Some Observations Regarding the SAFT-VR-Mie Equation of State

This study demonstrates that the advanced theoretical basis and the consequential numerical complexity do not always guarantee the success of EOS models in predicting the experimental thermodynamic property data. Although one of the best versions of SAFT, namely SAFT-VR-Mie might have doubtless advantages in predicting the data of non- spherical molecules, once again it is shown that there is a price to pay for the excessive model's complexity. In particular, the present study reveals a previously unnoticed kind of numerical pitfalls, yet generated by the chain term of the SAFT- VR-Mie EOS. A possible way of avoiding the numerical pitfall under consideration is proposed.

[1]  Rafiqul Gani,et al.  Are safe results obtained when the PC-SAFT equation of state is applied to ordinary pure chemicals? , 2010 .

[2]  M. M. Piñeiro,et al.  Accurate global thermophysical characterization of hydrofluoroethers through a statistical associating fluid theory variable range approach, based on new experimental high-pressure volumetric and acoustic data , 2007 .

[3]  Wolfgang Wagner,et al.  A reference equation of state for the thermodynamic properties of ethane for temperatures from the melting line to 675 K and pressures up to 900 MPa , 2006 .

[4]  M. M. Piñeiro,et al.  A comprehensive description of chemical association effects on second derivative properties of alcohols through a SAFT-VR approach. , 2007, The journal of physical chemistry. B.

[5]  George Jackson,et al.  Statistical associating fluid theory for chain molecules with attractive potentials of variable range , 1997 .

[6]  Ioannis G. Economou,et al.  Statistical Associating Fluid Theory: A Successful Model for the Calculation of Thermodynamic and Phase Equilibrium Properties of Complex Fluid Mixtures , 2002 .

[7]  Wolfgang Wagner,et al.  A New Equation of State and Tables of Thermodynamic Properties for Methane Covering the Range from the Melting Line to 625 K at Pressures up to 100 MPa , 1991 .

[8]  I. Polishuk.  Addressing the issue of numerical pitfalls characteristic for SAFT EOS models , 2011 .

[9]  T. Lafitte,et al.  Thermodynamic properties of the Mie n-6 fluid: a comparison between statistical associating fluid theory of variable range approach and molecular dynamics results. , 2007, The Journal of chemical physics.

[10]  G. Kontogeorgis,et al.  Thermodynamic Models for Industrial Applications: From Classical and Advanced Mixing Rules to Association Theories , 2010 .

[11]  Effect of the Power Series Dispersion Term on the Pressure−Volume Behavior of Statistical Associating Fluid Theory , 1999 .

[12]  Erich A. Müller,et al.  Molecular-Based Equations of State for Associating Fluids: A Review of SAFT and Related Approaches , 2001 .

[13]  M. Frenkel,et al.  Virial Coefficients of Pure Gases , 2002 .

[14]  Richard J. Sadus,et al.  Equations of state for the calculation of fluid-phase equilibria , 2000 .

[15]  John Howard Perry,et al.  Chemical Engineers' Handbook , 1934 .

[16]  A global investigation of phase equilibria using the perturbed-chain statistical-associating-fluid-theory approach. , 2005, The Journal of chemical physics.

[17]  Sugata P. Tan,et al.  Recent Advances and Applications of Statistical Associating Fluid Theory , 2008 .

[18]  I. Polishuk.  About the numerical pitfalls characteristic for SAFT EOS models , 2010 .

[19]  George Jackson,et al.  New reference equation of state for associating liquids , 1990 .

[20]  J. Shaw,et al.  Speed of sound prediction in 1 − n-alcohol + n-alkane mixtures using a translated SAFT-VR-Mie equation of state , 2010 .

[21]  R. Danner,et al.  Physical And Thermodynamic Properties Of Pure Chemicals , 1991 .

[22]  M. M. Piñeiro,et al.  Simultaneous estimation of phase behavior and second-derivative properties using the statistical associating fluid theory with variable range approach. , 2006, The Journal of chemical physics.