gO:CAPE-OPEN Costas Pantelides Technology Director Process Systems Enterprise Limited gO:CAPE-OPEN Costas Pantelides Technology Director CO-LaN Annual Meeting Leipzig, 13 February 2004 The model company

Overview gO:CAPE-OPEN within the gPROMS v2.3 family gO:CAPE-OPEN: why and how ? Beyond the CAPE-OPEN mixer-splitter: High-fidelity rate-based modelling of reactive absorption Demonstration

gO:CAPE-OPEN within the gPROMS v2.3 family

gPROMS v2.3 family products gPROMS ModelBuilder gSERVER for 3rd party gPROMS-based applications gO:CAPE-OPEN gO:CFD gO:MATLAB gO:RUN gO:Simulink …consistent models, same engine across the product/process lifecycle

gO:CAPE-OPEN: why and how ?

gO:CAPE-OPEN overview Introduce advanced gPROMS models within CAPE-OPEN compliant steady-state flowsheeting packages e.g. ASPEN PLUS™ HYSYS™ Consistent physical properties used throughout No programming required retain advantages of gPROMS-based modelling

gO:CAPE-OPEN + gPROMS packaged model

Snapshots from gO:CAPE-OPEN – I

Snapshots from gO:CAPE-OPEN – II

Snapshots from gO:CAPE-OPEN – III

The gCO file Identification information Port information input or output obligatory or optional connectivity Identification information Port information Exchangeable quantities gPROMS mathematical model (encrypted) input file auxiliary files Integers, reals, booleans, enumerated types Scalars, or arrays/distributions of fixed or variable length Input, output, or input-output Self-contained XML file

Operation of gO:CAPE-OPEN Expose CAPE-OPEN Unit Object interfaces to the host flowsheeting environment Initialisation of simulation parse gCO file start gSERVER load gPROMS model into gSERVER perform model initialisation Main computation loop ask gPROMS model to perform unit object calculations whenever requested by host Termination save internal state

gO:CAPE-OPEN example High-fidelity rate-based modelling of absorption columns with fast reaction

Rate-based modelling is necessary for… Accurate tracking of impurities Prediction of departure from equilibrium caused by limited rates of mass and heat transfer Prediction of reverse diffusion Prediction of diffusion barriers Prediction of interactions between diffusion and fast reactions Prediction of effective reaction rates

Rate-based modelling is applicable to… Reactive and non-reactive absorption Reactive distillation Condensation at the presence of non-condensibles Evaporation Liquid-liquid extraction Multiphase reactors

CO2 removal in reactive absorption packing column gO:CAPE-OPEN in ASPEN PLUS P. Tontiwachuwuthikul, A. Meisen, C.J.Lim, Chemical Engineering Science, 47, pp. 381 390, 1992.

Packing column configuration and range of column operation Height: 4.3 – 6.5 [m] Diameter: 0.1 [m] Packing: ½’’ Berl Saddles Liquid feed: NaOH solution 0.75 – 2.5 mol/l Gas feed: 9.1 – 18.7% CO2 >47000 equations Caustic soda solution Processed gas

Process Systems Enterprise Limited The model company www.psenterprise.com