Multiscale computer simulation of gas-phase synthesis of metal nanoclasters

B. Gelchinski1, A. Korenchenko1,2 and A. Vorontsov2

1Institute of Metallurgy of Ural Branch of the Russian Academy of Science, Russia
2Southern Ural State University, Russia

Keywords: simulation synthesis nanoparticles
property: structure
material: copper

There is a significant progress in nanotechnologies in recent years, and methods for producing metal nanoparticles are quite diverse. One of the most efficient methods is gas-phase synthesis (GPS). In this method, a metal is evaporated in a cooled chamber containing a low density inert gas. The metal vapor flows from a heat source to a cooler gas by convective diffusion. A decrease in temperature leads to a rapid decrease in the equilibrium vapor pressure and to attainment of high degrees of supersaturating. This favors fast formation of critical nuclei and growth of clusters, which then reach the chamber walls and deposit on them. Quantitative prediction of the GPS of nanoparticles requires a combination of methods of classical molecular dynamics, which describes fast interactions of atoms and nanoclusters on the atomic time–space scale, and methods of continuum theory, which characterizes the convective motion of flows of particles in a field of temperature gradients created in a reactor for particle synthesis. We are investigating the "bottom-up" formation of metal nanoclasters via a multiscale computer simulation method that includes quantum mechanical calculations of the interparticle forces, classical molecular dynamics simulations of atomic structure and macro-scale simulations of turbulent mixing to form nucleus of crystal that grow rapidly due to coalescence and coagulation. Multiscale simulation propose not only simulation in different scales, but also a possibility of application of results of the simulation obtained at one level as input data for simulation at a following level of scaling. Such combination allows discovering associations between various physical properties and processes of nanoparticles formation, to investigate requirements at which metal nanopowders formation is possible, having demanded sizes and structures. We use computer simulation to understand the fundamental principles of how nanoscale systems, such as metal nanoparticles, self assemble, and to discover how to control the assembly process.

Supported Russian Foundation of Basic Research (RFBR) Projects #09-03- 00069-а.

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