Statistical analysis of homogeneous nucleation of metallic nanoparticles during gas-phase synthesis

In this work, we set out to develop a model of gas-phase nucleation in a mixture of copper and argon atoms, which can be further used for analysing macro-systems. Processes occurring at the atomic level are described using coefficients obtained by statistical analysis of molecular dynamic (MD) data on interactions of metal clusters with metal and argon atoms. The MD simulation results are compared with those obtained using the proposed macroscopic model. It is found that the coefficients obtained by averaging the interaction data suitably represent the integral value of the heat of condensation, although result in the smoothing of the energy distribution functions of the clusters. Analysis of the evolution of the number of clusters has shown that the values of their increase rate were lower than those obtained by MD simulation. The conclusion is made, that in order to improve the precision of the developed gas-phase condensation model, it should be supplemented by cluster coagulation.