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Simulations of Crystal Nucleation from Solution at Constant Chemical Potential
Tarak Karmakar, Pablo M. Piaggi, Michele Parrinello
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance.…
Naphthalene crystal shape prediction from molecular dynamics simulations
Zoran Bjelobrk, Pablo M. Piaggi, Thilo Weber +3
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturat…
Calculation of phase diagrams in the multithermal-multibaric ensemble
Pablo M. Piaggi, Michele Parrinello
From the Ising model and the Lennard-Jones fluid, to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. In spite of the effo…