Computer simulation of polymers

A review with 42 references. Computer simulation techniques such as Monte Carlo methods, molecular mechanics and molecular dynamics are reviewed. These methods are usually used to model polymeric systems at atomic scales. Using such methods would thus provide detailed information that aids in the suitable design of materials or experiments or helps to rationalize macroscopically observed behaviour from a microscopic standpoint. Monte Carlo methods, for example, are used to simulate homopolymers, copolymers and stereoregular polymeric structures. Simulated chains could then be used to study, using various statistical models, sequence distribution in direct relation to the thermodynamic and mechanical properties. Dynamic behaviour of polymers is also studied using molecular mechanics and molecular dynamics techniques. Important information regarding force fields for the interatomic interactions could be inferred from the former, whereas transport phenomena, as an example, could be predicted using the latter. In general, detailed information about the arrangement of molecules and chain segments in relation to the macroscopic behaviour of the materials could be obtained using these simulation techniques. (C) 1997 Published by Elsevier Science Ltd.