Poon, G.; Seritan, S.; Peters, B.
Faraday Discuss., 2015, 179, 329-341
Nucleation is the first step in the creation of a new phase or material, typically characterized by a long waiting period for a nucleus of the critical size to form, followed by rapid growth. Solute precipitation (i.e. the creation of a solid from a liquid mixture) is an important process to control for a variety of industrial purposes. This work proposes a set of equations to model how trace additives (i.e. small amounts of a third compound) can change nucleation rates in a two-component mixture.
I did exploratory calculations on different Hamiltonian parameters of the ternary Potts lattice gas (PLG) model and modified existing umbrella sampling code to explore the free energy relationships between fugacity, mole ratio, and coverage.
The above is an example ternary phase diagram I generated for the PLG model. Solutions starting with a component mixture at the red squares would spontaneously separate into a solvent-rich phase (purple diamonds) and solute-rich phase (green triangles).