Modeling and Simulation of Janus-like Nanoparticles Formation by Solid-Gas Exothermic Reactions

Abstract

Theoretical model for the simulation of synthesis of Janus-like particles (JP) consisting two different phases using the Carbon Combustion Synthesis of Oxides (CCSO) is presented. The model includes the variation of sample initial porosity, carbon concentration and oxygen flow rate used to predict the formation of JP features. The two temperature (2T) combustion model of chemically active submicron-dispersed mixture of two phases including ferroelectric and ferromagnetic was implemented and assessed by using the experimentally estimated activation energy of 112±3.3 kJ/mol and combustion temperature. The experimental values allowed to account the thermal and concentration expansion effect along with the dispersion by the slip-jump simulation for high Knudsen numbers. The model predicted that the smaller initial porosity of the combustion media creates higher formation rate of Janus-like particles. The simulation of slippage and jumps of the gas temperature allowed the scale-bridging between macro- and micro- structures.