A machine learning meshing scheme for the generation of 2-D simplicial meshes is proposed based on the predictions of neural networks. The data extracted from meshed contours are utilized to train neural networks which are used to approximate the number of vertices to be inserted inside the contour cavity, their location, and connectivity. The accuracy of the scheme is evaluated by comparing the quality of the mesh generated by the neural networks with that generated by a reference mesher. Based on an element quality metric, after conducting tests on contours for a various number of edges, the results show a maximum average deviation of 15.2% on the mean quality and 27.3% on the minimum quality between the elements of the meshes generated by the scheme and the ones generated from the reference mesher; the scheme is able to produce good quality meshes that are suitable for meshing purposes. The meshing scheme is also applied to generate larger scale meshes with a recursive implementation. The findings encourage the adaption of the scheme for 3-D mesh generation.

This article describes a Lagrangian finite element method that simulates the behavior of liquids and solids in a unified framework. Local mesh improvement operations maintain a high-quality tetrahedral discretization even as the mesh is advected by fluid flow. We conserve volume and momentum, locally and globally, by assigning to each element an independent rest volume and adjusting it to correct for deviations during remeshing and collisions. Incompressibility is enforced with per-node pressure values, and extra degrees of freedom are selectively inserted to prevent pressure locking. Topological changes in the domain are explicitly treated with local mesh splitting and merging. Our method models surface tension with an implicit formulation based on surface energies computed on the boundary of the volume mesh.With this method we can model elastic, plastic, and liquid materials in a single mesh, with no need for explicit coupling. We also model heat diffusion and thermoelastic effects, which allow us to simulate phase changes. We demonstrate these capabilities in several fluid simulations at scales from millimeters to meters, including simulations of melting caused by external or thermoelastic heating.

Desorption processes of low-molecular-weight compounds from the surface of smectites into the gas phase determine a number of processes, e.g. those involved in drug delivery and the release of herbicides. The desorption has not been investigated thoroughly and is not well understood. The present study was undertaken in order to understand better the factors influencing these desorption mechanisms. Starting with a very pure standard (Na+-rich) montmorillonite (Kunipia-F), which was exchanged against cations with different hydration properties (Ca2+, Li+, phenyltrimethylammonium, hexyltrimethylammonium), the experiments explored the rate of desorption of volatiles with different chemical functionalities (water, ethanol, ethyl acetate, and toluene). The desorption was monitored by thermogravimetry and differential scanning calorimetry under isothermal conditions, and by ramping the temperature at a constant rate. The experiments were compared with numerical calculations based on finite-element methods and with analytical models. These data point to a two-step mechanism where the desorption follows the curve of the equilibrium desorption isotherms of those molecules on the montmorillonite. The bulk-like volatiles (i.e. volatiles with release kinetics close to that of the bulk liquids) were desorbed in a first step. With a decrease in the degree of coverage of the volatile on the montmorillonite, the desorption was increasingly dominated by the strength of interaction between the volatile and the interlayer cations of the montmorillonite.

Monodisperse water-in-oil-in-water (WOW) double emulsions have been prepared using microfluidic glass devices designed and built primarily from off the shelf components. The systems were easy to assemble and use. They were capable of producing double emulsions with an outer droplet size from 100 to 40 μm. Depending on how the devices were operated, double emulsions containing either single or multiple water droplets could be produced. Pulsed-field gradient self-diffusion NMR experiments have been performed on the monodisperse water-in-oil-in-water double emulsions to obtain information on the inner water droplet diameter and the distribution of the water in the different phases of the double emulsion. This has been achieved by applying regularization methods to the self-diffusion data. Using these methods the stability of the double emulsions to osmotic pressure imbalance has been followed by observing the change in the size of the inner water droplets over time.

Numerical calculations of the evaporation kinetics of bulk volatile liquids and of water from smectite clay granules are compared with experimental results. The weight loss of the volatiles is analyzed by thermogravimetry and differential calorimetry. Under the thermodynamic conditions of the experiments, finite element calculations are in good agreement with the experimental data, and an approximate semi-analytical model is developed in order to explain the dependence of the rate of evaporation on the temperature, the chemical species and the carrier gas flow rate. The initial rate of evaporation of water from the clay granule is close to that for bulk water. Its decrease with time is determined mainly by changes in the gas/condensed phase partition given by the equilibrium desorption isotherm, with little limitations due to internal diffusion effects for the present experimental conditions. Its temperature dependence could also be approximately described by an Arrhenius-type equation derived from the semi-analytical model. Further analysis of the experimental measurements reveals steps in the heat of vaporization of water as a function of water concentration, that could be related to the equilibrium desorption isotherm. (C) 2011 Published by Elsevier Ltd.

A numerical model for the simulation of three-dimensional liquid–gas flow with free surfaces is presented. The incompressible Navier–Stokes equations are assumed to hold in the liquid domain, while the surrounding gas is assumed to be compressible, with constant pressure in each bubble of gas. An implicit time splitting scheme couples a method of characteristics for the solution of advection problems, the continuum surface force model for the computation of surface tension effects, and an implicit scheme for the solution of a time dependent Stokes problem. A two-grid method that couples a structured grid of small cells and a finite element mesh of tetrahedrons is used. A novel interface tracking technique involving local adaptive mesh refinement around the interface is detailed to obtain a more accurate approximation of the free surfaces and the surface forces. Numerical experiments, including sloshing and oscillations problems, illustrate the accuracy improvement when using the adaptive Eulerian grid subdivision.

Self-diffusion NMR is used to investigate monodispersed oil in water emulsions and the subsequent gel formed by removing the water through evaporation. The radius of the oil droplets in the emulsions is measured using a number of diffusion methods based on the measurement of the mean squared displacement of the oil, water, and tracer molecules. The results are consistent with the known size of the emulsions. Bragg-like reflections due to the restricted diffusion of the water around the oil droplets are observed due to the low polydispersity of the emulsions and the dense packing. The resulting data are fitted to a pore glass model to give the diameter of both the pools of interstitial water and the oil droplets. In the gel, information on the residual three-dimensional structure is obtained using the short time behavior of the effective diffusion coefficient to give the surface to volume ratio of the residual protein network structure. The values for the surface to volume ratio are found to be consistent with the expected increase of the surface area of monodisperse droplets forming a gel network. At long diffusion observation times, the permeability of the network structure is investigated by diffusion NMR to give a complete picture of the colloidal system considered.

Using calculations based on density-functional theory, we explore the configurations that water molecules (2,3,4;6) assume on the surface a sodium 2:1 smectite clay with isomorphic substitutions both oil octahedral and tetrahedral sheets. The hydrophilicity of the surface is inhomogeneous, depending on the specific location of the counterions and of the cation replacements in the siloxane rings. The counterion does not complete the first hydration shell, Adsorption may occur in the form of coexisting monomers, dimers, and trimers, but at the level of six molecules, a water ring bound to two sodium ions becomes the most stable configuration. This structural transition observed for the adsorbate can be seen as marking the onset of the formation of water networks on the clay surface.

We present a study of the adsorption of single molecules of volatiles, such as water, ethanol, ethyl acetate, pyridine, toluene, and n-octane, oil the dry surface of a smectite clay using a series of calculations based on density functional theory. Our clay model contains both tetrahedral and octahedral substitutions, and sodium as the counterion. After establishing the accuracy of our calculations for predicting the structural features of known clays, we determine the structural features of our model clay and then characterize the changes induced by molecular adsorption and the dependence of binding on the adsorption site. In all cases, binding energies are higher in configurations bound to cations located above rings with tetrahedral substitution than for those above rings with octahedral substitutions. For molecules containing an electronegative atom, binding energies inversely correlate well with their ionization potential. Our results allow ail interpretation of the trend of measured vaporization rates at low coverage and reveal that they con-elate inversely with the binding energies of the molecules.

Desorption isotherms for water, ethanol, ethyl acetate and toluene from a sodium smectite clay have been determined by both dynamic vapor sorption (DVS) measurements and Knudsen thermogravimetry (KTGA), at the exception of toluene that was measured only by the DVS method. The results obtained using these two methods were in satisfactory agreement, providing reliable insight into the desorption process, with certain lack of precision for ethyl acetate. The observed desorption behaviour suggests a liquid like phase at high volatile load, and a sorbed state in which molecules interact with the counter ions, at low volatile contents. However, the isotherms for water determined at various temperatures nearly superposed when plotted as a function of water activity, indicating the strength of the interactions in the clay–water system to remain of the same order of magnitude as that in bulk water, consistent with previous ab initio calculations.