ИСТИНА

In the present report, we discuss our results of the theoretical study of the influence of the solvent quality (DMSO/water composition), temperature and amount of filler (MWCNT) on the internal structure of PAN based nanocomposites. To understand better the system behavior, we use a mesoscopic simulation model based on the dynamic density functional theory. We have performed mapping of atomistic structures of PAN, DMSO, water and MWCNT on the corresponding coarse-grained representations (linear bead-spring chains, set of beads connected by bonds of high rigidity and spherical particles). All coarse-grained force field parameters have been obtained from the auxiliary atomistic Monte Carlo simulations using PCFF [1] force field. Obtained results clearly show that the distribution of MWCNT in solution becomes homogeneous with increasing of water content in the solvent. At the same time, the increase of water content causes a rise in the number of nuclei of crystalline phase in the polymer matrix.