Monte Carlo method constant volume

Cerius2 (MSI Inc.) was used throughout the simulations. Forcefield parameters obtained by Mellot et all. [3] are listed in Table 1. Ilie Grand Canonical Monte Carlo method (under constant chemical potential (p), volume (V), temperature (T)) was used to get the equilibrium amount adsorbed. 

Effects of the gas - solid potential corrugation on the behaviour of monolayers formed on the (100) face of an fee crystal at finite temperatures have been recently studied by Patrykiejew et al. [163] with the help of Monte Carlo method. They have considered three-dimensional systems of constant volume and containing fixed number of particles interacting via the Lennard-Jones potential (1). The gas - solid interaction potential has been assumed to be represented by the two-fold Fourier series [88]... 

Monte Carlo methods for the artificial realization of the system behavior can be divided into time-driven and event-driven Monte Carlo simulations. In the former approach, the time interval At is chosen, and the realization of events within this time interval is determined stochastically. Whereas in the latter, the time interval between two events is determined based on the rates of processes. In general, the coalescence rates in granulation processes can be extracted from the coalescence kernel models. The event-driven Monte Carlo can be further divided into constant volume methods... 

Standard molecular dynamics calculations, i.e., those that solve Hamilton s equation, are performed on NVE ensembles, i.e., samples with a constant number of atoms N), fixed volume (V), and constant energy ( ). In standard Monte Carlo simulations the more widely applicable NVT ensembles are used, i.e., constant temperature (T) rather than energy, although both schemes can be modified to work in different ensembles. In particular, free energies can be directly evaluated using Monte Carlo methods in the Grand Canonical ensemble, although technical difficulties involved... 

Fig. 3.23 The Gibbs ensemble Monte Carlo simulation method uses one box for each of the two plwses. Three types < move are permitted translations within either box volume changes (keeping the total volume constant) and transfer a particle from one box to the other.

Simulations essentially extend possibility to study supercooled liquid water, as crystallization may be suppressed. However, there is no water model, which adequately reproduces phase diagram of water and its properties even in the thermodynamic region, where experimental data are available. In such situation, only comparative analysis of the results, obtained for various water models, can give information, relevant for the behaviour of real water in supercooled region. Additional complication appears due to the necessity to use sophisticated simulation methods, appropriate for the studies of the phase transitions, such as Monte Carlo simulations in the grand canonical or in the Gibbs ensemble (see Refs.7,16 for more details). Note, that simulations in the simple constant-volume or constant-pressure ensembles, widely used in the studies of supercooled water (see, for example Refs. 17,18), are not appropriate for the location of the phase transitions. 

The molecular dynamics and Monte Carlo simulation methods differ in a variety of ways. The most obvious difference is that molecular dynamics provides information about the time dependence of the properties of the system whereas there is no temporal relationship between successive Monte Carlo configurations. In a Monte Carlo simulation the outcome of each trial move depends only upon its immediate predecessor, whereas in molecular dynamics it is possible to predict the configuration of the system at any time in the future - or indeed at any time in the past. Molecular dynamics has a kinetic energy contribution to the total energy whereas in a Monte Carlo simulation the total energy is determined directly from the potential energy function. The two simulation methods also sample from different ensembles. Molecular dynamics is traditionally performed under conditions of constant number of particles (N), volume (V) and energy (E) (the microcanonical or constant NVE ensemble) whereas a traditional Monte Carlo simulation samples from the canonical ensemble (constant N, V and temperature, T). Both the molecular dynamics and Monte Carlo techniques can be modified to sample from other ensembles for example, molecular dynamics can be adapted to simulate from the canonical ensemble. Two other ensembles are common ... 

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