A Cannibalistic Approach to Grand Canonical Crystal Growth

Tarak Karmakar, Pablo M. Piaggi, Claudio Perego & Michele Parrinello
Canonical molecular dynamics simulations of crystal growth from solution suffer from severe finite-size effects. As the crystal grows, the solute molecules are drawn from the solution to the crystal, leading to a continuous drop in the solution concentration. This is in contrast to experiments in which the crystal grows at an approximately constant supersaturation of a bulk solution. Recently, Perego et al. [J. Chem. Phys.2015, 142, 144113] showed that in a periodic setup in which...
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