Influence of meso–scale analysis parameters of cross–linked polymers on final simulation results

Molecular modeling is one of the fastest developing branch of material science. There are a couple of reasons of such a state: on one hand molecular modeling tools are nowadays quite easy to implement to selected problems and on the other hand experimental research and analysis might be impossible to made or too expensive in comparison to numerical modeling as an alternative. Anyway there is a question of accuracy but in some cases we are not so much interested in precise numbers but an estimation of a proper trend would be sufficient. Literature study shows that results achieved by application of advanced numerical modeling tools fulfills convergence criteria and fits quite well to experimental data. Recently some researchers concentrate on molecular mesoscale modeling of crosslink polymers. Preliminary study shows need for an investigation of dependency of simulation parameters (time length, time step, force field type, size of a bead ect.) for final results. It is a key for good estimation of Tg and CTE of polymers. Results of simulation help to optimize the performance of polymers materials in electronics technology Mesoscale results were compared with molecular modeling simulations. The results are promising.