Monte Carlo simulation bead-spring model

Since this behavior is universal, it is obvious that the simplest simulation models which contain the essential aspects of polymers are sufficient to study these phenomena. Two typical examples of such models are the bond fluctuation Monte Carlo model and the simple bead-spring model employed in molecular dynamics simulations. Both models are illustrated in Fig. 6. 

A. Milchev, K. Binder. Static and dynamic properties of adsorbed chains at surfaces Monte Carlo simulations of a bead-spring model. Macromolecules 29 343-354, 1996. 

B. Monte Carlo Simulation with Bead-Spring Model... 

Now that we have settled on a model, one needs to choose the appropriate algorithm. Three methods have been used to study polymers in the continuum Monte Carlo, molecular dynamics, and Brownian dynamics. Because the distance between beads is not fixed in the bead-spring model, one can use a very simple set of moves in a Monte Carlo simulation, namely choose a monomer at random and attempt to displace it a random amount in a random direction. The move is then accepted or rejected based on a Boltzmann weight. Although this method works very well for static and dynamic properties in equilibrium, it is not appropriate for studying polymers in a shear flow. This is because the method is purely stochastic and the velocity of a mer is undefined. In a molecular dynamics simulation one can follow the dynamics of each mer since one simply solves Newton s equations of motion for mer i,... 

Figure 10.27 shows the structure of a type II network (the almost pairing phase) found in the Monte Carlo simulation using bead-spring model chains [72]. In addition to the H-bonding energy e, the simulation incorporates the interaction Ae=0.3e between neighboring H-bonds. 

Fig. 10.27 Snapshot of the Monte Carlo simulation on H-bonding polymers using bead-spring model...

---