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Solubility prediction of organic molecules with molecular dynamics simulations
Zoran Bjelobrk, Dan Mendels, Tarak Karmakar +2
We present a molecular dynamics simulation method for the computation of the solubility of organic crystals in solution. The solubility is calculated based on the equilibrium free…
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…
Multithermal-multibaric molecular simulations from a variational principle
Pablo M. Piaggi, Michele Parrinello
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses…
A variational approach to nucleation simulation
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
We study by computer simulation the nucleation of a supersaturated Lennard-Jones vapor into the liquid phase. The large free energy barriers to transition make the time scale of th…
A variational conformational dynamics approach to the selection of collective variables in metadynamics
James McCarty, Michele Parrinello
In this paper we combine two powerful computational techniques, well-tempered metadynamics and time lagged independent component analysis. The aim is to develop a new tool for stud…
Enhancing entropy and enthalpy fluctuations to drive crystallization in atomistic simulations
Pablo M. Piaggi, Omar Valsson, Michele Parrinello
Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. Like in all first…