A Thermostat for Molecular Dynamics of Complex Fluids.pdfVIP

A Thermostat for Molecular Dynamics of Complex Fluids Michael P. Allen∗ 6 0 Department of Physics and Centre for Scientific Computing 0 2 University of Warwick, Coventry CV4 7AL, United Kingdom n u J Friederike Schmid 0 2 Fakult¨at f¨ur Physik, Universit¨at Bielefeld, D-33615 Bielefeld, Germany ] h Abstract c e m A thermostat of the Nos´e-Hoover type, based on relative velocities and a local definition of - t the temperature, is presented. The thermostat is momentum-conserving and Galilean-invariant, a t s which should make it suitable for use in Dissipative Particle Dynamics simulations, as well as . t a nonequilibrium molecular dynamics simulations. m - d n o c [ 1 v 1 1 5 6 0 6 0 / t a m - d n o c : v i X r a ∗Invited Talk at Symposium on Progress and Future Prospects in Molecular Dynamics Simulation – In Memory of Professor Shuichi Nos´e 1 I. INTRODUCTION The original papers of Nos´e [1, 2] provided a new perspective on the generation of sta- tistical ensembles by dynamical simulation. They showed that a deterministic set of equa- tions of motion, involving just one or two extra degrees of freedom, can sample configura- tions from the canonical ensemble. This complements the stochastic method of Andersen [3], which generates the canonical ensemble by periodic reselection of velocities from the Maxwell-Boltzmann distribution. The work of Hoover [4, 5] further clarified the nature of the isothermal dynamical equations and how