Appendix-2

Model Library
In this appendix, a list of models (see Table A2-1) that can be downloaded
from the book website (http://www.elsevierdirect.com/companion.jsp?ISBN=
9780444531612) is given.

541
 542
Model Type Short Description Reference File Name
CPA equation of state AE-implicit The CPA equation of state is a constitutive property Gani et al. (2006) cpa-eos.mot
model relating pressurevolumetemperature of
the pure compound and/or mixture. Fugacity
coefficients can be derived from this equation of
state for use in VLE calculations involving non-
ideal mixtures. Version developed by
Kontogeorgis et al. (1999).
PC-SAFT equation of state AE-implicit The PC-SAFT equation of state is a constitutive Gani et al. (2006) pc-saft-eos.mot
property model relating pressurevolume
temperature of the pure compound and/or
mixture. Fugacity coefficients can be derived
from this equation of state for use in VLE
calculations involving non-ideal mixtures.
Version developed by Gross and Sadowski
(2002).
Original UNIFAC VLE AE-explicit This is a constitutive property model based on the Gani et al. (2006) unifac-mot file
model group contribution concept. The original and
VLE terms in the model name refer to the

Appendix 2: Model Library

parameter set corresponding to this model. The
model provides activity coefficients of
compounds in the liquid phase. Version
developed by Fredenslund et al. (1977).
NRTL model AE explicit This is a constitutive property model based on the CAPEC MoT model library nrtl.mot
group contribution concept. The model provides
activity coefficients of compounds in the liquid
phase. Version developed by Renon and
Prausnitz (1968).

(continued)
(continued)

Appendix 2: Model Library

Model Type Short Description Reference File Name

Elec-UNIQUAC model AE-explicit This is a constitutive property model. It is applicable Gani et al. (2006) elec-
to aqueous electrolyte systems and provides the UNIQUAC.
activity coefficients of the ions in the liquid phase. mot
Version developed by Thomsen et al. (1996)
Two-phase flash AE-implicit This is a process (steady-state) model for a 2-phase ICAS-MoT model library ss-flash-ideal.
VLE flash operation. The VLE is assumed to be mot
ideal. Mass and energy balance are considered.
Two-phase flash DAE This is a process (dynamic) model for a two-phase ICAS-MoT model library dynamic-flasf-
VLE flash operation. The VLE is assumed to be ideal.mot
ideal. Mass and energy balance are considered.
Bioreactor (anaerobic DAE This is a model for the anaerobic oxidation of bimass M. Sales-Cruz (2006) bioreactor-
oxidation) to gases (for example methane). The kinetic model model.mot
parameters are given. Variations of this model can
also be used to regress the kinetic model parameters.
Two-phase reactor model DAE This is a process model for a two-phase (vapour-liquid) ICAS-MoT model library dynamic-
reactor. The reaction takes place in the reactor. The 2phase-react.
reaction rate model needs to be specified (or changed mot
from the one given). Physical equilibrium is considered
for the vapour phase that is in equilibrium with the
reacting liquid.
Emulsion polymerisation DAE Dynamic model for emulsion coplymerisation reactor M. Sales-Cruz (2006) dynamic-cstr-
reactor model of Dimitratos et al. (1989). Test system. poly.mot
Styrene/methyl methacrylate.

(continued)

543
 544
(continued)

Model Type Short Description Reference File Name

Solution copolymerisation AE - implicit Solution copolymerisation model of Richards and M. Sales-Cruz (2006)
reactor Congalides (1989).
Dyn_Polym_State1.mot
Bifurcation analysis in DAE Bifuraction analysis on a polymerisation reactor M. Sales-Cruz (2006) f.poly-
polymerisation reactor bifurcation.
mot
Membrane distillation AE implicit This is a membrane distillation model for the separation mbd-ideal.mot
of a binary mixture. The specified data is for ethanol-
water separation.
TE-control DAE This model allows the simulation of the Tennessee M. Sales-Cruz (2006) TE_CONTROL.
Eastman process in closed loop (with controllers mot
and a specified control scheme). Ricker model
TE-steady state AE-implicit This model allows the steady-state simulation of the M. Sales-Cruz (2006) TE_SS_SOL.
Tennessee Eastman process. Ricker model (Ricker mot
and Lee, 1995)

Appendix 2: Model Library

Crsytallisation PDAE 1-D method of class solution technique Samad et al. (2011)
1d_classes_linearcool_independent.mot
Crystallisation PDAE 2-D method of class solution technique Samad et al. (2011)
2d_classes_linearcool_independent.mot
Crystallisation PDAE 2-D method of method of moments solution technique Samad et al. (2011)
2d_moment_linearcool_independent.mot
Appendix 2: Model Library 545

REFERENCES
Dimitratos, J., Georgiakis, C., El-Asser, S., Klein, A., 1989. Computers and Chemical Engineering.
13, 2133.
Fredenslund, Aa., Rasmussen, P., Gmehling, J., 1977. Vapor-Liquid Equilibria Using UNIFAC.
Elsevier Scientific Publishing Company.
Gani, R., Muro-Sune, N., Sales-Cruz, M., Leibovici, C., OConnell, J.P., 2006. Fluid Phase
Equilibria. 250, 132.
Gross, J., Sadowski, G., 2002. Industrial and Engineering Chemistry Research. 41, 10841093.
Kontogeorgis, G.M., Yakoumis, I.V., Meijer, H., Hendriks, E.M., 1999. Fluid Phase Equilibria.
158-160, 201211.
Renon, H., Prausnitz, J.M., 1968. AIChE J. 14, 135144.
Richards, J.R., Congalides, J.P., 1989. J Applied Polymer Science. 27, 27272756.
Ricker, N.L., Lee, J.H., 1995. Computers and Chemical Engineering. 19, 9831005.
M. Sales-Cruz, Development of a computer aided modelling system for bio and chemical process
and product design, PhD-thesis, Technical University of Denmark, 2006, lyngby, Denmark.
Thomsen, K., Rasmussen, P., Gani, R., 1996. Chemical Engineering Science. 51, 36753683.