Search results for "Thermodynamic square"

Criteria for validity of thermodynamic equations from non-equilibrium molecular dynamics simulations

2008

Abstract The assumption of local equilibrium is validated in four different systems where heat and mass are transported. Mass fluxes up to 13 kmol / m 2 s and temperature gradients up to 10 12 K / m were used. A two-component mixture, two vapor–liquid interfaces, a chemical reaction in a temperature gradient and gas adsorbed in zeolite were studied using non-equilibrium molecular dynamics simulations. In all cases, we verified that thermodynamic variables obeyed normal thermodynamic relations, with an accuracy better than 5%. The heat and mass fluxes, and the reaction rate were linearly related to the driving forces. Onsager's reciprocal relations were validated for two systems. Equipartiti…