1. Crystallization of n-alkanes in equilibrium and under shear
critical nucleus
nucleation
We develop Molecular Dynamics and Hybrid Monte Carlo simulation methods to simulate crystal nucleation and growth
We elucidate the molecular mechanisms underlying polymorph selection (choice of a specific crystalline structure) and the growth process
growth of the nucleus
Gibbs Free energy
supercooled liquid
crystal
Polymorph Selection Process
Growth Mechanism
Successive cross-nucleations of one form (in yellow) over the other (in gray)
Mainly Form I (in red)
Mainly Form II (in gray)