steam thermodynamic properties calculator

Condensed species, as well as gaseous species, are considered in the thermodynamic calculation but only the gaseous species are considered in the transport calculations. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. I will also describe the use of first-principles thermodynamic calculations for understanding problems including core solubility in gas giants and superionic phase changes in ice giants, as well as future prospects for combining first-principles thermodynamics with planetary-scale models to help us understand the origin and consequences of compositional inhomogeneity in giant planet interiors.įORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systemsĪ FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described.

Here I will describe recent advances in first-principles thermodynamic calculations which substantially increase the simplicity and efficiency of thermodynamic integration and make entropic properties more readily accessible. Determining entropic properties from atomistic simulations is a difficult problem typically requiring a time-consuming integration over molecular dynamics trajectories. Advances in first-principles calculations of thermodynamic properties of planetary materials (Invited)įirst-principles atomistic simulation is a vital tool for understanding the properties of materials at the high-pressure high-temperature conditions prevalent in giant planet interiors, but properties such as solubility and phase boundaries are dependent on entropy, a quantity not directly accessible in simulation.

Steam thermodynamic properties calculator