Simulation of mixing and precipitation of nanoparticles for pharmaceutical applications with CFD and MD

Abstract

We present a new approach to calculate the nucleation rate in solvent-displacement processes. The expression obtained from classic nucleation theory seems not to be adequate to describe this kind of process when macromolecules of polymer are used, due to the number of approximations involved. A new expression for the nucleation rate is derived and molecular dynamics simulations are used to obtain all the parameters involved. This expression is then implemented together with the classical one into computational fluid dynamics simulations and predictions compare