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- Title
Thermodynamic consistency of the multi-scale Gibbs-Helmholtz constrained equation of state.
- Authors
Lucia, Angelo; Henley, Heath
- Abstract
The multi-scale Gibbs-Helmholtz constrained (GHC) equation is a new predictive cubic equation of state that constrains the energy parameter in the SRK equation to satisfy the Gibbs-Helmholtz equation. It makes use of internal energies of departure calculated from NTP Monte Carlo simulations at the molecular length scale and a novel up-scaling expression to determine the energy parameter at the bulk phase length scale. In this article it is shown that mathematical representation of isothermal molecular internal energies of departure as a staircase function in pressure leads directly to thermodynamic consistency of the multi-scale GHC equation. Experimentally validated numerical results for density for pure components and mixtures, two- and three-phase equilibrium, comparisons with other cubic EOS, and geometric illustrations are presented to illustrate key ideas and to show that the GHC equation provides both accurate and thermodynamically consistent numerical results.
- Subjects
THERMODYNAMICS; GIBBS-Helmholtz equation; EQUATIONS of state; FORCE &; energy; CHEMISTRY experiments; PHASE equilibrium
- Publication
Chemical Engineering Research & Design: Transactions of the Institution of Chemical Engineers Part A, 2013, Vol 91, Issue 9, p1748
- ISSN
0263-8762
- Publication type
Article
- DOI
10.1016/j.cherd.2013.03.009