
154 Engineering of Polymers and Chemical Complexity
9.3 MODELING AND SIMULATION TECHNIQUES
9.3.1 MOLECULAR SCALE METHODS
The modeling and simulation methods at molecular level usually employ atoms, mol-
ecules or their clusters as the basic units considered. The most popular methods in-
clude molecular mechanics (MM), MD, and MC simulation. Modeling of polymer
nanocomposites at this scale is predominantly directed toward the thermodynamics
and kinetics of the formation, molecular structure, and interactions. The diagram in
Figure 1 describes the equation of motion for each method and the typical properties
predicted from each of them [17–22]. W ...