Kinetic Monte Carlo approach for molecular modeling of adsorption

Publication date: June 2019Source: Current Opinion in Chemical Engineering, Volume 24Author(s): Eugene UstinovNumerical modeling of various processes is widely used in chemical engineering. One of traditionally used tools applied for equilibrium systems is Monte Carlo method that utilizes ensemble averaging of functions to be determined. An alternative approach, kinetic Monte Carlo (kMC) method, was developed in the 1960s for non-equilibrium systems to study diffusion, chemical reactions, crystal growth, and so on. Recently it became evident that kMC is very efficient in simulation of equilibrium systems and has some advantages over the conventional Metropolis Monte Carlo scheme in case of inhomogeneous systems typical for adsorption phenomena. Most importantly, the kMC algorithm yields a clear physical interpretation of the chemical potential as thermodynamic function related to the molecular flow between the system and thermostat. It is likely that kMC has a potential in further analysis of thermodynamic properties of the adsorbed phase on surfaces or confined in the pore volume of nanomaterials.Graphical abstract
Source: Current Opinion in Chemical Engineering - Category: Chemistry Source Type: research