A temperature control technique for nonequilibrium molecular simulation

Benedict Leimkuhler (1) , Frédéric Legoll (2, 3) , Emad Noorizadeh (1)

1 School of Mathematics - University of Edinburgh
2 navier umr 8205 - Laboratoire Navier
3 MICMAC - Methods and engineering of multiscale computing from atom to continuum

We describe a dynamical approach to thermal regulation in molecular dynamics. Temperature is moderated by a control law and an additional variable, as in Nosé dynamics, but whose influence on the system decreases as the system approaches equilibrium. This device enables approximation of microcanonical averages and autocorrelation functions consistent with a given target temperature. Moreover, we demonstrate that the suggested technique is effective for the control of heat dissipation in a nonequilibrium setting, first by showing that the temperature control correctly regulates heat introduced by a rapid change to the system, and then by studying the slow relaxation of vibrational degrees of freedom (e.g., due to bonded atoms) in a solvent bath.

Domaines: Mécanique statistique [cond-mat.stat-mech]

Benedict Leimkuhler, Frédéric Legoll, Emad Noorizadeh. A temperature control technique for nonequilibrium molecular simulation. Journal of Chemical Physics, 2008, 128 (7), pp.074105. ⟨10.1063/1.2829869⟩. ⟨hal-01986798⟩