Configurational temperature thermostat for fluids undergoing shear flow: application to liquid chlorine

摘要: Non-equilibrium molecular dynamics (NEMD) simulations play a major role in characterizing the rheological properties of fluids undergoing shear flow. However, all previous studies flows either use an ‘atomic’ thermostat which makes incorrect assumptions concerning streaming velocity atoms within their constituent molecules, or they employ centre mass kinetic (COM) only controls temperature relatively few degrees freedom (3) complex high weight compounds. In present paper we show how recently developed configurational expressions for thermodynamic can be used to develop thermostatting mechanisms avoid both these problems. this work, propose based on expression and apply it NEMD chlorine Couette The results so obtained are compared with those using COM thermostat. At equilibrium of...