Person
Pablo Miguel Piaggi
This person is no longer with EPFL
Related publications (7)
Entropy as a tool for crystal discovery
The computational prediction of crystal structures has emerged as an useful alternative to expensive and often cumbersome experiments. We propose an approach to the prediction of crystal structures and polymorphism based on reproducing the crystallization ...
EPFL2019Naphthalene crystal shape prediction from molecular dynamics simulations
Pablo Miguel Piaggi, Michele Parrinello
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et al., J. Chem. Phys ...
2019Multithermal-Multibaric Molecular Simulations from a Variational Principle
Pablo Miguel 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 principle [Valsson and Parrinello, Phys. Rev. Lett. 113, 0906 ...
2019Predicting polymorphism in molecular crystals using orientational entropy
Pablo Miguel Piaggi, Michele Parrinello
We introduce a computational method to discover polymorphs in molecular crystals at finite temperature. The method is based on reproducing the crystallization process starting from the liquid and letting the system discover the relevant polymorphs. This id ...
2018Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations
Pablo Miguel Piaggi, 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. As in all first order first transitions, there is an interplay between enthalpy and entropy. B ...
American Physical Society2017Entropy based fingerprint for local crystalline order
Pablo Miguel Piaggi, Michele Parrinello
We introduce a new fingerprint that allows distinguishing between liquid-like and solid-like atomic environments. This fingerprint is based on an approximate expression for the entropy projected on individual atoms. When combined with local enthalpy, this ...
Amer Inst Physics2017A variational approach to nucleation simulation
Pablo Miguel Piaggi, 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 this process impossible to study by ordinary molecular dynamics simulations. T ...
Royal Soc Chemistry2016