Carlo Simulations of Single Chains

Monte Carlo simulations may be used to study the behavior and characteristics of single chains. Detailed chemical structure is typically not included in a polymer MC simulation. Nonetheless, one finds MC simulations to be valuable aids to the understanding of universal characteristic behavior of polymers. The work by Wall et al. is among the first to exemplify the application of the 

Usually one is interested in the geometry and thermodynamic properties of various models of polymer chains. In many cases, the effect of intramolecular long-range interactions on the shape and dimensions of the polymer chain are of interest. 

Typical MC examples include nonintersecting random walks on a lattice or off-lattice necklaces of hard spheres jointed freely, The latter case involves a polymer chain lattice model in which the real chain is substituted by a selfavoiding random walk model on a periodic lattice. The excluded volume effect is taken into account by the condition that no site may be occupied more than once. 

The freely jointed chain model may also be used with MC simulations. The excluded volume effect is taken into account by putting a hard sphere on 

The bead—spring model allows the introduction of finite extensibility of the (harmonic springlike) bonds by the introduction of a form of a harmonic-type potential 

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