Temperature estimators in computer simulation

19th Chilean Physics Symposium 2014

Jara, César^1 ; González-Cataldo, Felipe^1 ; Davis, Sergio^1 ; Gutiérrez, Gonzalo^1

Grupo de NanoMateriales, Departamento de Física, Facultad de Ciencias, Universidad de Chile, Casilla Santiago

653, Chile^1

关键词: Classical molecular dynamics;    Configurational temperature;    Equipartition;    Kinetic temperatures;    Physical quantities;    Thermal contact;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/720/1/012003/pdf
DOI  :  10.1088/1742-6596/720/1/012003

来源: IOP

【 摘 要 】

Temperature is a key physical quantity that is used to describe equilibrium between two bodies in thermal contact. In computer simulations, the temperature is usually estimated by means of the equipartition theorem, as an average over the kinetic energy. However, recent studies have shown that the temperature can be estimated using only the particles positions, which has been called configurational temperature. Through classical molecular dynamics simulations of 108-argon-atoms system, we compare the performance of four different temperature estimators: the usual kinetic temperature and three configurational temperatures, Our results show that the different estimators converge to the same value, but their fluctuations are different.