Molecular, generally simulation studies

Generalized Molecular Mechanics Including Quantum Electronic Structure Variation of Polar Solvents. II. A Molecular Dynamics Simulation Study of Water. 

Whenever the polymer crystal assumes a loosely packed hexagonal structure at high pressure, the ECC structure is found to be realized. Hikosaka [165] then proposed the sliding diffusion of a polymer chain as dominant transport process. Molecular dynamics simulations will be helpful for the understanding of this shding diffusion. Folding phenomena of chains are also studied intensively by Monte Carlo methods and generalizations [166,167]. 

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. 

There has been recent widespread interest in simulating semiconductors. This has been especially true for silicon, and to a lesser extent for germanium. Prior to 1984, no general potential energy expressions were available which could be used to model the chemical dynamics of semiconductors. Between 1984 and 1986, at least five different expressions were introduced which can successfully model condensed phases of silicon . These potential energy schemes, which were discussed in section 1.2, have made possible the use of molecular dynamics to study atomic-scale motion on semiconductor surfaces. 

The results shown in this study are limited to the KMC algorithm. In principle, to model a realistic system the set k, can be found using molecular dynamics simulations, or other similar techniques these can then be used as input into KMC. Here, our purposes are more general. A square lattice is examined, and there are two simplified rate laws of interest. The first is often used in KMC simulations of deposition, and is termed i-kinetics. A second set represents a kinetics that is analogous to the hopping probabilities used in the Metropolis simulations. We term the latter A/-kinetics. 

The earliest applications of the shell model, as with the Born model, were to analytical studies of phonon dispersion relations in solids.These early applications have been well reviewed elsewhere.In general, lattice dynamics applications of the shell model do not attempt to account for the dynamics of the nuclei and typically use analytical techniques to describe the statistical mechanics of the shells. Although the shell model continues to be used in this fashion, lattice dynamics applications are beyond the scope of this chapter. In recent decades, the shell model has come into widespread use as a model Hamiltonian for use in molecular dynamics simulations it is these applications of the shell model that are of interest to us here. 

---