Review on Thermostats Used in Molecular Dynamics Simulations

In this article, we will discuss different thermostats and their applications in molecular dynamics simulations. Thermostats play an important role in calculating the thermodynamic properties of materials. Here, the governing equations for each thermostat are presented, and the necessary points for applying the thermostat at each time step are discussed. The thermodynamic properties such as melting temperature, latent heat of fusion, isobaric heat capacity, thermal expansion coefficient and cohesive energy need thermostat for calculation. The Berendsen barostat for pressure control and velocity rescaling, Brendsen, Andersen and standard Nose-Hoover thermostats for temperature control were discussed.

کلیدواژه ها:

thermostat ، molecular dynamics ، barostat