(165o) Crystal Size Prediction of Seed-Mediated Crystal Growth through Metropolis Monte Carlo

Crystallization occurs through the continuous process of dissociation and association of molecules which form a thermodynamically stable and spatially periodic structure, a process which propagates across larger length scales. It is the consensus through the classical theory of nucleation (CTN) that crystallization can be broken down into the nucleation of molecules to its smallest thermodynamically stable entity and subsequent growth, where the crystal continues its growth from its nucleus state.

Modeling the process of crystallization for specific experimental conditions in an analytical manner can be complex. Some approaches, for instance, require calculation of the growth rates of energetically stable faces of the crystal from their corresponding interfacial free energies, while other well-known approaches which use Population Balance Modeling (PBM) require the computation of several variables, which sometimes imply the need for a decent amount of experimental data.

Here we present a simple Metropolis Monte Carlo model which we have used to predict crystal size of MOFs growth from smaller seeds. Such a model is based on the free energy of crystal formation, weighing the energy of crystal seeds from a particular size as their likelihood to have a solute adhere to such.