Using the Monte Carlo Simulation Code Towhee to Predict Thermodynamic Properties of Fluids(Abstract)

摘要

Simulation results using the freely available Towhee Monte Carlo code are presented for several thermodynamic properties including heats of vaporization, heat capacity, coexistence vapor and liquid densities and vapor pressures for a variety of petroleum based molecules. The cost, accuracy, and precision of the simulations is discussed and the needs for future force field and algorithm development are highlighted.