Simulation of crystal growth from Lennard-Jones solutions

We simulate crystal growth from solution using the Monte Carlo method in th e semigrand-isobaric-isothermal ensemble. All crystals are grown in the fac e-centered-cubic (100) direction, while varying the solubility and temperat ure. This enables us to change the growth mode from linear to nonlinear. In order to simulate at time scales necessary for growth from solution, we de vised and used smart Monte Carlo moves. These moves enhance the solute-solv ent interdiffusion processes, similar to convection in experimental situati ons, while leaving the kinetics in the adsorption layer between the crystal and the solution unaffected. These kinetics then become the rate determini ng step. The structure and dynamics of the interfacial region is investigat ed quantitatively, leading to the conclusion that especially during rough, three-dimensional growth, trapping of solvent particles in newly grown crys tal layers is the rate determining process. (C) 1999 American Institute of Physics. [S0021-9606(99)70346-6].