Molecular dynamics simulations background

In the present context it is important to emphasize that the above discussion applies equally well to situations where the original lattice is either finite or infinite. All that is required for the present analysis is that the background lattice be harmonic and that it be harmonically coupled to the primary zone. Obviously if the entire lattice consists of only a few atoms, direct molecular-dynamics simulations are appropriate. However, even submicron-size particles contain a sufficiently large number of constituent atoms to make the present approach advantageous. 

Nonequilibrium molecular dynamics (NEMD) Monte Carlo heat flow simulation, 71-74 theoretical background, 6 Nonequilibrium probability, time-dependent mechanical work, 51-53 Nonequilibrium quantum statistical mechanics, 57-58... 

Except the kinetic equations, now various numerical techniques are used to study the dynamics of surfaces and gas-solid interface processes. The cellular automata and MC techniques are briefly discussed. Both techniques can be directly connected with the lattice-gas model, as they operate with discrete distribution of the molecules. Using the distribution functions in a kinetic theory a priori assumes the existence of the total distribution function for molecules of the whole system, while all numerical methods have to generate this function during computations. A success of such generation defines an accuracy of simulations. Also, the well-known molecular dynamics technique is used for interface study. Nevertheless this topic is omitted from our consideration as it requires an analysis of a physical background for construction of the transition probabilities. This analysis is connected with an oscillation dynamics of all species in the system that is absent in the discussed kinetic equations (Section 3). 

In this section we will briefly present the basic concepts of ab initio molecular dynamics within the Born-Oppenheimer and Car-Parinello approach. It is not our intention to cover the theoretical background of the Car-Parinello MD scheme in details. Instead we would like to concentrate on the practical aspects of the simulation and only briefly comment on the physical meaning of the basic parameters that must be specified in the input for a simulation. A more detailed discussion of the theoretical basis for the CP MD can be found in an excellent review article by Marx and Hutter.2... 

We did not address also other extensions of first-principle MD to free-energy Density Functional Theory for metals [145,256,257], simulations with a variable number of electrons [11,14,67,258-260] (fixed electron chemical potential) or otherwise path-integral Molecular Dynamics in the Car-Parrinello framework [27,43,51,80,81,208,261-268]. We hope however that the present introduction on first-principle MD will give the reader both the background and the enthusiasm to look in this vast literature. 

The topic of this article is the use of molecular dynamics (MD) simulations of positive ion-surface interactions for insights into the chemical and physical processes that occur at surfaces immersed in glow discharge plasmas. To understand the signihcance of this topic, it is necessary to have some background in the technology and its major industrial application (Lieberman and Lichtenberg, 1994). The term plasma in this context refers... 

This chapter will focus on a simpler version of such a spatially coarse-grained model applied to micellization in binary (surfactant-solvent) systems and to phase behavior in three-component solutions containing an oil phase. The use of simulations for studying solubilization and phase separation in surfactant-oil-water systems is relatively recent, and only limited results are available in the literature. We consider a few major studies from among those available. Although the bulk of this chapter focuses on lattice Monte Carlo (MC) simulations, we begin with some observations based on molecular dynamics (MD) simulations of micellization. In the case of MC simulations, studies of both micellization and microemulsion phase behavior are presented. (Readers unfamiliar with details of Monte Carlo and molecular dynamics methods may consult standard references such as Refs. 5-8 for background.)... 

The aim of this chapter is to present a background to the simulations of molecular lattice systems on a completely filled lattice (the DLL model) as well as to show some examples of application of the CMA method for simulation of static and dynamic properties of various polymers. 

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