The impact of molecular simulations in gas-phase manufacture of nanomaterials

Publication date: March 2019Source: Current Opinion in Chemical Engineering, Volume 23Author(s): Vlasis G Mavrantzas, Sotiris E PratsinisProgress in molecular modeling for aerosol process design during synthesis of nanomaterials is highlighted for understanding, tuning, and eventually engineering their promising (and, often, only partially known) properties. Atomistic molecular dynamics (MD) and Monte Carlo (MC) simulations unravel the fundamentals of the major physicochemical processes dominating the manufacture of these materials, thus facilitating and accelerating their scale-up and process innovation. They reveal, for example: a) how surface diffusion dominates the early stages of coalescence and fusion of inorganic nanoparticles, b) how a certain metal (e.g. silver) can occupy preferentially the surface of its nanoalloys with another (e.g. copper or gold), and c) how agglomerates of polydisperse primary particles settle faster than those with monodisperse. Having reached a state of maturity today, molecular simulations offer effective tools for controlling nanoparticle structure and morphology from first principles whereby chemical engineers and other scientists can judiciously design processes impacting diverse fields. Distinct examples of technological interest in biomedical engineering (e.g. protein–nanoparticle interactions), electronics, catalysis and bio-sensing are thus presented and discussed.
Source: Current Opinion in Chemical Engineering - Category: Chemistry Source Type: research