CAPEC and Collaboration with Danish Industry on CAPE/PSE Rafiqul Gani Department of Chemical Engineering Technical University of Denmark DK-2800 Lyngby,

CAPEC and Collaboration with Danish Industry on CAPE/PSE

Rafiqul GaniDepartment of Chemical Engineering

Technical University of DenmarkDK-2800 Lyngby, Denmark

[email protected]

C A P E C

CAPE Forum, Veszprem, Hungary, 2004 (R. Gani) 2

Motivation C A P E C

The objective (challenge) is to identify the important fruits

(products), the optimal path to reach them, the feasibility of

process, …..

By developing methods, algorithms and computer-aided tools for synthesis,

design and analysis of processes, products &

operations!


CAPEC - History

1968 Sten Bay Jørgensen

joins Institut for Kemiteknik

1985 Rafiqul Gani joins Institute for Kemiteknik & researchgroup of Prof Fredenslund

1988 IVC-SEP established with three research programs (Thermodynamic properties prediction & measurement ; Computer Aided Process Engineering; Petroleum Technology)

1989 The Process Design, Dynamics and Control Centre (PDDC) is established

1997 Center for Computer Aided Process Engineering established under joint leadership of Sten Bay Jørgensen & Rafiqul Gani.

C A P E C


Personnel

Faculty: 4 + 2(associate)Researchers & post-docs: 3

PhD students: 12MSc students: 6 + 6

Visitors: 5Administration: 1

Directors of CAPEC: Rafiqul Gani & Sten Bay Jørgensen

C A P E C


Objectives

• Correlate and estimate pure component and mixture properties of importance in the chemical, petrochemical, pharmaceutical and biochemical industries through state of the art models and databases.

• Implement the results from above to develop phenomena based and/or parameter based models for process, product and operations related to chemical, petrochemical, pharmaceutical and biochemical processes.

• Develop computer aided systems for process integration, product/process synthesis & design, hybrid separation, waste reduction, pollution control, batch operations, advanced process control, waste water treatment, ….

• Make the results available to industrial partners and use the methods & tools for educational purposes.

C A P E C


Research Programs in CAPEC

Property/Phenomena Models

Control & Operation

Process Integration

Tools Integration

Process Models

Product Models

Synthesis/Design/Analysis

Saf

ety

& H

azar

ds

Numerical Tools

Databases

Pol

luti

on &

Was

teP

rod

uct

Pro

cess

A

G

FB

D

E

E

CE

B

C A P E C


CAPEC: Organization of Activities

PhD -leve l

G raduate

E duca tion

Program A Program B

Program C Program D

Program E Program F

Program G

Research

Industry

A cadem ia

C ollabora tion

C A PE C A ctivi ties

CAPE Methods & Tools

Advisory BoardCAPEC Committee

C A P E C


Research Programs A & B: Status

• Semi-empirical models (properties)- Group Contribution+ (beyond groups; organic

system, polymer solutions, electrolyte systems)• Process/operation models

- First principles- Data-driven & hybrid

• Computer-aided modelling tools- Property estimation & parameter regression- ModDev & MoT (derive & solve without

programming)- Stocastic modelling tool (CTSM)- Time-series modelling tool (GoLM)

C A P E C


Research Program C: Status C A P E C

Concepts: Driving force, reverse problems (simulation & estimation), process-group contribution (PGC)

Methods & algorithms: PGC-based flowsheet synthesis; driving force based design; reverse problem based product (molecule/mixture), process, operation design; Simultaneous synthesis, design and modelling of batch operations; Model-based analysis for design

& control (reaction-separation); Retrofit analysis

Computer-aided tools: Molecular/mixture design; distillation operation sysnthesis & design; retrofit

(post) analysis, flowsheet synthesis


Research Program D: Status C A P E C

Themes: Multivariable & optimizing control; Batch process operation & control; Operation analysis;

Identification for control

Research topics: MPC & moving horizon estimation; constrained optimal control; Plant wide control;

Iterative learning batch quality MPC; Batch process optimal scheduling; Enhanced bioreactor

performance; Analysis of non-linear behaviour, CTSM-based control; Robust control performance


Research Program E: Status

Themes: Sustainable process integration; Integrated algorithms; Systems (tools) integration

Concepts: Integration does not always mean trade-off; Simultaneous synthesis/design & modelling;

Productivity versus efficiency

Research Topics: Analysis of heat & mass integration; Design & operation of heat integrated distillation pilot

plant; Continuous ion exchange; Membrane based hybrid separation; Algorithms for integrated design &

control, synthesis/design & operability; process & product design; Integrated computer aided system

(ICAS)


CAPEC: Software Products*

ICAS: Integrated Computer Aided System

CAPEC Database: Database of physical properties, solvents, specialty chemicals, reaction, ….

UNIFAC-Utility: Groups, parameters, …

Library: Solvers, property models – pure, mixture (GE, electrolytes, EOS, …)

Design/visualization: Synthesis & design tools based on driving forces and phase diagrams

CTSM: Continuous time stochastic modelling toolGoLM: Grid of Linear Models toolbox for data

driven modelling* Only available to CAPEC members

C A P E C


Integrated Computer Aided System (ICAS)* Tools integration

* Consistent methods and data for process and product development

* Helps to solve process engineering problems

more efficiently * Improves productivity

by allowing sharing of common knowledge

between different groups of people

* Simultaneous solving & learning

Static andD ynam ic

S im ulationIC ASM olecular

D esign (C AM D )


Balance EquationsBalance Equations

Constraint EquationsConstraint Equations

Constitutive relationsConstitutive relations

LinearizationLinearization

ReductionReduction

IdentificationIdentification

MANAGER

Model Equations Adaptation

AE / ODE / DAEAE / ODE / DAE

PDEPDE

LP / NLPLP / NLP

MILP / MINLPMILP / MINLP

Solvers

Degrees of FreedomDegrees of Freedom

Index / Sparse PatternIndex / Sparse Pattern

Partitioning / OrderingPartitioning / Ordering

Analysis

FlowsheetComponents / ReactionsUnits of MeasureConstitutive ModelsWhat to SolveMethod of SolutionSet/Initialize VariablesOutput (Detail/Form)

PROBLEM DEFINITION

ADD TO THE SYSTEM

TOOL BOXES

ICAS

DATABANKS

New Models(Model Generation)

New Models(Model Generation)

New Components(Property Prediction)New Components(Property Prediction)

New ReactionsNew Reactions

PropertyProperty

Solvent/FluidSolvent/Fluid

EquipmentEquipment

FlowsheetFlowsheet

ControlControl

Phase DiagramsPhase Diagrams

Design / Synthesis

Thermodynamic

EnergyEnergy

EnvironmentalEnvironmental

ControlControl

Analysis

INFORMATIONSTORAGE

RHS for the units that are solved together RHSX

SIMULATOR

Expert SystemExpert System

Parameter Estimation

Thermo-model

Kinetic Model


CAPEC Member Companies

Current membership: 29 companies (above plus: Optience – USA; Processium – France; Firmenich – Swiss; Novozymes – Denmark & Zacco -

Denmark)

C A P E C


Statements from Industry We develop and provide customized computer-aided solutions in

process/product development, planning and operations to assist our company (pharmaceutical and specialty chemical products) to introduce new products to the market faster with lower initial cost of goods while improving cost effectiveness of their development and manufacturing groups - CAPEC member company

One of the key challenges facing pharmaceutical companies is to reduce the time to market and cost of goods of their products whilst continuing to comply and exceed stringent regulatory conditions - CAPEC member company

Need to make design decisions in the early stages of the process (design) lifecycle so that aspects of energy conservation, environment, waste, etc., can be incorporated - CAPEC member company, …

Our (CAPEC) role is to provide the methods & tools so that the above can be accomplished!


Research route

Generate routeoptions

ROUTE SELECTION

Selection criteria

Processdevelopment

Outline f/s &costs

Earlyformulation

SHE impactMarket requirements

(quality; tox)Activity

VPC / marginCapital

Field trials;registration

Ongoingdevelopment

Decision toinvest

Design, f/s,cost estimate

FF&P development

THE KEY DECISIONPOINT

Smallmanufacture

Productspecification

marketforecastbusinesstargets

FF & P = formulation, filland pack

Process-Product Development in Industry

Research Results of CAPEC


Computer-aided product-process development: Examples

Process modification because of environmental concern: Use database; property prediction; molecular design

Process

Raw Materials

Clean Water Contaminated Water

Products

Water coming out of the process is contaminated by phenol, which was used as a solvent to recover the product. Some of the solvent is lost and this comes out with the water. Consequently, this water cannot be released without reducing or removing the contaminant (phenol).

Find a solvent that will remove the phenol (CAS No. 108-95-2), =24.63) from the water!

ProCAMD Database

ProPred


Computer-aided product-process development: Examples

Separation Process Synthesis: Synthesis-Design Toolbox

Separation Process

Reactor Effluent

Chloroform (product)

The mixture of chloroform forms an azeotrope and therefore, in a single distillation column, we cannot get pure chloroform as well as acetone. We can use a solvent and then through 2 distillation columns (extractive distillation) we can get our product. First we need to find a good solvent (which does not cause any environmental problem and then we need to synthesize and design the separation process flowsheet.

Residue (Acetone)


Design, Analysis and simulation steps

Solvent-based separation:

Solvent?

Extractive distillation?

2 column configuration?

Column design (feed location, number of stages, product purity, …)

Distillation boundaries?

Design verification?

ICAS


Problem formulation & SolutionObjective function:Maximize Profit = Earnings

– Solvent cost – Energy costs

Constraints:Acetone purity > 0.99Chloroform purity > 0.98

Solvent Solventflow rate

RefluxReb. 1

RefluxReb. 2

Objectivefunction

1-hexanal 0.082 kmol/hr 0.45 0.65 2860.51 $/hr

Results:ICAS

CAPEC and Collaboration with Danish Industry on CAPE/PSE Rafiqul Gani Department of Chemical Engineering Technical University of Denmark DK-2800 Lyngby,

Documents

process design

feasibility of process

advanced process control

computeraided tools

tool golmcape forum

computer aided systems

ganiresearch programs

p e ccape forum