Potentials and limitations of molecular modelling approaches for scaling and scale inhibiting mechanisms

摘要

Crystallisation has been a research topic over the centuries,but till now there is no technique available to predict technically relevant data like the induction time of a supersaturated solution from the scratch.Novel measuring techniques and especially the molecular simulation can verify or falsify approaches behind the traditional models by revealing the kinetic and thermodynamic of crystallisation in the presence of antiscalants.So far prediction of crystallisation phenomenons is limited because of the large amount of models on different time-and length scales,which all come along with their own limitations.Several relationships between the different models are shown and mechanisms for the crystallisation process and scale inhibitation in presence of antiscalants based on molecular simulation results are suggested.