Molecular simulation as a scientific base of nanotechnologies in power engineering

摘要

This work is concerned with applications of classical and quantum molecular dynamics (MD) to supercomputer simulation of processes in nano-size systems and materials that are urgent for power engineering. The possibilities of simulation are illustrated by several radically different examples. Elasto-plastic and stress-strain properties of nanocrystalline and dispersion-strengthened metals that are promising high-strength structural materials are calculated. A multiscale approach is proposed for going beyond the scope of time and space scales available in MD. The basis of the approach is simulation of elementary processes, transition to a macroscopic level being done due to kinetic relationships. Quantum molecular dynamics is used for investigating excitation of an electronic subsystem in application to fundamental problems of nondiabatic transitions and stability of a crystalline lattice. Fundamental problems concerned with thermodynamical description of small-size systems (the impact of fluctuations, environment, and quantum effects) are formulated.