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 di cult to directly measure these parameters (especially spatial distributions of the species concentrations, plasma ensities, and temperatures), numerical simulation is essential to model, understand and predict the growth of nanoparticles in plasmas. Statement of how this problem is being addressed A new module will be developed in Tech-X Corporation’s USim fluid-plasma simulation software. Results from simulations of plasma sources and states in nanoparticle growth regions will be validated against the experiments conducted at The George Washington University (GWU). Growth models to predict the nanoparticle size will be added to the software. The nanoparticle growth models will be validated with the nanoparticle characteristics easurements. The simulation software along with the growth models will enable the researchers to conduct feasibility studies of their synthesis process and its sustainability. What is to be done in the Phase I Capabilities will be developed in the USim fluid-plasma simulation tool that will allow for coupled heat transfer between fluids and solids, necessary for describing nanoparticle formation in plasmas. The development e ort will utilize existing USim capabilities to solve physical equations describing heat flow in a compound material and its surface evaporation due to arc heating. New boundary conditions describing the e ect of plasma sheaths will be added. Several simulations will be carried for the synthesis of 2d layers and the results will be benchmarked against the experimental data. As a proof of concept, The 2d layer characteristics from the experiments will be related to the species flux in the growth regions obtained from the simulations. Commercial applications and other benefits The software developed will be essential for designing the synthesis technique as well as the required equipment. From the e orts of Phase I work, immediate sales are expected in the plasma device and nanomaterial synthesis industries. As a spin o , the coupled heat transfer pabilities will increase sales in several related areas such as aerothermal heating and material degradation in hypersonic vehicle simulations, internal combustion imulations in the automobile industry, and electronics cooling. Key words predictive synthesis, 2d layered materials, nanoparticles, plasma, modeling, MoS2