New Thermodynamic Approach for Nonspherical Molecules Based on a Perturbation Theory for Ellipsoids
| Autor: | Luís F.M. Franco, Joyce T. Lopes |
|---|---|
| Rok vydání: | 2019 |
| Předmět: |
Physics
Equation of state Isochoric process General Chemical Engineering Thermodynamics 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology Industrial and Manufacturing Engineering Thermal expansion 020401 chemical engineering Speed of sound Compressibility Vapor–liquid equilibrium Isobaric process 0204 chemical engineering Perturbation theory 0210 nano-technology |
| Zdroj: | Industrial & Engineering Chemistry Research. 58:6850-6859 |
| ISSN: | 1520-5045 0888-5885 |
| DOI: | 10.1021/acs.iecr.9b00766 |
| Popis: | We propose a new thermodynamic approach for nonspherical molecules by applying a perturbation theory in which an anisotropic intermolecular potential, the hard Gaussian overlap, is the reference system. The new equation of state (EoS) modifies the usual statistical associating fluid theory (SAFT) approach by combining both segment and chain contributions as a single anisotropic term. Fluid particles are represented as ellipsoids rather than a set of a few tangential spherical segments. The perturbed potential is taken as a square well, following the original formulation of SAFT with attractive potential of variable range (SAFT-VR SW). The parameters of the proposed model were optimized to fit vapor pressures and saturated liquid densities for ethane and carbon dioxide. Derivative properties, such as isobaric and isochoric heat capacities, speed of sound, Joule–Thomson coefficient, thermal expansion coefficient, and isothermal compressibility, were evaluated at supercritical conditions up to 70 MPa for eth... |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|