Basic Techniques of Monte Carlo and Molecular Dynamics Simulation

1 Basic Techniques of Monte Carlo and Molecular Dynamics Simulation 

The overview in this section is intended to only provide a brief background for discussion of MD and MC techniques as applied to thermodynamic results. For the reader interested in MD or MC details, Table 5.11 includes a list of standard references. The LD technique, which was originally applied for low temperature solids, will not be considered in this brief overview (see the standard reference in Table 5.11). Kinetic results for molecular simulations are in Chapter 3. 

As with all hydrate theory, it is important to interpret calculations at every opportunity in terms of experiments. With computer simulations, it is deceptively alluring to interpret calculations without physical validation, yet such a path can lead to false conclusions. When physical confirmation is not available, simulations should be regarded with caution. For example, at the heart of both MD and MC methods is the potential energy between individual molecules, which is itself an approximation and limits the accuracy of the simulated macroscopic properties. Such potentials should be validated in terms of their ability to predict measured properties, such as phase equilibria. 

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