Isothermal atomistic simulations of nano-electromechanical systems

Temperature control in non-equilibrium nano-electromechanical systems is a vital issue to both scientific and engineering fields. The effect of temperature control in a specific dynamic system is studied using the concepts of thermodynamic temperature and kinetic temperature in a molecular dynamic model. It is demonstrated that isothermal simulations can be realized by constant thermodynamic temperature control of the system, but a constant kinetic temperature control scheme yields misleading results for the mechanical movements of the system. The isothermal simulations yield similar trends as an adiabatic approximation, at least at low temperature.