(37e) Thermo Models in Process Simulation: Responding to the Latest Research

ProSim has provided process simulation software since 1989, with a special emphasis on customized solutions tailored to customer needs. The software's thermo engine, Simulis^® Thermodynamics, places a particular emphasis on the latest research related to fully predictive models: several versions of UNIFAC models, PPR78, PSRK, VTPR... ProSim works in close collaboration with thermodynamic models developers and the thermodynamic library is continuously enriched, allowing the industrial use of these newly published models. For example, the GC-PPC-SAFT model developed by LIMHP and IFP [2-5] and NRTL-PR model developed by Pr. Neau et al. [6-8] are implemented. Recent developments will be presented with case studies of how the latest models addressed specific needs.

Simulis^® Thermodynamics is based on the Microsoft^®’s COM/DCOM middleware. The standard version is provided as an add-in in Microsoft^® Excel or as a toolbox in MATLAB^® and enables the user to run complete thermodynamic calculations in these applications, but it can also be embedded in any legacy code using the SDK (Software Development Kit). One main benefit of Simulis^® Thermodynamics is its CAPE-OPEN [9] compliance through its implementation of the CAPE-OPEN standardized interfaces: “thermodynamic plug” and “thermodynamic socket.” This multiplatform capability facilitates web-based global plant management, a growing demand, as well as rapid implementation of recently developed, customer-responsive, thermo models. Case studies of CAPE-OPEN implementations will be presented.

Another main benefit is the capability to welcome existing thermodynamic routines either as a DLL (Dynamic Link Library) following a standard syntax, either as VBScript (Visual Basic Script) directly written from the Simulis^® Thermodynamics’ environment. Then, the user code inherits of all the features of Simulis^® Thermodynamics: CAPE-OPEN compliance, Microsoft^® Excel add-in, MATLAB^® toolbox… Some academic and industrial recent examples of use of this “expert” mode will be presented.

[1] Rowley R. L., Wilding W. V., Oscarson J. L., Yang Y., Giles N. F., DIPPR® Data Compilation of Pure Chemical Properties, Design Institute for Physical Properties, AIChE, New York, NY (2011)

[2] D. Nguyen Huynh , A. Falaix, JP Passarello, P. Tobaly, JC de Hemptinne, Fluid Phase Equilibria, 264 (1), 184-200 (2008)

[3] D. Nguyen Huynh , JP Passarello, P. Tobaly, JC de Hemptinne, Fluid Phase Equilibria, 264 (1-2), 62-75 (2008)

[4] D. Nguyen Huynh , JP Passarello, P. Tobaly, JC de Hemptinne, Industrial & Engineering Chemistry Research 47 (22), 8847-8858 (2008)

[5] D. Nguyen Huynh , JP Passarello, P. Tobaly, JC de Hemptinne, Industrial & Engineering Chemistry Research 47 (22), 8859-8868 (2008)

[6] Escandell J., “Mise au point d’une méthode predictive pour le calcul des équilibres de phases des systèmes eau – hydrocarbures – glycols”, phD Thesis, (2008).

[7] NEAU E., ESCANDELL J., NICOLAS C., “Modeling of highly nonideal systems: 1. A generalized version of the NRTL equation for the description of low-pressure equilibria”, Ind. Eng. Chem. Res., 49, pp. 7580-7588 (2010)

[8] NEAU E., ESCANDELL J., NICOLAS C., “Modeling of highly nonideal systems: 2. Prediction of high pressure phase equilibria with the groupe contribution NRTL-PR-EoS”, Ind. Eng. Chem. Res., 49, pp. 7589-7596 (2010)

[9] The CAPE-OPEN Laboratories Network, http://www.co-lan.org/Dissemination.html