ViennaUnderstanding the nucleation process of crystalline materials is ofgreat relevance in physics, chemistry, technology, and environmentalsciences. Yet in spite of remarkable progress, atomistic simulations ofthe nucleation process of crystalline materials remains a topic ofintense challenge.
Here by introducing X-ray diffraction into advancedenhanced sampling method, we proposed a new approach on how to simulatethe nucleation process. We have applied this approach to two systemsthat are notoriously difficult.
One is the simulation of silicacrystallisation and the other is the freezing of water. Theseapplications would not have been possible without the use of advancedenhanced sampling methods capable of lifting the time scale barrier. Inthe talk I will also show how machine-learning techniques can help insolving difficult problems encountered in atomistic simulations.
