Wetting Effect Induced Depletion and Adsorption Layers: Diffuse Interface Perspective.

When a multi-component fluid contacts arigid solid substrate, the van der Waals interaction between fluids and substrate induces a depletion/adsorption layer depending on the intrinsic wettability of the system. In this study, we investigate the depletion/adsorption behaviors of A-B fluid system. We derive analytical expressions for the equilibrium layer thickness and the equilibrium composition distribution near the solid wall, based on the theories of de Gennes and Cahn. Our derivation is verified through phase-field simulations, wherein the substrate wettability, A-B interfacial tension, and temperature are systematically varied. Our findings underscore two pivotal mechanisms governing the equilibrium layer thickness. With an increase in the wall free energy, the substrate wettability dominates the layer formation, aligning with de Gennes' theory. When the interfacial tension increases, or temperature rises, the layer formation is determined by the A-B interactions, obeying Cahn's theory. Additionally, we extend our study to non-equilibrium systems where the initial composition deviates from the binodal line. Notably, macroscopic depletion/adsorption layers form on the substrate, which are significantly thicker than the equilibrium microscopic layers. This macroscopic layer formation is attributed to the interplay of phase separation and Ostwald ripening. We anticipate that the present finding could deepen our knowledge on the depletion/adsorption behaviors of immiscible fluids.

Crustal fingering facilitates free-gas methane migration through the hydrate stability zone.

Widespread seafloor methane venting has been reported in many regions of the world oceans in the past decade. Identifying and quantifying where and how much methane is being released into the ocean remains a major challenge and a critical gap in assessing the global carbon budget and predicting future climate [C. Ruppel, J. D. Kessler. Rev. Geophys. 55, 126-168 (2017)]. Methane hydrate ([Formula: see text]) is an ice-like solid that forms from methane-water mixture under elevated-pressure and low-temperature conditions typical of the deep marine settings (>600-m depth), often referred to as the hydrate stability zone (HSZ). Wide-ranging field evidence indicates that methane seepage often coexists with hydrate-bearing sediments within the HSZ, suggesting that hydrate formation may play an important role during the gas-migration process. At a depth that is too shallow for hydrate formation, existing theories suggest that gas migration occurs via capillary invasion and/or initiation and propagation of fractures (Fig. 1). Within the HSZ, however, a theoretical mechanism that addresses the way in which hydrate formation participates in the gas-percolation process is missing. Here, we study, experimentally and computationally, the mechanics of gas percolation under hydrate-forming conditions. We uncover a phenomenon-crustal fingering-and demonstrate how it may control methane-gas migration in ocean sediments within the HSZ.

Surface induced melting of long Al nanowires: phase field model and simulations for pressure loading and without it.

In this paper, melting of long Al nanowires is studied using a phase field model in which deviatoric transformation strain described by a kinetic equation produces a promoting driving force for both melting and solidification and consequently, a lower melting temperature is resolved. The coupled system of the Ginzburg-Landau equation for solidification/melting transformation, the kinetic equation for the deviatoric transformation strain and elasticity equations are solved using the COMSOL finite element code to obtain the evolution of melt solution. A deviatoric strain kinetic coefficient is used which results in the same pressure as that calculated with the Laplace equation in a solid neglecting elastic stresses. The surface and bulk melting temperatures are calculated for different nanowire diameters without mechanical loading which shows a good agreement with existing MD and analytical results. For radiiR> 5 nm, a complete surface solid-melt interface is created which propagates to the center. For smaller radii, premelting occurs everywhere starting from the surface and the nanowire melts without creating the interface. The melting rate shows an inverse power relationship with radius forR< 15 nm. For melting under pressure, the model with constant bulk modulus results in an unphysical parabolic variation versus pressure in contrast to the almost linear increase of the melting temperature versus pressure from known MD simulations. Such drawback is resolved by considering the pressure dependence of the bulk modulus through the Murnaghan's equation due to which an almost linear increase of the melting temperature versus pressure is obtained. Also, a reduction of the interface width and a significant increase of the melting rate versus pressure are found. The presented model and results allow for a better understanding of the premelting and melting of different metallic nanowires with various loading conditions and structural defects.

Induced side-branching in smooth and faceted dendrites: theory and phase-field simulations.

The present work is devoted to the phenomenon of induced side branching stemming from the disruption of free dendrite growth. We postulate that the secondary branching instability can be triggered by the departure of the morphology of the dendrite from its steady state shape. Thence, the instability results from the thermodynamic trade-off between non monotonic variations of interface temperature, surface energy, kinetic anisotropy and interface velocity within the Gibbs-Thomson equation. For the purposes of illustration, the toy model of capillary anisotropy modulation is prospected both analytically and numerically by means of phase-field simulations. It is evidenced that side branching can befall both smooth and faceted dendrites, at a normal angle from the front tip which is specific to the nature of the capillary anisotropy shift applied. This article is part of the theme issue 'Transport phenomena in complex systems (part 2)'.

Multiscale analysis of crystalline defect formation in rapid solidification of pure aluminium and aluminium-copper alloys.

Rapid solidification leads to unique microstructural features, where a less studied topic is the formation of various crystalline defects, including high dislocation densities, as well as gradients and splitting of the crystalline orientation. As these defects critically affect the material's mechanical properties and performance features, it is important to understand the defect formation mechanisms, and how they depend on the solidification conditions and alloying. To illuminate the formation mechanisms of the rapid solidification induced crystalline defects, we conduct a multiscale modelling analysis consisting of bond-order potential-based molecular dynamics (MD), phase field crystal-based amplitude expansion simulations, and sequentially coupled phase field-crystal plasticity simulations. The resulting dislocation densities are quantified and compared to past experiments. The atomistic approaches (MD, PFC) can be used to calibrate continuum level crystal plasticity models, and the framework adds mechanistic insights arising from the multiscale analysis. This article is part of the theme issue 'Transport phenomena in complex systems (part 2)'.

The shape of dendritic tips: a test of theory with computations and experiments.

This article is devoted to the study of the tip shape of dendritic crystals grown from a supercooled liquid. The recently developed theory (Alexandrov & Galenko 2020 Phil. Trans. R. Soc. A 378, 20190243. (doi:10.1098/rsta.2019.0243)), which defines the shape function of dendrites, was tested against computational simulations and experimental data. For a detailed comparison, we performed calculations using two computational methods (phase-field and enthalpy-based methods), and also made a comparison with experimental data from various research groups. As a result, it is shown that the recently found shape function describes the tip region of dendritic crystals (at the crystal vertex and some distance from it) well. This article is part of the theme issue 'Transport phenomena in complex systems (part 1)'.

Computational thermodynamics and microstructure simulations to understand the role of grain boundary phase in Nd-Fe-B hard magnets.

To control the coercivity of Nd hard magnets efficiently, the thermal stability of constituent phases and the microstructure changes observed in hard magnets during thermal processes should be understood. Recently, the CALPHAD method and phase-field method have been recognized as promising approaches to realize phase stability and microstructure developments in engineering materials. Thus, we applied these methods to understand the thermodynamic feature of the grain boundary phase and the microstructural developments in Nd-Fe-B hard magnets. The results are as follows. (1) The liquid phase is a promising phase for covering the Nd2Fe14B grains uniformly. (2) The metastable phase diagram of the Fe-Nd-B ternary system suggests that the tie line end of the liquid phase changes drastically depending on the average composition of Nd. (3) The Nd concentration in the grain boundary phase can reach 100 at% if the volume fraction of the grain boundary phase is constrained. (4) The effect of Cu addition to the Nd-Fe-B system on the microstructural morphology is reasonably modeled based on the phase-field method. (5) The morphology of the liquid phase can be controlled using phase separation in the liquid phase and the grain size of the Nd2Fe14B phase.

Effect of Shear Flow on Nanoparticles Migration near Liquid Interfaces.

The effect of shear flow on spherical nanoparticles (NPs) migration near a liquid-liquid interface is studied by numerical simulation. We have implemented a compact model through which we use the diffuse interface method for modeling the two fluids and the molecular dynamics method for the simulation of the motion of NPs. Two different cases regarding the state of the two fluids when introducing the NPs are investigated. First, we introduce the NPs randomly into the medium of the two immiscible liquids that are already separated, and the interface is formed between them. For this case, it is shown that before applying any shear flow, 30% of NPs are driven to the interface under the effect of the drag force resulting from the composition gradient between the two fluids at the interface. However, this percentage is increased to reach 66% under the effect of shear defined by a Péclet number Pe = 0.316. In this study, different shear rates are investigated in addition to different shearing times, and we show that both factors have a crucial effect regarding the migration of the NPs toward the interfacial region. In particular, a small shear rate applied for a long time will have approximately the same effect as a greater shear rate applied for a shorter time. In the second studied case, we introduce the NPs into the mixture of two fluids that are already mixed and before phase separation so that the NPs are introduced into the homogenous medium of the two fluids. For this case, we show that in the absence of shear, almost all NPs migrate to the interface during phase separation, whereas shearing has a negative result, mainly because it affects the phase separation.

Mathematical modelling in cell migration: tackling biochemistry in changing geometries.

Directed cell migration poses a rich set of theoretical challenges. Broadly, these are concerned with (1) how cells sense external signal gradients and adapt; (2) how actin polymerisation is localised to drive the leading cell edge and Myosin-II molecular motors retract the cell rear; and (3) how the combined action of cellular forces and cell adhesion results in cell shape changes and net migration. Reaction-diffusion models for biological pattern formation going back to Turing have long been used to explain generic principles of gradient sensing and cell polarisation in simple, static geometries like a circle. In this minireview, we focus on recent research which aims at coupling the biochemistry with cellular mechanics and modelling cell shape changes. In particular, we want to contrast two principal modelling approaches: (1) interface tracking where the cell membrane, interfacing cell interior and exterior, is explicitly represented by a set of moving points in 2D or 3D space and (2) interface capturing. In interface capturing, the membrane is implicitly modelled analogously to a level line in a hilly landscape whose topology changes according to forces acting on the membrane. With the increased availability of high-quality 3D microscopy data of complex cell shapes, such methods will become increasingly important in data-driven, image-based modelling to better understand the mechanochemistry underpinning cell motion.

Role of domain in pattern formation.

Pattern formation during development is one of the elegant self-organized phenomena that allow cells to regulate their functions. At all levels, from DNA to a tissue or organ, many developmental processes include the determination of cellular functions through pattern formation. To elucidate the mechanism underlying pattern formation, numerous mathematical models have been developed and applied. However, model simplification has resulted in the role of domains not being seriously considered in pattern formation. Here, we introduce a novel application of the phase-field method for analysis of chromatin dynamics, and a mathematical approach that includes domain information into a biochemical model of pattern formation. Using this new modeling method, here, we consider the role of nuclear and cellular cell shapes on pattern formation.

A new application of the phase-field method for understanding the mechanisms of nuclear architecture reorganization.

Specific features of nuclear architecture are important for the functional organization of the nucleus, and chromatin consists of two forms, heterochromatin and euchromatin. Conventional nuclear architecture is observed when heterochromatin is enriched at nuclear periphery, and it represents the primary structure in the majority of eukaryotic cells, including the rod cells of diurnal mammals. In contrast to this, inverted nuclear architecture is observed when the heterochromatin is distributed at the center of the nucleus, which occurs in the rod cells of nocturnal mammals. The inverted architecture found in the rod cells of the adult mouse is formed through the reorganization of conventional architecture during terminal differentiation. Although a previous experimental approach has demonstrated the relationship between these two nuclear architecture types at the molecular level, the mechanisms underlying long-range reorganization processes remain unknown. The details of nuclear structures and their spatial and temporal dynamics remain to be elucidated. Therefore, a comprehensive approach, using mathematical modeling, is required, in order to address these questions. Here, we propose a new mathematical approach to the understanding of nuclear architecture dynamics using the phase-field method. We successfully recreated the process of nuclear architecture reorganization, and showed that it is robustly induced by physical features, independent of a specific genotype. Our study demonstrates the potential of phase-field method application in the life science fields.

Austenite grain growth simulation considering the solute-drag effect and pinning effect.

The pinning effect is useful for restraining austenite grain growth in low alloy steel and improving heat affected zone toughness in welded joints. We propose a new calculation model for predicting austenite grain growth behavior. The model is mainly comprised of two theories: the solute-drag effect and the pinning effect of TiN precipitates. The calculation of the solute-drag effect is based on the hypothesis that the width of each austenite grain boundary is constant and that the element content maintains equilibrium segregation at the austenite grain boundaries. We used Hillert's law under the assumption that the austenite grain boundary phase is a liquid so that we could estimate the equilibrium solute concentration at the austenite grain boundaries. The equilibrium solute concentration was calculated using the Thermo-Calc software. Pinning effect was estimated by Nishizawa's equation. The calculated austenite grain growth at 1473-1673 K showed excellent correspondence with the experimental results.

Modeling fracture in multilayered teeth using the finite volume-based phase field method.

The present work, utilizing the finite volume-based phase field method (FV-based PFM), aims to investigate the initiation and propagation of cracks in the second molar of the left mandible under occlusal loading. By reconstructing cone beam computed tomography scans of the patient, the true morphology and internal mesostructure of the entire tooth are implemented into numerical simulations, including both 2D slice models and a realistic 3D model. Weibull functions are introduced to represent the tooth's heterogeneity, enabling the stochastic distribution characteristics of mechanical parameters. The results indicate that stronger heterogeneity leads to greater crack tortuosity, uneven damage distribution, and lower fracture stress. Additionally, different cusp angles (50° and 70°) and pre-existing fissure morphologies (i.e., U-shape, V-shape, IK-shape, I-shape, and IY-shape) also significantly affect the mechanical performance of the tooth. The study reveals that different cusp angles affect the location of crack initiation. Overall, this work demonstrates the utility of the FV-based PFM framework in capturing the complex fracture behavior of teeth, which can contribute to improved clinical treatment and prevention of tooth fractures. The insights gained from this study can inform the design of dental crown restorations and the optimization of cusp inclination and contact during clinical occlusal adjustments.

Numerical Investigation of Fracture Behaviour of Polyurethane Adhesives under the Influence of Moisture.

The mechanical behaviour of polymer adhesives is influenced by the environmental conditions leading to ageing and affecting the integrity of the material. The polymer adhesives have hygroscopic behaviour and tend to absorb moisture from the environment, causing the material to swell without applying external load. The focus of the work is to investigate the viscoelastic material behaviour under ageing conditions. The constitutive equations and the governing equations to numerically investigate the fracture in swollen viscoelastic material are discussed to describe the numerical implementation. Phase-field damage modelling has been used in numerical studies of ductile and brittle materials for a long time. The finite-strain phase-field damage model is used to investigate the fracture behaviour in aged viscoelastic polymer adhesives. The finite-strain viscoelastic model is formulated based on the continuum rheological model by combining spring and Maxwell elements in parallel. Commercially available post-cured crosslinked polyurethane adhesives are used in the current investigation. Post-cured samples of crosslinked polyurethane adhesives are prepared for different humidity conditions under isothermal conditions. These aged samples are used to perform tensile and tear tests and the test data are used to identify the material parameters from the curve fitting process. The experiment and simulation are compared to relate the findings and are the first step forward to improve the method to model crosslinked polymers.

Simulation of Frost-Heave Failure of Air-Entrained Concrete Based on Thermal-Hydraulic-Mechanical Coupling Model.

The internal pore structural characteristics and microbubble distribution features of concrete have a significant impact on its frost resistance, but their size is relatively small compared to aggregates, making them difficult to visually represent in the mesoscopic numerical model of concrete. Therefore, based on the ice-crystal phase transition mechanism of pore water and the theory of fine-scale inclusions, this paper establishes an estimation model for effective thermal conductivity and permeability coefficients that can reflect the distribution characteristics of the internal pore size and the content of microbubbles in porous media and explores the evolution mechanism of effective thermal conductivity and permeability coefficients during the freezing process. The segmented Gaussian integration method is adopted for the calculation of integrals involving pore size distribution curves. In addition, based on the concept that the fracture phase represents continuous damage, a switching model for the permeability coefficient is proposed to address the fundamental impact of frost cracking on permeability. Finally, the proposed estimation models for thermal conductivity and permeability are applied to the cement mortar and the interface transition zone (ITZ), and a thermal-hydraulic-mechanical coupling finite element model of concrete specimens at the mesoscale based on the fracture phase-field method is established. After that, the frost-cracking mechanism in ordinary concrete samples during the freezing process is explored, as well as the mechanism of microbubbles in relieving pore pressure and the adverse effect of accelerated cooling on frost cracking. The results show that the cracks first occurred near the aggregate on the concrete sample surface and then extended inward along the interface transition zone, which is consistent with the frost-cracking scenario of concrete structures in cold regions.

Experimental-numerical Investigation of ⍺/ß-phase formation within thin electron beam melted Ti-6Al-4V.

Electron beam melting is a powder bed fusion process capable of manufacturing thin structural features. However, as the thickness of these features approaches typical microstructure grain sizes, it becomes vital to understand how the manufacturing process contributes to local crystallographic texture and anisotropy in micromechanical response. Therefore, this article investigates Ti-6Al-4V ⍺/ß-phase formation within thin components using a variety of experimental and numerical approaches. Optical and scanning electron microscopy are used to determine through-thickness distributions of prior-ß width ([top, middle, bottom]:[81.2 ± 44.2, 76.02 ± 30.4, 75.6 ± 31.2] µm), ⍺-lath thickness ([top, middle, bottom]:[1.0 ± 1.3, 1.3 ± 1.2, 1.4 ± 1.8] µm; average), and ⍺/ß-phase fractions ([top, middle, bottom]:[0.87 ± 0.05, 0.82 ± 0.03, 0.88 ± 0.03]; average). Manufacturing process (i.e., "logfile") data is used within a layer-by-layer finite element "birth/death" model. This model is loosely coupled with the Kim-Kim-Suzuki phase field model and a CALPHAD thermodynamic database to predict ⍺-lath growth throughout the process. In general, good correlation is found between the experimental data and the predicted temperature history, ⍺-lath coarsening, and phase fraction. This indicates that these tools would be useful in predicting process-structure-properties-performance relationships for thin features.

Modelling of Fatigue Microfracture in Porous Sintered Steel Using a Phase-Field Method.

Porosity in sintered materials negatively affects its fatigue properties. In investigating its influence, the application of numerical simulations reduces experimental testing, but they are computationally very expensive. In this work, the application of a relatively simple numerical phase-field (PF) model for fatigue fracture is proposed for estimation of the fatigue life of sintered steels by analysis of microcrack evolution. A model for brittle fracture and a new cycle skipping algorithm are used to reduce computational costs. A multiphase sintered steel, consisting of bainite and ferrite, is examined. Detailed finite element models of the microstructure are generated from high-resolution metallography images. Microstructural elastic material parameters are obtained using instrumented indentation, while fracture model parameters are estimated from experimental S-N curves. Numerical results obtained for monotonous and fatigue fracture are compared with data from experimental measurements. The proposed methodology is able to capture some important fracture phenomena in the considered material, such as the initiation of the first damage in the microstructure, the forming of larger cracks at the macroscopic level, and the total life in a high cycle fatigue regime. However, due to the adopted simplifications, the model is not suitable for predicting accurate and realistic crack patterns of microcracks.

Phase-Field Simulation of Temperature-Dependent Thermal Shock Fracture of Al2O3/ZrO2 Multilayer Ceramics with Phase Transition Residual Stress.

Compared with single-phase ceramics, the thermal shock crack propagation mechanism of multiphase layered ceramics is more complex. There is no experimental method and theoretical framework that can fully reveal the thermal shock damage mechanism of ceramic materials. Therefore, a multiphase phase-field fracture model including the temperature dependence of material for thermal shock-induced fracture of multilayer ceramics is established. In this study, the effects of residual stress on the crack propagation of ATZ (Al2O3-5%tZrO2)/AMZ (Al2O3-30%mZrO2) layered ceramics with different layer thickness ratios, layers, and initial temperatures under bending and thermal shock were investigated. Simulation results of the fracture phase field under four-point bending are in good agreement with the experimental results, and the crack propagation shows a step shape, which verifies the effectiveness of the proposed method. With constant thickness, high-strength compressive stress positively changes with the layer thickness ratio, which contributes to crack deflection. The cracks of the ceramic material under thermal shock have hierarchy and regularity. When the layer thickness ratio is constant, the compressive residual stress decreases with the increase in the layer number, and the degree of thermal shock crack deflection decreases.

Phase Field Study on the Spinodal Decomposition of ß Phase in Zr-Nb-Ti Alloys.

In this study, a phase field method based on the Cahn-Hilliard equation was used to simulate the spinodal decomposition in Zr-Nb-Ti alloys, and the effects of Ti concentration and aging temperature (800-925 K) on the spinodal structure of the alloys for 1000 min were investigated. It was found that the spinodal decomposition occurred in the Zr-40Nb-20Ti, Zr-40Nb-25Ti and Zr-33Nb-29Ti alloys aged at 900 K with the formation of the Ti-rich phases and Ti-poor phases. The spinodal phases in the Zr-40Nb-20Ti, Zr-40Nb-25Ti and Zr-33Nb-29Ti alloys aged at 900 K were in an interconnected non-oriented maze-like shape, a discrete droplet-like shape and a clustering sheet-like shape in the early aging period, respectively. With the increase in Ti concentration of the Zr-Nb-Ti alloys, the wavelength of the concentration modulation increased but amplitude decreased. The aging temperature had an important influence on the spinodal decomposition of the Zr-Nb-Ti alloy system. For the Zr-40Nb-25Ti alloy, with the increase in the aging temperature, the shape of the rich Zr phase changed from an interconnected non-oriented maze-like shape to a discrete droplet-like shape, and the wavelength of the concentration modulate increased quickly to a stable value, but the amplitude decreased in the alloy. As the aging temperature increased to 925 K, the spinodal decomposition did not occur in the Zr-40Nb-25Ti alloy.

Effects of injection directions and boundary exchange times on adaptive pumping in heterogeneous porous media: Pore-scale simulation.

Adaptive pumping, changing pumping rates or exchanging injection and extraction wells, is an enhancement of traditional Pump-and-Treat (P&T) technology. Since most previous studies on adaptive pumping are conducted through field-scale simulations, the mechanism behind it is not fully understood. An in-depth investigation of the pore-scale remediation mechanism of adaptive pumping is undoubtedly helpful in combining it with other decontamination methods to further enhance the remediation efficiency. In this study, coupling the Cahn-Hilliard phase field method and the Navier-Stokes equations, the dynamic displacement process in a heterogeneous porous medium is obtained. The effects of initial injection direction, boundary exchange times, and displacement regimes on the interface evolution and the remediation efficiency are systematically investigated. The results present that a significant increase in phase interface area is the most critical remediation mechanism for adaptive pumping. The effects of injection directions and boundary exchange times on remediation performance are mainly determined by the differences in pore connectivity and flow parameters. Higher pore connectivity under high and low viscosity ratios inhibits and promotes remediation performance, respectively. At high viscosity ratios, the residual oil morphology in the matrix after adaptive pumping is similar to that obtained by positive pumping with the opposite initial injection direction. The improvement in remediation performance of adaptive pumping is more significant under low viscosity ratio conditions. These results provide new pore-scale insights into the remediation mechanism of adaptive pumping, which contribute to the design and application of innovative remediation methods.