MULTISTEP NUCLEATION THEORY

English

In recent years, a combination of experiment, computer simulation and theoretical investigations have shown that the nucleation of certain classes of nanoscale materials, such as protein crystals and zeolites, from solution is an intricate process involving multiple steps in which metastable intermediate states play a key role. Our research involves the description and understanding of this process and its role in the subsequent growth of the ordered phase at the level of generic kinetic models, microscopic theoretical investigations and computer simulation. In particular, our work has contributed to the understanding that multi-step nucleation is a generic process occurring in many systems including simple fluids and has provided insight on the relative roles of microscopic-level interactions and non-equilibrium constraints in self-assembly.

Selected publications

Nucleation theory with two order parameters (density and crystallinity):

Theoretical evidence for a dense fluid precursor to crystallization,
J. F. Lutsko and G. Nicolis, Phys. Rev. Lett. 96, 046102 (2006).

Classical DFT for nucleation pathways:

Theoretical description of the nucleation of vapor bubbles in a superheated fluid,
J. F. Lutsko,Europhys. Lett. 83, 46007 (2008).

Density functional theory of inhomogeneous liquids.
I. The liquid-vapor interface in Lennard-Jones fluids,
J. F. Lutsko, J. Chem. Phys. 127, 054701 (2007).

Density functional theory of inhomogeneous liquids.
II. A fundamental measure approach,
J. F. Lutsko, J. Chem. Phys. 128, 184711 (2008).

Density functional theory of inhomogeneous liquids.
III. Liquid-vapor nucleation,
J. F. Lutsko, J. Chem. Phys. 129, 244501 (2008).