Publication

Free energies for rare events: Temperature accelerated MD and MC

Simone Meloni
2015
Reviews

Abstract

In this article we review a set of methods for exploring the space of a set of collective variables, and to reconstruct the associated Landau free energy in presence of metastabilities: Temperature Accelerated Molecular Dynamics (TAMD), its extension, Temperature Accelerate Monte Carlo (TAMC), and the Single Sweep Method (SSM). TAMD and TAMC can be used for both exploring and reconstructing the Landau free energy landscape. However, SSM is more efficient at accomplishing this last task. We illustrate the use of these methods by presenting their application to the nucleation of a Lennard-Jones crystal from its melt, and the H-vacancy migration in an NaAlH6 crystal.

Official source

https://infoscience.epfl.ch/entities/publication/a8e69971-94ad-49fe-a42f-57c813493361

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Simone Meloni
2015
Reviews

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/a8e69971-94ad-49fe-a42f-57c813493361

About this result

Related concepts (7)

Gibbs free energy

In thermodynamics, the Gibbs free energy (or Gibbs energy as the recommended name; symbol ) is a thermodynamic potential that can be used to calculate the maximum amount of work, other than pressure-volume work, that may be performed by a thermodynamically closed system at constant temperature and pressure. It also provides a necessary condition for processes such as chemical reactions that may occur under these conditions. The Gibbs free energy is expressed as where p is pressure, T is the temperature, U is the internal energy, V is volume, H is the enthalpy, and S is the entropy.

Thermodynamic free energy

In thermodynamics, the thermodynamic free energy is one of the state functions of a thermodynamic system (the others being internal energy, enthalpy, entropy, etc.). The change in the free energy is the maximum amount of work that the system can perform in a process at constant temperature, and its sign indicates whether the process is thermodynamically favorable or forbidden. Since free energy usually contains potential energy, it is not absolute but depends on the choice of a zero point.

Helmholtz free energy

In thermodynamics, the Helmholtz free energy (or Helmholtz energy) is a thermodynamic potential that measures the useful work obtainable from a closed thermodynamic system at a constant temperature (isothermal). The change in the Helmholtz energy during a process is equal to the maximum amount of work that the system can perform in a thermodynamic process in which temperature is held constant. At constant temperature, the Helmholtz free energy is minimized at equilibrium.

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