Molecular Theory of Capillarity (Dover Books on Chemistry) by J. S. Rowlinson & B. Widom

Author:J. S. Rowlinson & B. Widom [Rowlinson, J. S.]
Language: eng
Format: epub
Publisher: Dover Publications
Published: 2013-04-25T21:00:00+00:00

6.2 The methods of computer simulation

The two methods of computer simulation are known by the labels of Molecular Dynamic (MD) and Monte Carlo (MC) simulation. In the first the evolution of an assembly of N molecules is followed by numerical solution of Newton’s equations of motion. The system is one of fixed N, V, and U and so is the simulation of a micro-canonical ensemble, but since the sequence of states is that of ‘real time’ both equilibrium and dynamic information can be obtained. In the second method a sequence of states is generated such that each state occurs with a probability proportional to its Boltzmann factor, exp(-u(rN)/kT). The sequence is (usually) specified by fixed values of N, V, and T, and so the ensemble represented is canonical. The ordering of the steps of the sequence is arbitrary (that is, it contains no information) and so only thermodynamic properties can be calculated. The principles and practice of these techni-ues are described elsewhere;11 both have been used to study the liquid-gas surface and here we describe only the special problems which these studies involve.

Unless otherwise stated, all simulations discussed in this chapter have used the same form of u(rn), namely a Lennard-Jones (12,6) potential function between each pair of molecules,

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