Equation of State for the Lennard-Jones Fluid Monika Thol1*, Gabor Rutkai2, Andreas Köster2, Rolf Lustig3, Roland Span1, Jadran Vrabec2 1Lehrstuhl für Thermodynamik, Ruhr-Universität Bochum, Universitätsstraße 150, 44801 Bochum, Germany 2Lehrstuhl für Thermodynamik und Energietechnik, Universität Paderborn, Warburger Straße 100, 33098 Paderborn, Germany 3Department of Chemical and Biomedical Engineering, Cleveland State University, Cleveland, Ohio 44115, USA Abstract An empirical equation of state correlation is proposed for the Lennard-Jones model fluid. The equation in terms of the Helmholtz energy is based on a large molecular simulation data set and thermal virial coefficients. The underlying data set consists of directly simulated residual Helmholtz energy derivatives with respect to temperature and density in the canonical ensemble. Using these data introduces a new methodology for developing equations of state from molecular simulation data. The correlation is valid for temperatures 0.5 < T/Tc < 7 and pressures up to p/pc = 500. Extensive comparisons to simulation data from the literature are made. The accuracy and extrapolation behavior is better than for existing equations of state. Key words: equation of state, Helmholtz energy, Lennard-Jones model fluid, molecular simulation, thermodynamic properties _____________ *E-mail:
[email protected] Content Content ....................................................................................................................................... 2 List of Tables .............................................................................................................................