Characterisation of Nucleation and Growth of Mineral Phases

There remains strong interest in the formation of inorganic molecular salts including CaCO₃ CaSO₄ and KNO₃. These materials are ubiquitous as they are found in nature within geological and biological settings but are also used extensively within industry. They are challenging to study due to the range of speciation and phases that can form out of solution and the strong influence of supersaturation, concentration and interfaces. Computational methods remain a powerful tool for characterising the formation of materials. We can use these techniques to test our fundamental understanding such as classical nucleation theory and step-based growth models. Computational approaches can also provide a detailed atomic scale view of the processes taking place during nucleation and growth which are often beyond the lengthscales of experimental techniques.<br/><br/>We present a set of classical atomic scale simulations on inorganic molecular salts. We demonstrate the use of a new methodology to produce interfacial free energies of these materials which allows us to predict phase formation and morphologies of the crystals to compare with experiment and test the applicability of classical nucleation theory to the formation of these phases. We further explore phase growth by utilising constant chemical potential reservoirs to link simulations to more realistic solution concentrations. We discuss the further potential impact of computational methods in exploring material synthesis.