Minerals in water: A computational perspective

摘要: Understanding nucleation and growth of minerals from aqueous solution is an important area both a fundamental industrial point view it has always been challenging for experimentalist theoreticians. In the last decade experimental studies have increasingly able to provide more accurate description mineral water interfaces, yet full atomistic often out reach. On other hand computer simulation can play valuable role in providing picture interface although true connection between calculated properties observables hard achieve.The constantly increasing power supercomputers rapidly closing gap size time scales simulations experiments. Furthermore use advanced techniques calculate free energies making direct link simulated quantities achievable goal. However, careful calibration testing computational model are great importance unsure that thermodynamic mineral/water system correctly reproduced reliable obtained simulations. Here we illustrate how achieve quantitative agreement with experiments clear molecular process pre-and post-nucleation stages systems mineralogical biological importance, such as calcium carbonate, barium sulfate oxalate.