REMC computer simulations of the thermodynamic properties of argon and air plasmas

Abstract

The reaction ensemble Monte Carlo (REMC) computer simulation method (Smith, W. R., and Triska, B., 1994, J. chem. Phys., 100, 3019) is employed to calculate reaction equilibrium in multi-reaction systems using a molecular based system model. The compositions and thermodynamic properties of argon plasmas (7 reactions) and air plasmas (26 reactions) are studied using a molecular level model based on the underlying atomic and ionic interactions. In the context of the specified molecular model, the REMC approach gives an essentially exact description of the system thermodynamics. Calculations are made of plasma compositions, molar enthalpies, molar volumes, molar heat capacities, and coefficients of cubic expansion over a range of temperatures up to 100 000 K at a pressure of 10 bar, and the results are compared with those obtained using the macroscopic level ideal-gas and Debye—Hückel approximations.