Structure Formation of Sulfur-Based Composite: The Model

Abstract

In material science the simultaneous application of theoretical examination, experimental and numerical studies are often required. This is especially true for modern composite materials with extra inter-boundary nanoscale layers. Thickness of layers is usually about tens of nanometers, while diameters of particles of filler are about several hundreds of nanometers. Thus, during the theoretical study and numerical experiments the size and properties of inter-boundary layer must be taken into account. The proper choice of the model is the key factor for the adequate results of simulation. In the present work we have derived such a model. The system under investigation – disperse-filled composite material with inter-boundary layers of different properties – is represented by particle system; these classes of models can be characterized by high generality. Initial equation for the law of motion is sequentially extended with terms which account for different phenomena – conservative binary interaction, non-conservative interaction with environment, interaction with planar boundaries and non-conservative particle-particle interaction via inter-boundary layer. The reduction of the law of motion to the system of ordinary differential equations had opened the possibility for utilization of the vast majority of numerical algorithms for the prediction of the structural properties of nanomodified sulfur-based composite.