Multiscale modeling of polymer composite properties from nano- to macro

Abstract

Some distinctive computer technologies, which lead to multiscale computational experiments and investigations of peculiarities of micromechanical behavior of heterogeneous composite media, taking into consideration of atomic-molecular formations, were discussed. The results calculated by Monte-Carlo approach were considered as a perspective method for description of the important features of atomic and molecular texture and energetics of heterogeneous polymer media. The quantum-mechanical approach was discussed as the method for solutions of top problems of micromechanics of polymer composites, namely, an investigation of the interaction of soot model particle with non-terminated and H-terminated surface with segments of polymer chain with different chemical structures. The parallel technologies of calculations and supercomputer were used. Optimization of viscoelastic behavior of composite media such as rubbers leads to the procedure of identification. Validity of reinforcement effect on the basis of the relaxation properties analysis of materials seems very perspective.