Canonical ensemble and nonequilibrium states by molecular dynamics

• DOI: 10.1007/bf01008518
• Publication Date: 2005-01-19T08:26:38Z
• Authors: G. Ciccotti; A. Tenenbaum
• Keywords: Statistical ensemble; Microcanonical ensemble; Grand canonical ensemble; Specific heat; Statistical Mechanics

We present a new technique to simulate the contact of a molecular dynamics system with a thermal wall. A canonical ensemble is obtained, and its statistical and thermodynamic fluctuations are studied. The values of the specific heat found by simulation agree with the experimental data. By means of thermal walls at different temperatures, thermal gradients are obtained. The values of the thermal conductivity are consistent with the experimental data.