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The movement of the triple contact line plays a crucial role in many applications such as ink-jet printing, liquid coating and drainage (imbibition) in porous media. To design accurate computational tools for these applications, predictive models of the moving contact line are needed. However, the basic mechanisms responsible for movement of the triple contact line are not well understood but still debated. We investigate the movement of the contact line between water, vapour and a silica-like solid surface under steady conditions in low capillary number regime. We use molecular dynamics (MD) with an atomistic water model to simulate a nanoscopic drop between two moving plates. We include hydrogen bonding between the water molecules and the solid substrate, which leads to a sub-molecular slip length. We benchmark two continuum methods, the Cahn–Hilliard phase-field (PF) model and a volume-of-fluid (VOF) model, against MD results. We show that both continuum models reproduce the statistical measures obtained from MD reasonably well, with a trade-off in accuracy. We demonstrate the importance of the phase-field mobility parameter and the local slip length in accurately modelling the moving contact line.

The impact of liquid drops on a rigid surface is central in cleaning, cooling and coating processes in both nature and industrial applications. However, it is not clear how details of pores, roughness and texture on the solid surface influence the initial stages of the impact dynamics. Here, we experimentally study drop impacting at low velocities onto surfaces textured with asymmetric (tilted) ridges. We define the line-friction capillary number $Ca_f={\mu_f V_0}/{\sigma}$ (where $\mu_f$, $V_0$ and $\sigma$ are the line friction, impact velocity and surface tension, respectively) as a measure of the importance of the topology of surface textures for the dynamics of droplet impact. We show that when $Ca_f \ll 1$, the contact line speed in the direction against the inclination of the ridges is set by line-friction, whereas in the direction with inclination the contact line is pinned at acute corners of the ridge. When $Ca_f \sim 1$, the pinning is only temporary until the liquid-vapor interface reaches to the next ridge where a new contact line is formed. Finally, when $Ca_f\gg 1$, the geometric details of non-smooth surfaces play little role., Comment: 12 pages, 7 figures, under consideration for Physical Review Fluids. Revised February 04 2021

In this paper, we numerically study pool boiling of a binary (water and nitrogen) mixture on a surface endowed with a combination of hydrophobicity and hydrophilicity (i.e., the so called biphilic surface). Here we adopt a numerical approach based on the phase field theory, where the vapor-liquid interface is assumed to be of a finite thickness (hence diffusive in nature) and requires no explicit tracking schemes. The theoretical modeling of two-phase heat and mass transfer in water diluted with nitrogen demonstrates the significant impact of impurities on bubble dynamics. The simulations show that locally high concentrations of nitrogen gas within the vapor bubble is essential to weakening the condensation effect, which results in sustained bubble growth and ultimately (partial) departure from the surface under the artificially enlarged gravity. Simply increasing the solubility of nitrogen in water, however, turns out to be counterproductive because possible re-dissolution of the aggregated nitrogen by the bulk water could deprive the bubble of vital gas contents, leading instead to continuous bubble shrinkage and collapse. Additionally, it is found that with the significant accumulation of nitrogen, the bubble interface is increasingly dominated by a strong interfacial thermocapillary flow due to the Marangoni effect.

We conduct numerical experiments on viscoelastic droplets hitting a flat solid surface. The results present time-resolved non-Newtonian stresses acting in the droplet. Comparing with the simulation of the impact of a Newtonian droplet, the effects of viscoelasticity on droplet behaviors such as splashing, the maximum spreading diameter and deformation are analyzed. With detailed information on the contact line region, we demonstrate how the contact line behaves according to the transition of the fluid property from elasticity dominated to shear-thinning dominated when a droplet expands and contracts on the substrate. The propose of this work is to discuss whether and how the elasticity in an impinging droplet takes effect.

For phase-change cooling schemes for electronics, quick activation of nucleate boiling helps safeguard the electronics components from thermal shocks associated with undesired surface superheating at boiling incipience, which is of great importance to the long-term system stability and reliability. Previous experimental studies show that bubble nucleation can occur surprisingly early on mixed-wettability surfaces. In this paper, we report unambiguous evidence that such unusual bubble generation at extremely low temperatures—even below the boiling point—is induced by a significant presence of incondensable gas retained by the hydrophobic surface, which exhibits exceptional stability even surviving extensive boiling deaeration. By means of high-speed imaging, it is revealed that the consequently gassy boiling leads to unique bubble behaviour that stands in sharp contrast with that of pure vapour bubbles. Such findings agree qualitatively well with numerical simulations based on a diffuse-interface method. Moreover, the simulations further demonstrate strong thermocapillary flows accompanying growing bubbles with considerable gas contents, which is associated with heat transfer enhancement on the biphilic surface in the low-superheat region.

Microstructured surfaces that control the direction of liquid transport are not only ubiquitous in nature, but they are also central to technological processes such as fog/water harvesting, oil-water separation, and surface lubrication. However, a fundamental understanding of the initial wetting dynamics of liquids spreading on such surfaces is lacking. Here, we show that three regimes govern microstructured surface wetting on short time scales: spread, stick, and contact line leaping. The latter involves establishing a new contact line downstream of the wetting front as the liquid leaps over specific sections of the solid surface. Experimental and numerical investigations reveal how different regimes emerge in different flow directions during wetting of periodic asymmetrically microstructured surfaces. These insights improve our understanding of rapid wetting in droplet impact, splashing, and wetting of vibrating surfaces and may contribute to advances in designing structured surfaces for the mentioned applications., 9 pages, 5 figures, under consideration for Soft Matter

The phenomenon of droplet impact on a smooth, flat, partially wetted surface is studied by phase field simulation. A map of the different impact regimes is constructed for Reynolds numbers ranging ...

We investigate the Marangoni effects in a hexane droplet under evaporation and close to its critical point. A lattice Boltzmann model is used to perform 3D numerical simulations. In a first case, the droplet is placed in its own vapor and a temperature gradient is imposed. The droplet locomotion through the domain is observed, where the temperature differences across the surface is proportional to the droplet velocity and the Marangoni effect is confirmed. The droplet is then set under a forced convection condition. The results show that the Marangoni stresses play a major role in maintaining the internal circulation when the superheated vapor temperature is increased. Surprisingly, surface tension variations along the interface due to temperature change may affect heat transfer and internal circulation even for low Weber number. Other results and considerations regarding the droplet surface are also discussed.

Amongst an extensive collection of surface characteristics that could affect boiling performance, surface wettability (as measured by the contact angle with water) proves to play a unique role in p ...

The addition of alloying elements in low alloyed PM steels in the form of a master alloy gives the advantage of introducing oxidation sensitive but less expensive elements and also allows manipulation in composition adjustment to achieve desired properties. In this work, interrupted sintering trials of the Fe–2MA–0.5C (%) (MA = Cu based master alloy) are performed. The behaviour of the liquid forming master alloy, for instance in terms of liquid phase formation, alloying element redistribution and effect on the dimensional changes, is investigated. The results show that master alloy particles melt over a range of temperature, which is also supported by the thermodynamic calculations. The low swelling in the master alloy system, compared to a reference system of Fe–2Cu–0.5C, is attributed to the progressive melting of the master alloy. The mean diffusion distance of Cu in Fe at the interparticle boundaries is 5.8 μm after 34 min of isothermal holding.

A Volume of Fluid (VOF) method is applied to investigate the deformation and breakup of an initially spherical drop in the bag- and shear breakup regimes, induced by steady disturbances. The onset ...

The effective use of alloying elements in powder metallurgical steels requires a deep understanding of their redistribution kinetics during sintering. In this work, interrupted sintering trials of Fe–2Cu and Fe–2Cu–0·5C compacts were performed. Moreover, diffusion simulations of Cu in γ-Fe using Dictra were performed. It is found that transient liquid phase penetrates the Fe interparticle and grain boundaries in less than 3 min of holding time. However, C addition limits the penetration of liquid Cu, particularly into grain boundaries of large Fe particles. The results also show that the mean diffusion distance of Cu in γ-Fe in the C added system is slightly lower than that in the C-free system at 3 min of holding time; however, after 33 min, the mean diffusion distance is similar in both systems. The diffusion distances of Cu in γ-Fe, predicted by Dictra, are in good agreement with the measured values.

In this work, the effect of external loading on the martensitic transformation is analyzed using an elasto-plastic phase field model. The phase field microelasticity theory, incorporating a non-lin ...

The initial rapid wetting of a solid surface by a liquid phase is an important step in many industrial processes. Liquid-phase sintering of powder metallurgical steels is one such industrial process, where metallic powders of micrometer size are used. Investigating the dynamic wetting of a high-temperature metallic drop of micrometer size experimentally is very challenging. Here, a phase-field-based numerical model is first implemented and verified by accurately capturing the initial dynamic wetting of millimeter-sized metal drops and then the model is extended to predict the dynamic wetting of a micrometer-sized metal drop. We found, in accordance with recent observations, that contact line friction is required for accurate simulation of dynamic wetting. Our results predict the wetting time for a micrometer-sized metal drop and also indicate that the dynamic wetting patterns at the micro- and millimeter length scales are qualitatively similar. We also found that the wetting process is much faster for a micrometer-sized metal drop compared to a millimeter-sized metal drop.

Hindrance of dynamic wetting due to surface microstructures can be deactivated by applying electric fields., Dynamic wetting problems are fundamental to understanding the interaction between liquids and solids. Even in a superficially simple experimental situation, such as a droplet spreading over a dry surface, the result may depend not only on the liquid properties but also strongly on the substrate-surface properties; even for macroscopically smooth surfaces, the microscopic geometrical roughness can be important. In addition, because surfaces may often be naturally charged or electric fields are used to manipulate fluids, electric effects are crucial components that influence wetting phenomena. We investigate the interplay between electric forces and surface structures in dynamic wetting. Although surface microstructures can significantly hinder spreading, we find that electrostatics can “cloak” the microstructures, that is, deactivate the hindering. We identify the physics in terms of reduction in contact-line friction, which makes the dynamic wetting inertial force dominant and insensitive to the substrate properties.

Presented in this paper is a finite-element-method-based model for phase change material actuators, modeling the active material as a fluid as opposed to a solid. This enables the model to better conform to localized loads and offering the opportunity to follow material movement in enclosed volumes. Modeling, simulation, and analysis of an electrothermally activated paraffin microactuator have been conducted. The paraffin microactuator used for the analysis in this study exploits the large volumetric expansion of paraffin upon melting, which, combined with its low compressibility in the liquid state, allows for high hydraulic pressures to be generated. The purpose of this study is to supply a geometry-independent model of such a microactuator through the implementation of a fluid model rather than a solid one, which has been utilized in previous studies. Numerical simulations are conducted at different frequencies of the heating source and for different geometries of the microactuator. The results are compared with the empirical data obtained on a close to identical paraffin microactuator, which clearly show the advantages of a fluid model instead of a solid-state approximation.

The Phase Field Microelasticity model proposed by Khachaturyan is used to perform 3D simulation of Martensitic Transformation in polycrystalline materials using finite element method. The effect of ...

In the present work a 3-D elastoplastic phase-field (PF) model is developed, based on the PF microelasticity theory proposed by A.G.Khachaturyan and by including plastic deformation as well as anis ...

In this article, we present a modelling approach for rapid dynamic wetting based on the phase field theory. We show that in order to model this accurately, it is important to allow for a non-equilibrium wetting boundary condition. Using a condition of this type, we obtain a direct match with experimental results reported in the literature for rapid spreading of liquid droplets on dry surfaces. By extracting the dissipation of energy and the rate of change of kinetic energy in the flow simulation, we identify a new wetting regime during the rapid phase of spreading. This is characterized by the main dissipation to be due to a re-organization of molecules at the contact line, in a diffusive or active process. This regime serves as an addition to the other wetting regimes that have previously been reported in the literature.

An Eulerian turbulent two phase flow model using kinetic theory of granular flows for the particle phase was developed in order to study evolving upward turbulent gas particle flows in a pipe. The model takes the feedback of the particles into account and its results agree well with experiments. Simulations show that the pipe length required for particle laden turbulent flow to become fully developed is up to five times longer than an unladen flow. To increase the understanding of the dependence of the development length on particle diameter a simple model for the expected development length was derived. It shows that the development length becomes shorter for increasing particle diameters, which agrees with simulations up to a particle diameter of 100 μm. Thereafter the development length becomes longer again for increasing particle diameters because larger particles need a longer time to adjust to the velocity of the carrier phase.

Dissolutive wetting is investigated numerically using a diffuse-interface model that incorporates fluid flow, solute diffusion and phase change. A range of materials parameters are investigated: (1 ...

PurposeIn welding there is an intricate coupling between the composition of the material and the shape and depth of the weld pool. In certain materials, the weld pool may not penetrate the material easily, so that it is difficult or impossible to weld, while other seemingly quite similar materials may be well suited for welding. This is due to the convective heat transfer in the melt, where the flow is driven primarily by surface tension gradients. This paper aims to study how surface active agents affect the flow and thus the welding properties by surveying some recent 3D simulations of weld pools.Design/methodology/approachSome basic concepts in the modelling of flow in a weld pool are reviewed. The mathematical models for a convecting melt, with a detailed model for the surface tension and the Marangoni stress in the presence of surfactants, are presented. The effect of the sign of the Marangoni coefficient on the flow pattern, and thus, via melting and freezing, on the shape of the weld pool, is discussed.FindingsIt is seen that it is beneficial to have surfactants present at the pool surface, in order to have good penetration. Results from a refined surface tension model that accounts for non‐equilibrium redistribution of surfactants are presented. It is seen that the surfactant concentration is significantly modified by the fluid flow. Thereby, the effective surface tension and the Marangoni stresses are altered, and the redistribution of surfactants will affect the penetration depth of the weld pool.Originality/valueThe importance of surfactants for weld pool shapes, and in particular the convective redistribution of surfactants, is clarified.

We numerically study the thermohydrodynamics of boiling for a CO(2) + ethanol mixture on lyophilic and lyophobic surfaces in both closed and open systems, based on a diffuse interface model for a two-component system. The corresponding wetting boundary conditions for an isothermal system are proposed and verified in this paper. New phenomena due to the addition of another component, mainly the preferential evaporation of the more volatile component, are observed. In the open system and the closed system, the physical process shows very different characteristics. In the open system, except for the movement of the contact line, the qualitative features are rather similar for lyophobic and lyophilic surfaces. In the closed system, the vortices that are observed on a lyophobic surface are not seen on a lyophilic surface. More sophisticated wetting boundary conditions for nonisothermal, two-component systems might need to be further developed, taking into account the variations of density, temperature, and surface tension near the wall, while numerical results show that the boundary conditions proposed here also work well even in boiling, where the temperature is nonuniform.

We conduct numerical experiments on spreading of viscoelastic droplets on a flat surface. Our work considers a Giesekus fluid characterized by a shear-thinning viscosity and an Oldroyd-B fluid, which is close to a Boger fluid with constant viscosity. Our results qualitatively agree with experimental observations in that both shear thinning and elasticity enhances contact line motion, and that the contact line motion of the Boger fluid obeys the Tanner-Voinov-Hoffman relation. Excluding inertia, the spreading speed shows strong dependence on rheological properties, such as the viscosity ratio between the solvent and the polymer suspension, and the polymeric relaxation time. We also discuss how elasticity can affect contact line motion. The molecular migration theory proposed in the literature is not able to explain the agreement between our simulations and experimental results.

This paper deals with numerical simulations of some capillary-driven flows. The focus is on the wetting phenomenon in sintering-like flows and in the imbibition of liquids into a porous medium. T ...

One of the major applications for dielectrophoresis is selective trapping and fractionation of particles. If the surrounding medium is of low conductivity, the trapping force is high, but if the conductivity increases, the attraction decreases and may even become negative. However, high-conductivity media are essential when working with biological material such as living cells. In this paper, some basic calculations have been performed, and a model has been developed which employs both positive and negative dielectrophoresis in a channel with interdigitated electrodes. The finite element method was utilized to predict the trajectories of Escherichia coli bacteria in the superpositioned electrical fields. It is shown that a drastic improvement of trapping efficiency can be obtained in this way, when a high conductivity medium is employed.

Feedback control on was carried out on non-linear thermocapillary convections in a half-zone liquid bridge of a high Prandtl number fluid. In the liquid bridge, the convection changes from a two-dimensional steady flow to a three-dimensional oscillatory one at a critical temperature difference. Feedback control was realized by locally modifying the free surface temperature using local temperature measured at different positions. The present study aims to develop a new control scheme by taking spatio-temporal azimuthal distribution of temperature fluctuation into account. The new control scheme achieved significant attenuation of the temperature oscillation compared with the previous one in a high Marangoni number range.

A phase-field method, based on a Gibbs energy functional, is formulated for gamma --> alpha transformation in Fe-C. The derived phase-field model reproduces the following important types of phas ...

Active feedback control was applied to suppress oscillations in thermocapillary convection in a half-zone liquid bridge. The experiment is on a unit-aspect-ratio liquid bridge where the most unstable azimuthal mode has wavenumber 2 when control is absent. Active control was realized by locally modifying the surface temperature using the local temperature measured at different locations fed back through a simple control law. The performance of the control process was quantified by analysing local temperature signals, and the flow structure was simultaneously identified by flow visualization. With optimal placement of sensors and heaters, proportional control can raise the critical Marangoni number by more than 40%. The amplitude of the oscillation can be suppressed to less than 30% of the initial value for a wide range of Marangoni number, up to 90% of the critical value. The proportional control was tested for a period-doubling state and it stabilized the oscillation to a periodic state. Weakly nonlinear control was applied by adding a cubic term to the control law to improve the performance of the control and alter the bifurcation characteristics.

The transition between diffusion controlled and massive transformation gamma --> alpha in Fe-C alloys is investigated by means of phase-field simulations and thermodynamic functions assessed by the ...

We investigate the evaporation of a droplet surrounded by superheated vapor with relative motion between phases. The evaporating droplet is a challenging process, as one must take into account the transport of mass, momentum, and heat. Here a lattice Boltzmann method is employed where phase change is controlled by a nonideal equation of state. First, numerical simulations are compared to the D-2 law for a vaporizing static droplet and good agreement is observed. Results are then presented for a droplet in a Lagrangian frame under a superheated vapor flow. Evaporation is described in terms of the temperature difference between liquid-vapor and the inertial forces. The internal liquid circulation driven by surface-shear stresses due to convection enhances the evaporation rate. Numerical simulations demonstrate that for higher Reynolds numbers, the dynamics of vaporization flux can be significantly affected, which may cause an oscillatory behavior on the droplet evaporation. The droplet-wake interaction and local mass flux are discussed in detail. QC 20150807

A phase-field method for two-dimensional simulations of binary alloy solidification is studied. Phase-field equations that involve both temperature and solute redistribution are formulated. The equations are solved using the finite element method with triangular elements on unstructured meshes, which are adapted to the solution. Dendritic growth into a supersaturated melt is simulated for two temperature regimes: (a) the temperature is prescribed on the boundary of the computational domain; and (b) the heat is extracted through the domain boundary at a constant rate. In the former regime the solute redistribution is compared with the one given by an isothermal model. In the latter case the influence of the size of the computational domain and of the heat extraction rate on dendritic structure is investigated. It is shown that at high cooling rates the supersaturation is replaced by thermal undercooling as the driving force for growth.

A numerical study of the effect of natural convection on the growth of succinonitrile crystals has been performed. All simulations are two-dimensional phase-field computations using an adaptive finite element method. The undercooling has been varied between 1.92 to 0. 12 K, which is within the range used in experiments. The thermal natural convection has minor effects at 1.92 K, but the influence increases with decreasing undercooling, due to the fact that the size of the crystal increases. The simulation results show a decrease of the growth Peclet number with decreasing undercooling that is very similar to that observed in terrestrial experiments. Also, the simulation results for the orientation effect of the gravity vector agree qualitatively with experiments.

A numerical study of the effect of an external mean flow on dendritic growth has been performed. All simulations are 2D phase-field computations using an adaptive finite element method. The dendritic growth starts from a small nucleus that is attached to a solid insulated wall. A flow of melt past the wall is maintained by prescribing a shear stress far from the wall. The orientation of the preferred growth directions of the nucleus is varied. In the simulations, a non-dimensional undercooling of 0.1 is used. The Prandtl number of the melt is taken to be 23, which corresponds approximately to that of SCN. Different initial orientations of the preferred growth directions of the nucleus gives different vertical growth velocities. The results depend also on the flow strength (the flow Peclet number) and the degree of anisotropy. The maximal vertical growth velocity tends to be achieved for crystals with a preferred growth direction that is moderately inclined in the upstream direction.

We study how the dendritic evolution of an initially small nucleus is affected by a mean external flow. The nucleus is considered to be attached to a solid wall, and it grows away from the wall into the melt. The melt is assumed to be flowing due to an applied shear stress far away from the wall. The fluid flow alters the local heat transfer at the solidification front, and thus the shape of the dentrite. Due to the flow the nucleus evolves to an asymmetric dentrite that tilts. Another effect of the flow is that the sidebranch-growth gets promoted and inhibited on the upstream and downstream side, respectively. We use an adaptive grid and finite element applied to the phase-field method in 2D. The adaptivity results in a high local resolution at the solidification front and a much coarser mesh away from the front.

Solidification of an alloy by cooling the vertical sides of a rectangular mold is considered. By estimates of the order of magnitudes of terms in the governing equations, a parameter range map is derived. This contains 14 entries, each of which signifies a particular set of qualitative properties of the solidification process. In each case, quantitative estimates for solidification time, degree of undercooling and segregation, are given. The qualitative and quantitative estimates are confirmed and illustrated by time-dependent numerical simulation of a few typical solidification histories.

Although the capillary spreading of a drop on a dry substrate is well studied, understanding and describing the physical mechanisms that govern the dynamics remain challenging. Here we study the dynamics of spreading of partially wetting nanodroplets by combining molecular dynamics simulations and continuum phase field simulations. The phase field simulations account for all the relevant hydrodynamics, i.e., capillarity, inertia, and viscous stresses. By coordinated continuum and molecular dynamics simulations, the macroscopic model parameters are extracted. For a Lennard-Jones fluid spreading on a planar surface, the liquid slip at the solid substrate is found to be significant, in fact crucial for the motion of the contact line. Evaluation of the different contributions to the energy transfer shows that the liquid slip generates dissipation of the same order as the bulk viscous dissipation or the energy transfer to kinetic energy. We also study the dynamics of spreading on a substrate with a periodic nanostructure. Here it is found that a nanostructure with a length scale commensurate with molecular size completely inhibits the liquid slip. The dynamic spreading is thus about 30% slower on a nanostructured surface compared to one that is atomically smooth.

In the current study an elasto-plastic phase field (PF) model, based on the PF microelasticity theory proposed by A.G. Khachaturyan, is used to investigate the effects of external stresses on the evolution of martensitic microstructure in a Fe-0.3%C polycrystalline alloy. The current model is improved to include the effects of grain boundaries in a polycrystalline material. The evolution of plastic deformation is governed by using a time dependent Ginzburg-Landau equation, solving for the minimization of the shear strain energy. PF simulations are performed in 2D and 3D to study the effects of tension, compression and shear on the martensitic transformation. It has been found that external stresses cause an increase in the volume fraction of the martensitic phase if they add to the net effect of the transformation strains, and cause a decrease otherwise. It has been concluded that the stress distribution and the evolution of martensitic microstructure can be predicted with the current model in a polycrystalline material under applied stresses.

The dimensional variations during the rearrangement stage of liquid phase sintering could have a detrimental effect on the dimensional tolerances of the sintered product. A numerical approach to mo ...

We present a modeling approach that enables numerical simulations of a boiling Van der Waals fluid based on the diffuse interface description. A boundary condition is implemented that allows in and out flux of mass at constant external pressure. In addition, a boundary condition for controlled wetting properties of the boiling surface is also proposed. We present isothermal verification cases for each element of our modeling approach. By using these two boundary conditions we are able to numerically access a system that contains the essential physics of the boiling process at microscopic scales. Evolution of bubbles under film boiling and nucleate boiling conditions are observed by varying boiling surface wettability. We observe flow patters around the three-phase contact line where the phase change is greatest. For a hydrophilic boiling surface, a complex flow pattern consistent with vapor recoil theory is observed.

We consider the problem of nonlinear thermal-solutal convection in the mushy zone accompanying unstable directional solidification of binary systems. Attention is focused on possible nonlinear mechanisms of chimney formation leading to the occurrence of freckles in solid castings, and in particular the coupling between the convection and the resulting porosity of the mush. We make analytical progress by considering the case of small growth Péclet number, δ, small departures from the eutectic point, and infinite Lewis number. Our linear stability results indicate a small O(δ) shift in the critical Darcy-Rayleigh number, in accord with previous analyses. We find that nonlinear two-dimensional rolls may be either sub- or supercritical, depending upon a single parameter combining the magnitude of the dependence of mush permeability on solids fraction and the variations in solids fraction owing to melting or freezing. A critical value of this combined parameter is given for the transition from supercritical to subcritical rolls. Three-dimensional hexagons are found to be transcritical, with branches corresponding to upflow and lower porosity in either the centres or boundaries of the cells. These general results are discussed in relation to experimental observations and are found to be in general qualitative agreement with them.

The effect of the natural convection on the formation of macrosegregations has been experimentally and theoretically analyzed. The Sn-10 pct Pb and Pb-15 pct Sn alloys were unidirectionally solidified. The temperature gradient and the solidification direction were perpendicular to the gravity vector. The concentration and temperature gradients in the samples cause natural con- vection. Large macrosegregations were observed in the sample. Two different convection modes were found in the two alloys caused by different density gradients in the two-phase region. This difference in convection causes an enrichment of Pb in the lower part of the last solidified regions in the Sn-10 pct Pb alloy and an enrichment of Sn in the upper part in the Pb-15 pct Sn alloy. Computer simulation of the convection mode models the convection pattern and the solidification process during which macrosegregation occurs.

We report a molecular dynamics study of anisotropic dynamics and dielectric properties of water confined inside a single-walled carbon nanotube (SWNT) at room temperature. The model includes dynamics of an SWNT described by a realistic potential function. A comparison with simulations assuming a rigid nanotube demonstrates that the popular assumption severely overestimates the dielectric constant for small diameter SWNTs. Simulations of water inside flexible SWNTs with various diameters reveal strong directional dependence of the dynamic and dielectric properties due to the confinement effect. The obtained dielectric permittivity spectra (DPS) identify two different dipolar relaxation frequencies corresponding to the axial and the cross-sectional directions, which are significantly smaller and larger than the single relaxation frequency of bulk water, respectively. The frequency variation increases as the SWNT diameter decreases. The results suggest that DPS can be used as a fingerprint of water inside SWNTs to monitor the water intrusion into SWNTs.

This report covers various issues related to heat and mass transport in carbon nanotubes. Heat and mass transport under quasi-one-dimensional confinement has been investigated using molecular dynamics simulations. It is shown that the quasi-ballistic heat conduction manifests in the length and diameter dependences of carbon nanotube thermal conductance. Such quasi-ballistic nature of carbon nanotube heat conduction also influences the thermal boundary conductance between carbon nanotubes and the surrounding materials. The quasi-one-dimensional structure also influences the mass transport of water through carbon nanotubes. The confinement gives rise to strongly directional dynamic properties of water. Here, it is demonstrated that the confined water can be efficiently transported by using the temperature gradient. Furthermore, the simulations reveal the diameter-dependent anisotropic dielectric properties, which could be used to identify intrusion of water into carbon nanotubes.

This paper presents a comprehensive three-dimensional, time-dependent model for simulating the adsorption kinetics and the redistribution of surfactants at the surface and in the bulk of a weld pool. A physicochemical approach that was included in this paper allows the surfactant concentration at the surface and in the bulk to depart from its thermodynamical equilibrium. The Langmuir equilibrium adsorption ratio was based on the kseg coefficient of Sahoo et al. (1988, “Surface-Tension of Binary Metal—Surface-Active Solute Systems Under Conditions Relevant to Welding Metallurgy,” Metall. Trans. B, 19B, pp. 483–491) and was finally used for calculating fluid flow and heat transfer in gas tungsten arc welding of a super duplex stainless steel, SAF 2507. In this study, the authors applied the multicomponent surfactant mass transfer model to investigate the effect of the influence of sulfur and oxygen redistribution in welding of a super duplex stainless steel.

This paper introduces and experimentally verifies a method for robust, active control of friction reduction in microchannels, enabling new flow control applications and overcoming previous limitations with regard to sustainable liquid pressure. The air pockets trapped at a superhydrophobic micrograting during liquid priming are coupled to an actively controlled pressure source, allowing the pressure difference over the air/liquid interface to be dynamically adjusted. This allows for manipulating the friction reduction properties of the surface, enabling active control of liquid mass flow through the channel. It also permits for sustainable air lubrication at theoretically unlimited liquid pressures, without loss of superhydrophobic properties. With the non-optimized grating used in the experiment, a difference in liquid mass flow of 4.8 % is obtained by alternatively collapsing and recreating the air pockets using the coupled pressure source, which is in line with a FE analysis of the same geometry. A FE analysis of a more optimized geometry predicts a mass flow change of over 30%, which would make possible new microfluidic devices based on local friction control. It is also experimentally shown that our method allows for sustainable liquid pressure 3 times higher than the Laplace pressure of a passive device. QC 20101011

We simulate numerically a novel method for dispensing, mixing and ejecting of picolitre liquid samples in a single step. The system consists of a free liquid film, suspended in a frame and positioned in front of a droplet dispenser. On impact, a picolitre droplet merges with the film, but due to its momentum, passes through and forms a droplet that separates on the other side and continues its flight. Through this process the liquid in the droplet and that in the film is mixed in a controlled way. We model the flow using the Navier-Stokes together with the Cahn-Hilliard equations. This system allows us to simulate the motion of a free surface in the presence of surface tension during merging, mixing and ejection of droplets. The influence of dispensing conditions was studied and it was found that the residual velocity of droplets after passage through the thin liquid film matches the measured velocity from the experiment well.

Recent experiments of floating-zone configurations performed in microgravity showed a different radial segregation than expected. These experiments had partially coated melt surfaces consisting of many small evenly distributed spots of free surfaces. The mixed boundary conditions on this composite surface is showed to be modeled with an equivalent Dirichlet boundary condition. This boundary condition is then used to calculate the flow and dopant field in the interior of the floating-zone. The radial segregation calculated with this model is then compared to the experimental results.