Publications de Pablo Miguel Piaggi

Multithermal-Multibaric Molecular Simulations from a Variational Principle

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 ...

2019

Entropy as a tool for crystal discovery

Pablo Miguel Piaggi

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 ...

EPFL2019

Naphthalene crystal shape prediction from molecular dynamics simulations

Michele Parrinello, Pablo Miguel Piaggi

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 ...

2019

Predicting polymorphism in molecular crystals using orientational entropy

Michele Parrinello, Pablo Miguel Piaggi

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 ...

National Academy of Sciences2018

A Cannibalistic Approach to Grand Canonical Crystal Growth

Pablo Miguel Piaggi

2018

Molecular dynamics simulations of liquid silica crystallization

Pablo Miguel Piaggi

National Academy of Sciences2018

Searching for Entropically Stabilized Phases: The Case of Silver Iodide

Pablo Miguel Piaggi

2018

Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations

Michele Parrinello, Pablo Miguel Piaggi

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 Society2017

Entropy based fingerprint for local crystalline order

Michele Parrinello, Pablo Miguel Piaggi

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 Physics2017

A variational approach to nucleation simulation

Michele Parrinello, Pablo Miguel Piaggi

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