Mathematical and numerical analysis of classes of property models

Are safe results obtained when the PC-SAFT equation of state is applied to ordinary pure chemicals?

“…This feature makes the PC-SAFT EoS quite different from classical cubic EoS which are pressure-explicit too but which can easily be solved analytically using a Cardano's method [24], for instance. In Appendix A, the PC-SAFT model is given and equations are sorted in order to make their resolution easier at a specified temperature and pressure, following the study by Gani et al [25]. The first and second derivatives of the pressure with respect to the molar volume are also provided.…”

“…All the following equations stem from Gross and Sadowski [12]; they are ordered according to the method proposed by Gani et al [25] to allow an easy implementation in a computer program.…”

Model-based computer-aided framework for design of process monitoring and analysis systems

“…The solution strategy is identified, based on the characteristics of the incidence matrix. If the incidence matrix shows the lower triangular form then all the model equations can be solved sequentially, otherwise some of the equations need to be solved iteratively (Gani et al, 2006a). This also means that all the DAE (differential and algebraic equations) based models are of type Index = 1 (Gani and Cameron, 1992) …”

Solvation model for estimating the properties of (vapour+liquid) equilibrium

“…Many attempts have been made to describe (vapour + liquid) equilibrium (VLE) and (liquid + liquid) equilibrium (LLE) of alcohol-containing mixtures using the concept of multiscale association [1], as well as applying a generalized solvatochromic approach with the linear solvation energy relationship, LSER [2,3]. Theoretically-based approaches such as NRTL and UNIQUAC activity coefficient models, ASOG and UNIFAC group-contribution methods, and Peng-Robinson and Redlich-Kwong-Soave cubic equations of state (EOS) derived from molecular-statistical theory, have been applied widely to these systems [4][5][6][7][8][9].…”

“…Recently, various versions of EOS including the family of the socalled ''chemical interaction" equations are widely used for calculating phase equilibrium of systems with multiple associating sites, i.e., the associated perturbed anisotropic chain theory (APACT), the statistical associating fluid theory (SAFT), the lattice quasi-chemical hole model (HM), Cubic-Plus-Association Equation of State (CPA-EOS), and COSMO-RS method [9][10][11][12][13][14][15][16][17][18][19]. For the phase equilibrium of associating systems, an analysis of the predicted capabilities of these approaches in terms of the proposed mixing rules was performed by many researchers [9,10,17].…”