Publications by Alessandro Coretti

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

Electrochemistry is central to many applications, ranging from biology to energy science. Studies now involve a wide range of techniques, both experimental and theoretical. Modeling and simulations methods, such as density functional theory or molecular dy ...

2022

Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Sara Bonella, Alessandro Coretti

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for system ...

2021

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, Alessandro Coretti, David Daniel Girardier

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Fluctuation relations for systems in a constant magnetic field

Sara Bonella, Alessandro Coretti

The validity of the fluctuation relations (FRs) for systems in a constant magnetic field is investigated. Recently introduced time-reversal symmetries that hold in the presence of static electric and magnetic fields and of deterministic thermostats are use ...

2020

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Sara Bonella, Alessandro Coretti

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modeling their responses to the charge distribution of elect ...

2020

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Sara Bonella, Alessandro Coretti

In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical ...

2020

Charge fluctuations from molecular simulations in the constant-potential ensemble

Sara Bonella, Alessandro Coretti

We revisit the statistical mechanics of charge fluctuations in capacitors. In constant-potential classical molecular simulations, the atomic charges of electrode atoms are treated as additional degrees of freedom which evolve in time so as to satisfy the c ...

2020

Time reversal and symmetries of time correlation functions

Sara Bonella, Alessandro Coretti

The time reversal invariance of classical dynamics is reconsidered in this paper with specific focus on its consequences for time correlation functions and associated properties such as transport coefficients. We show that, under fairly common assumptions ...

Taylor & Francis2018

Communication: Constrained molecular dynamics for polarizable models

Sara Bonella, Alessandro Coretti

A new algorithm to solve numerically the evolution of empirical shell models of polarizable systems is presented. It employs constrained molecular dynamics to satisfy exactly, at each time step, the crucial condition that the gradient of the potential with ...

2018

Time-reversal symmetry for systems in a constant external magnetic field

Sara Bonella, Alessandro Coretti

The time-reversal properties of charged systems in a constant external magnetic field are reconsidered in this paper. We show that the evolution equations of the system are invariant under a new symmetry operation that implies a new signature property for ...

Amer Physical Soc2017