The flux-integral method is a procedure for constructing an explicit, single-step, forward-in-time, conservative, control volume update of the unsteady, multidimensional convection-diffusion equation. The convective plus diffusive flux at each face of a control-volume cell is estimated by integrating the transported variable and its face-normal derivative over the volume swept out by the convecting velocity field. This yields a unique description of the fluxes, whereas other conservative methods rely on nonunique, arbitrary pseudoflux-difference splitting procedures. The accuracy of the resulting scheme depends on the form of the subcell interpolation assumed, given cell-average data. Cellwise constant behavior results in a (very artificially diffusive) first-order convection scheme. Second-order convection-diffusion schemes correspond to cellwise linear (or bilinear) subcell interpolation. Cellwise quadratic subcell interpolants generate a highly accurate convection-diffusion scheme with excellent phase accuracy. Under constant-coefficient conditions, this is a uniformly third-order polynomial interpolation algorithm (UTOPIA).

Leonard, B. P.↗