Investigation of transition metal nanoparticle self-assembling in nanopores of multifunctional composite materials by Monte-Carlo computer simulation

Mark S. Zhukovskiy 2Serge A. Beznosyuk 1Michael S. Grishko 1

1. Altai State University (ASU), Lenin St., 61, Barnaul 656049, Russian Federation
2. Altai State Technical University (ASTU), Lenin st.46, Barnaul 656038, Russian Federation

Abstract

A Monte-Carlo method is applied to the research of self-assembling processes of transition metal nanoparticle aggregation in nanopores of multifunctional composite materials . Method was adapted for non-equilibrium self-assembling processes in nano-sized pore to take account of two opposite quantum statistical correlation modes of corporate particles motion. The first mode is a model of “highly-correlation state” where nanosystem is characterized by highly-correlated wave function. Contrariwise, the second mode is a model of “lowly-correlation state” where nanosystem is characterized by multiplicative wave function.In original research the simulation program randomly generates a set of particles located inside a cubic cell with edge length of 1 nanometer. This allows us to acquire highly non-equilibrium system. After that the structural relaxation is fulfilled at temperature T=298K. Using two correlation modes described above there is a Markov process, when chain length is equal to 100000 steps. For each step the nanosystem’s energy is calculated using a pairwise potential, which was calculated by means of nonlocal-density functional method. As a result it is gained extremely different nanosystem morphology in each way of quantum correlation statistic. In the “highly-correlation” mode nanoparticles assembling into one cluster of atoms, but in “lowly-correlation” mode a number of aggregates with various nuclearity are reaveled. Thermodynamics equilibrium of last system is described by huge contribution of entropy factor. Analyzing the energy functional relation of relaxation process reveals regularity in aggregation of small structures into more compact clusters with greater number of bonds. Discovered regularities of self-assembling in each correlation mode may be used for controlling functional nanomaterials shaping processes with specified properties. This way adaptively morphed nanostructure of highly-active multifunctional composite material could be produced.

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Presentation: Oral at E-MRS Fall Meeting 2009, Symposium I, by Serge A. Beznosyuk
See On-line Journal of E-MRS Fall Meeting 2009

Submitted: 2009-05-08 11:24
Revised:   2009-06-07 00:44
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