Modification of the RLA model for presenting a cluster system of a composite material with a fractal filler structure

The paper proposes a modification of the diffusion-limited aggregation model to study the properties of a cluster system. A computational experiment to determine the mutual influence of the sticking probability and the volume concentration of particles on the formation of fractal clusters in a cluster system was carried out in accordance with the second-order orthogonal central compositional plan (OCCP). As a result of a computational experiment in accordance with the OCCP, an equation was obtained for the dependence of the mass fractal dimension of clusters on the volume of particle concentration and the probability of adhesion of diffusing particles and cluster particles in the adhesion zone. This dependence was obtained in a range of volume concentration of particles from 2 to 5 % and the probability of adhesion of diffusing particles and particles of clusters in the adhesion zone from 0.2 to 1.

Inhibition of Lithium Dendrite Growth with Highly Concentrated Ions: Cellular Automaton Simulation and Surrogate Model with Ensemble Neural Networks

We have developed a lattice Monte Carlo (MC) simulation based on the diffusion-limited aggregation model that accounts for the effect of the physical properties of small ions such as inorganic...

Predicting Corrosion Delamination Failure in Active Implantable Medical Devices: Analytical Model and Validation Strategy

The ingress of body fluids or their constituents is one of the main causes of failure of active implantable medical devices (AIMDs). Progressive delamination takes its origin at the junctions where exposed electrodes and conductive pathways enter the implant interior. The description of this interface is considered challenging because electrochemically-diffusively coupled processes are involved. Furthermore, standard tests and specimens, with clearly defined 3-phase boundaries (body fluid-metal-polymer), are lacking. We focus on polymers as substrate and encapsulation and present a simple method to fabricate reliable test specimens with defined boundaries. By using silicone rubber as standard material in active implant encapsulation in combination with a metal surface, a corrosion-triggered delamination process was observed that can be universalised towards typical AIMD electrode materials. Copper was used instead of medical grade platinum since surface energies are comparable but corrosion occurs faster. The finding is that two processes are superimposed there: First, diffusion-limited chemical reactions at interfaces that undermine the layer adhesion. The second process is the influx of ions and body fluid components that leave the aqueous phase and migrate through the rubber to internal interfaces. The latter observation is new for active implants. Our mathematical description with a Stefan-model coupled to volume diffusion reproduces the experimental data in good agreement and lends itself to further generalisation.

Diffusion and surface reaction in porous cubical catalyst: A mathematical approach

Background: Catalysts are the most vital part of any chemical industry. Catalyst is a substance that affects the rate of reaction, but the catalyst itself does not take part in the reaction. Catalysts offer different pathways of reaction by diffusing the reactant inside it to provide a large surface area within a small volume, thus, lowering the activation energy of molecules for reaction. Most of the catalytic reactions take place in liquid-solid or gas-solid interface where catalysts are mostly porous in nature. Spherical and cubic-shaped catalyst particles are commonly used in different industries. Methods: In the first phase of the present study, the physics behind the diffusion inside the catalyst pellet has been discussed. In the second part, governing differential equations have been established at a steady-state condition. For solving the differential equation, the equation is made dimensionless. Physical boundary conditions were used to solve the diffusion equation. The assumption of writing the differential equation of the reaction is elementary. Then the Thiele modulus is derived in terms of the reaction and geometrical parameter (Length) Results and Conclusion: In the third part, the differential equation is solved for first-order reaction with some constant values of the Thiele modulus and three-dimensional plots are obtained using numerical analysis. After that, the obtained Thiele modulus and effectiveness factor plot are compared to draw the conclusion of reaction rate limited and internal diffusion limited.

Self-assembly of photonic crystals by controlling the nucleation and growth of DNA-coated colloids

DNA-coated colloids can self-assemble into an incredible diversity of crystal structures, but their applications have been limited by poor understanding and control over the crystallization dynamics. To address this challenge, we use microfluidics to quantify the kinetics of DNA-programmed self-assembly along the entire crystallization pathway, from thermally activated nucleation through reaction-limited and diffusion-limited phases of crystal growth. Our detailed measurements of the temperature and concentration dependence of the kinetics at all stages of crystallization provide a stringent test of classical theories of nucleation and growth. After accounting for the finite rolling and sliding rates of micrometer-sized DNA-coated colloids, we show that modified versions of these classical theories predict the absolute nucleation and growth rates with quantitative accuracy. We conclude by applying our model to design and demonstrate protocols for assembling large single crystals with pronounced structural coloration, an essential step in creating next-generation optical metamaterials from colloids.

Antioxidants into Nopal (Opuntia ficus-indica), Important Inhibitors of Free Radicals’ Formation

Nopal (Opuntia ficus indica) belonging to the Cactacea family has many nutritional benefits attributed to a wide variety of phenolic and flavonoid compounds. Coumaric acid (COA), ferulic acid (FLA), protocatechuic acid (PRA), and gallic acid (GAA) are the phenolic acids (PhAs) present in nopal. In this study, the role of these PhAs in copper-induced oxidative stress was investigated using the density functional theory (DFT). The PhAs form 5 thermodynamically favorable complexes with Cu(II), their conditional Gibbs free energies of reaction (ΔG’, at pH = 7.4, in kcal/mol) are from −23 kcal/mol to −18 kcal/mol. All of them are bi-dentate complexes. The complexes of PRA and GAA are capable of inhibiting the Cu(II) reduction by both O2•− and Asc−, their reactions with the chelated metal are endergonic having rate constants about ~10−5–102 M−1 s−1, PhAs can prevent the formation of hydroxyl free radicals by chelating the copper ions. Once the hydroxyl radicals are formed by Fenton reactions, the complexes of PhAs with Cu(II) can immediately react with them, thus inhibiting the damage that they can cause to molecules of biological interest. The reactions between PhAs-Cu(II) complexes and hydroxyl free radical were estimated to be diffusion-limited (~108 M−1s−1). Thus, these chelates can reduce the harmful effects caused by the most reactive free radical existent immediately after it is formed by Fenton reactions.

Synthesis of layered vs planar Mo2C: role of Mo diffusion

Chemical Vapor Deposition (CVD) growth of Metal Carbides is of great interest as this method provides large area growth of MXenes. This growth is mainly done using a melted diffusion-based process; however, different morphologies in growth process is not well understood. In this work, we report deterministic synthesis of layered (non-uniform c-axis growth) and planar (uniform c-axis growth) of Molybdenum Carbide (Mo2C) using a diffusion-mediated growth. Mo-diffusion limited growth mechanism is proposed where the competition between Mo and C adatoms determines the morphology of grown crystals. Difference in thickness of catalyst at the edge and center lead to enhanced Mo diffusion which plays a vital role in determining the structure of Mo2C. The layered structures exhibit an expansion in the lattice confirmed by the presence of strain. Density Functional Theory (DFT) shows consistent presence of strain which is dependent upon Mo diffusion during growth. This work demonstrates the importance of precise control of diffusion through the catalyst in determining the structure of Mo2C and contributes to broader understanding of metal diffusion in growth of MXenes.

Implications of Multiple Disequilibrium Textures in Quartz-Hosted Embayments

The faces of volcanic phenocrysts may be marked by imperfections occurring as holes that penetrate the crystal interior. When filled with glass these features, called embayments or reentrants, have been used to petrologically constrain magmatic ascent rate. Embayment ascent speedometry relies on the record of disequilibrium preserved as diffusion-limited volatile concentration gradients in the embayment glass. Clear, glassy embayments are carefully selected for speedometry studies. The use and subsequent descriptions of pristine embayments overrepresent their actual abundance. Here, we provide a textural analysis of the number, morphology, and filling characteristics of quartz-hosted embayments. We target a collection of large (i.e., >20 km3 erupted volume) silicic eruptions, including the Bishop Tuff, Tuff of Bluff Point, Bandelier Tuff, Mesa Falls Tuff, and Huckleberry Ridge Tuff in the United States, Oruanui Tuff in New Zealand, Younger Toba Tuff in Indonesia, the Kos Plateau Tuff in Greece, and the Giant Pumice from La Primavera caldera in Mexico. For each unit, hundreds of quartz crystals were picked and the total number of embayment-hosting crystals were counted and categorized into classifications based on the vesicularity and morphology. We observed significant variability in embayment abundance, form, and vesicularity across different eruptions. Simple, cylindrical forms are the most common, as are dense glassy embayments. Increasingly complex shapes and a range of bubble textures are also common. Embayments may crosscut or deflect prominent internal cathodoluminescence banding in the host quartz, indicating that embayments form by both dissolution and growth. We propose potential additional timescales recorded by embayment disequilibrium textures, namely, faceting, bubbles, and the lack thereof. Embayment formation likely occurs tens to hundreds of years before eruption because embayment surfaces are rounded instead of faceted. Bubble textures in embayments are far from those predicted by equilibrium solubility. Homogenous nucleation conditions likely allow preservation of pressures much greater than magmastatic inside embayments. Our textural observations lend insight into embayment occurrence and formation and guide further embayment studies.