Abstract
Computer simulations allow the study of equilibrium and nonequilibrium behaviors of model systems far beyond the range of parameters where approximations are normally valid. They allow tests of the range of validity of approximate methods, the examination of properties that are inaccessible experimentally, and the exploration of the properties of systems that have not been previously encountered. Computer simulations fall into two broad classes: Monte Carlo and molecular dynamics, although some variants do span the range between them. The Monte Carlo method uses pseudorandom numbers to create a Markov chain that explores a statistical sampling of the microstates in the equilibrium ensemble, while molecular dynamics simulations numerically solve Newton's equations of motion for the trajectories of particles in the system. Both methods allow the measurement of equilibrium thermodynamic equations of state and correlation functions.
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