Software for the Predictive Synthesis of Nanoparticles in Plasmas

Fundamental understanding of the processes which govern the formation of nanoparticles is required to design industrial-scale automated mass production units. Detailed characterization of the plasma in nanoparticle growth regions enables identification of the parameters influencing the formation of nanoparticles in plasmas. However, since it is very difficult and time-consuming to directly measure the spatial distributions of plasma parameters, numerical simulation is essential to model, understand and predict the growth of nanoparticles in plasmas. A new module will be developed in Tech-X Corporation’s US fluid-plasma simulation software to model plasma sources and nanoparticle growth. Simulation results will be validated against the experiments conducted at The George Washington University (GWU). The simulation software along with the growth models will enable the researchers to conduct feasibility studies of their synthesis process and its sustainability. A new numerical model was implemented in USim software to simulate the arc discharge source using a multi-domain infrastructure. First principles continuum diffusion model was demonstrated in USim to predict the growth of the 2d layered nanoparticles. Experiments were set up, graphene was synthesized, characterized and the plasma discharge parameters were measured. The trends predicted by the simulations showed good agreement with the experiments. A robust and comprehensive simulation package will be developed for the predictive synthesis of nanoparticles. The numerical models implemented during Phase I will be improved for faster and accurate simulation of arc discharge sources and low-pressure synthesis conditions. Validation database will be extended by including semiconducting material synthesis and measuring more plasma parameters including species concentrations. US will be validated against the newly generated benchmarks. The software developed will be essential for designing the synthesis technique as well as the required equipment used in nanomaterial synthesis and plasma device industries including the ion source devices. As a spin-off, the coupled heat transfer capabilities will increase sales in several related areas such as aerothermal heating and material degradation in hypersonic vehicle simulations, internal combustion simulations in the automobile industry, and electronics cooling.