Computer simulations of interfacial

Wong, K.Y. and Pettitt, B.M. A new boundary condition for computer simulations of interfacial systems. Chemical Physics letters, 2000, 326 (3-4), p. 193-198. 

Pugnaloni, L.A., Ettelaie, R., and Dickinson, E. Computer simulation of interfacial structure and large-deformation rheology during competitive adsorption of proteins and surfactants. Food Colloids Interactions, Microstructure and Processing, E. Dickinson, ed.. Royal Society of Chemistry, Cambridge, U.K., 2005a, p. 131. 

Periodic Boundary Conditions. - Computer simulations of interfacial systems have traditionally employed 2D periodicity and implemented a single layer embedded within a vacuum, or, with 3D periodicity, a lamellar structure. Wong and Pettitt devised a new boundary condition which contains only one interface, using an asymmetric unit of space group Pb. The lower half of the simulation cell is obtained by applying to the asymmetric unit a combination of reflection and translation operations across the intervening surface boundary plane. ... 

Ba egyi, G. (1984) Computer simulation of interfacial pwlarization in stratified dielectric systems, II. Bilayer dielectric, temperature domain. Colloid Polymer Sci., 262, 967-977. 

In this article, some of the recent advances in computer simulations of interfacial phenomena are presented. To keep the focus on biological relevance, only interfaces between water and organic liquids will be discussed. These systems will be hereafter referred to as aqueous interfaces. For broader overviews, which also consider liquid-vapor and liquid-solid interfaces, the reader is referred to several recent articles. 

The interpretation of phenomenological electron-transfer kinetics in terms of fundamental models based on transition state theory [1,3-6,10] has been hindered by our primitive understanding of the interfacial structure and potential distribution across ITIES. The structure of ITIES was initially studied by electrochemical and thermodynamic analyses, and more recently by computer simulations and interfacial spectroscopy. Classical electrochemical analysis based on differential capacitance and surface tension measurements has been extensively discussed in the literature [11-18]. The picture that emerged from... 

Goetz, R. and Lipowsky, R. (1998). Computer simulations of bilayer membranes self-assembly and interfacial tension, J. Chem. Phys., 108, 7397-7409. 

Molecular predictions of the properties of interfacial systems are now becoming possible as a result of rapid advances in liquid state chemical physics and computer technology. The objectives of this paper are 1) to review the general approaches and models used in Monte Carlo (MC) and molecular dynamics (MD) simulations of interfacial systems, 2) to describe and discuss results from selected simulation studies of interfacial water, and 3) to discuss the major limitations of these techniques and to offer suggestions for overcoming them. 

After the static test mentioned above, the method is now tested for the impact and spreading of a glycerin droplet on a wax substrate and the computational results are compared with the experimental data of Sikalo et al. [32], The details of the experimental setup, material properties and computational model can be found in Refs. [33, 51]. The computed and experimental spread factor and contact line are plotted in Figs. 19a and b, respectively. These figures show that the present front-tracking method is a viable tool for simulation of interfacial flows involving moving contact lines. 

Simulation studies of the interfacial region between aqueous solutions and crystalline or liquid metals focused in recent years increasingly on the realistic description of the distinctive features of these systems. Both Molecular Dynamics and Monte Carlo computer simulations of such realistic models are nowadays a very active area of research. 

The models used so far in computer simulations are still too unspecific, in spite of the fact that quantum chemical calculations have occasionally been used to generate them. Therefore, the results show trends rather than they reproduce specific experiments. The role of computer simulation in interfacial electrochemistry lies in the visualization of concepts that can lead to simplified pictures, or even cartoons, of reality, and the detailed exploration of the consequences of assumptions made. 

The volume is divided into three parts Part I. Metallization Techniques and Properties of Metal Deposits, Part II, Investigation of Interfacial Interactions," and Part III, "Plastic Surface Modification and Adhesion Aspects of Metallized Plastics. The topics covered include various metallization techniques for a variety of plastic substrates various properties of metal deposits metal diffusion during metallization of high-temperature polymers investigation of metal/polymer inlerfacial interactions using a variety of techniques, viz., ESCA, SIMS, HREELS, UV photoemission theoretical studies of metal/polymer interfaces computer simulation of dielectric relaxation at metal/insulalor interfaces surface modification of plastics by a host of techniques including wet chemical, plasma, ion bombardment and its influence on adhesion adhesion aspects of metallized plastics including the use of blister test to study dynamic fracture mechanism of thin metallized plastics. 

Abstract Among the noncontinuum-based computational techniques, the lattice Boltzman method (LBM) has received considerable attention recently. In this chapter, we will briefly present the main elements of the LBM, which has evolved as a minimal kinetic method for fluid dynamics, focusing in particular, on multiphase flow modeling. We will then discuss some of its recent developments based on the multiple-relaxation-time formulation and consistent discretizatirai strategies for enhanced numerical stability, high viscosity contrasts, and density ratios for simulation of interfacial instabilities and multiphase flow problems. As examples, numerical investigations of drop collisions, jet break-up, and drop impact on walls will be presented. We will also outline some future directions for further development of the LBM for applications related to interfacial instabilities and sprays. 

M. L. Berkowitz, In-Chul Yeh, E. Spohr, Structure of water at the water-metal interface molecular dynamics computer simulations in Interfacial Electrochemistry. Theory, Experiment and Applications (Ed. A. Wifckowski), Marcel Dekker, New York-Basel, 1999, p. 33. 

The status of computer simulations of electric double layers is briefly summarized and a road map for solving the important problems in the atomic scale simulation of interfacial electrochemical processes is proposed. As examples efforts to simulate screening in electric double layers are described. Molecular dynamics simulations on systems about 4 nm thick, containing up to 1600 water molecules and NaQ at IM to 3M concentration, displayed the main features of double layers at charged metal surfaces including bulk electrolyte zone, diffuse ionic layer that screens the charge on the electrode and a layer of oriented water next to the surface. 

How sharp is the interfacial region between water and an organic liquid and what is its molecular structure Broadly, three possibilities should be considered (1) the interface is sharp and flat, as assumed in continuum models (2) the interfacial region is a mixture of the two liquids and (3) the interface is a locally sharp but rough surface that fluctuates in time. Recent computer simulations of interfaces between water and benzene, " decane, nonane, hexane, dodecane, 1,2-dichloroethane (DCE), CCU, and octanol have dealt with this issue. 

Modem computer simulation of aqueous interfaces date from only 1985. In this short period, they have yielded new insights into the unique properties of interfacial systems, which distinguish them from bulk phases. Perhaps the most important of these properties is the existence of very different environments, polar and nonpolar, in direct proximity. As a result, aqueous interfaces tend to concentrate and organize organic material. In particular, they provide ideal surroundings for amphiphilic molecules, which can simultaneously have their polar parts immersed in water and nonpolar parts immersed... 

The results of computer simulation of a system consisting of two Na -montmorillonite platelets and a crosslinked epoxy polymer between them is presented in Figure 7.9. Attention is paid to the fact that the molecule at the surface has a denser and flatter packing in comparison with the initial free conformation of this macromolecule. This means that such macromolecules near the silicate platelet surface form interfacial regions, which are structurally different from the bulk polymer matrix. Knowing the simulated platelet thickness of Na -montmorillonite (9.7 A), the value of /. can be estimated according to the data of Figure 7.9 as equal to 6.7 A. 

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