Computer simulation of dielectric

Computer Simulation of Dielectric Relaxation at Metal-Insulator Interfaces... 

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. 

Gray C G, Sainger Y S, Joslin C G, Cummings P T and Goldman S 1986 Computer simulation of dipolar fluids. Dependence of the dielectric constant on system size a comparative study of Ewald sum and reaction field approaches J. Chem. Phys. 85 1502-4... 

Alper H E and R M Levy 1989. Computer Simulations of the Dielectric Properties of Water - Studies of the Simple Point-Charge and Transferable Intermolecular Potential Models. Journal of Chemical Physics 91 1242-1251. 

The only evidence for this partial dielectric saturation of polar solvents in the field of ions is the results of some computer simulations of molecular dynamics, following the Monte-Carlo method [87], It is claimed that these show dielectric saturation up to a distance of about 1 A from the solute s molecular envelope. Such a thin shell does not accommodate a single solvent molecule and for this reason the dielectric saturation is called partial. 

B. M. Ladanyi and B.-C. Perng, Computer simulation of wavevector-dependent dielectric properties of polar and nondipolar liquids, in L. R. Pratt and G. Hummer (eds) Simulation and Theory of Electrostatic Interactions in Solution, AIP Conf. Proc., Melville, NY, 1999, Vol. 492, pp 250-264. 

In the second place, we shall study rotational dynamics. Rotational processes are of fundamental importance for dielectric relaxation. To shed light on some controversial issues in dielectric relaxation, Brot and co-workers did a computer simulation of a system of disks interacting via both Lennard-Jones potentials and electric dipole-dipole couplings. This is pre-... 

Another field where dielectric continuum models are extensively used is the statistical mechanical study of many particle systems. In the past decades, computer simulations have become the most popular statistical mechanical tool. With the increasing power of computers, simulation of full atomistic models became possible. However, creating models of full atomic detail is still problematic from many reasons (1) computer resources are still unsatisfactory to obtain simulation results for macroscopic quantities that can be related to experiments (2) unknown microscopic structures (3) uncertainties in developing intermolecular potentials (many-body correlations, quantum-corrections, potential parameter estimations). Therefore, creating continuum models, which process is sometimes called coarse graining in this field, is still necessary. 

Section II was mainly concerned with the derivation and statement of formal results, with emphasis on exact expressions for the dielectric constant and the motivation for several approximate theories from a more or less unified point of view. Section III describes these and other theories in more detail, giving alternative derivations as well as numerical results for model systems. We also discuss the computer simulation of polar fluids and compare the various theoretical approximations. There have been a considerable number of computer studies of simple polar fluids using... 

The computer simulation of dipolar fluids and in particular the calculation of accurate dielectric constants has proved to be a very difficult problem for which a completely satisfactory solution has yet to be found. There has, nevertheless, been a good deal of recent progress and the fundamental nature of the problems involved is now recognized and better understood. The difficulties all stem from the long-range nature of the dipolar forces. It is never possible to simulate a truly infinite system, but for fluids with short-range potentials there are approximate methods that give essentially exact results. However, for dipolar fluids this is not the case, and the... 

Hu Y, Chen M (1998) Computer simulation of polarization of mobile charges on the surface of a dielectric sphere in transient electric fields. J Electrostatics 43 19-38... 

Allen MP, Tildesley DJ (1987) Computer Simulation of Liquids. Oxford University Press, New Yoik Alper HE, Levy RM (1989) Computer simulations of the dielectric properties of water Studies of the simple point chaige and transferable intermolecular potential models. J ChemPhys 91 1242-1251 Balbuena PB, Johnson KP, Rossky PJ (1996a) Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 1. Ion solvation. J Phys Chem 100 2706-2715 Balbuena PB, John n KP, Rossky PJ (1996b) Molecular dynamics simulation of electrolyte solutions in ambient and supercritical water. 2. Relative acidity of HCl. J Phys Chem 100 2716-2722... 

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

Computer simulations of polymer-chain growth can be compared to experimental data in order to propose or support models of polymerization, as has been done for polylactide [126]. Physical properties, such as the dielectric constant of poly(N-vinyl carbazole), can often be correlated with structural features such as tacticity [127]. 

The full potential of dielectric relaxation spectroscopy in electrolyte studies is just emerging. This is due to important progress in instrumentation during the last 5-10 years, which now allows access of the relevant frequency region of 10 MHz-1 THz and beyond with relative ease. Also, quantitative computer simulation of ri (v) is coming into reach. This will provide a major step forward in the interpretation of dielectric spectra. 

Computational simulation of the dielectric properties of heterogeneous mixtures or composites is useful for the material scientists involved in various fields. Designers and material engineers can use such simulations to tiy new structures with a combination of different dielectric materials to achieve a specific required property or performance in a much shorter time without actually producing the composites physically. A number of computational modeling and simulation techniques have been reported for dielectric heterostructures [1, 2, 16-20, 84-92]. Finite Element Modeling (FEM) and Finite Difference methods are most commonly used for such purpose although other methods such as Fourier Expansion technique have also been used. Both 2D and 3D simulation have been carried out by the researchers. 

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