a chemical process development case study as a source of requirements for the gold project

A Chemical Process Development Case Study as a source of requirements for the GOLD project

Allen Wright Chemical Engineering Newcastle University

Project GOLDEPSRC e-Science Pilot ProjectHighly dynamic virtual organisations for the fine and performance chemicals industry

Academic collaboratorsComputing Science and Chemical Engineering, Newcastle Management School, Lancaster9 RAs

Industrial participation: SOCSA, NEPIC, Britest, CPAC Insight Faraday Partnership One North East (CPI)

The batch chemical industry

Chart9

37

5

26

32

US

Sheet1

BasicAg-chemPharmsSpecialty

UK4162924


EU4052728


US3752632


Japan4123027

European companies

Others15

Organics15

Inorganics5

Fertilizers2

Plastics,Rubber13

Fibres2

Paint, Ink6

Dyes3

Agrochemicals3

Pharmaceuticals23

Fragrance & Cosmetics8

Detergents & Soaps5

OthersOrganicsInorganicsFertilizersPlastics, RubberFibresPaint, InkDyesAgrochemicalsPharmaceuticalFragrance & CosmeticsDetergents & Soaps

European companies1515521326332385

Sheet1

UK

Sheet2

EU

Sheet3

US

Japan

European companies

Chart10

41

2

30

27

Japan

Sheet1


UK4162924


EU4052728


US3752632


Japan4123027

European companies

Others15

Organics15

Inorganics5

Fertilizers2

Plastics,Rubber13

Fibres2

Paint, Ink6

Dyes3

Agrochemicals3

Pharmaceuticals23


Detergents & Soaps5



Sheet1

UK

Sheet2

EU

Sheet3

US

Japan

European companies

Chart6

15

15

5

2

13

2

6

3

3

23

8

5

European companies

Sheet1


UK4162924


EU4052728


US3752632


Japan4123027

European companies

Others15

Organics15

Inorganics5

Fertilizers2

Plastics,Rubber13

Fibres2

Paint, Ink6

Dyes3

Agrochemicals3

Pharmaceuticals23


Detergents & Soaps5



Sheet1

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European companies

Chart7

41

6

29

24

UK

Sheet1


UK4162924


EU4052728


US3752632


Japan4123027

European companies

Others15

Organics15

Inorganics5

Fertilizers2

Plastics,Rubber13

Fibres2

Paint, Ink6

Dyes3

Agrochemicals3

Pharmaceuticals23


Detergents & Soaps5



Sheet1

UK

Sheet2

EU

Sheet3

US

Japan

European companies

Chart8

40

5

27

28

EU

Sheet1


UK4162924


EU4052728


US3752632


Japan4123027

European companies

Others15

Organics15

Inorganics5

Fertilizers2

Plastics,Rubber13

Fibres2

Paint, Ink6

Dyes3

Agrochemicals3

Pharmaceuticals23


Detergents & Soaps5



Sheet1

UK

Sheet2

EU

Sheet3

US

Japan

European companies

Overview of the batch chemicals businessSpeciality, agrochemical and pharmaceuticals (many companies)Large sector of chemicals industry with $9-12bn share of $250bn global market Tens of thousands of low volume high value products 10k to > 1m per tonneDevelopment consumes most of the R&D resource Time to market a critical driver

Overview of the speciality chemical businessKey success factors in manufacturing speciality chemicalsCompanies have traditionally relied on developing unique chemical expertise High barrier to new entrantsCharge higher margins on specialities produced

Operate the most cost effective production plantDeters new competitors

But, eventually competitors do catch-up!

Business intensification through new innovation Todays industry requires more than traditional chemical innovationTime compression Commercialise innovations faster than competitorsreduce the cost of product developmentuse freed resources on other projects

Effective information processing across full lifecyclesManaged information flow ensures the R&D function is fully integrated into the business operation

Facilitate partnerships Outsourced R&D labs, safety assessment, chemical analysis, data analysis, pilot studies, manufacturing, marketing and distributionCreate agile highly dynamic virtual organisations

Chemicals Virtual company(Teesside) Business & Academic ConsultantsBatchCAD Consulting Simulation SoftwareContract ManufacturingRaw material sourcingPerfumery evaluation & Quality ControlEuropeAsia

Case study: the reality of virtual development

A major product of IFFAromachemical Salesworld market 1400 tonnes @ $50 per kg (1995)$70 million per annum

Patented four stage process2 reaction2 distillation

Patent expired Competitors develop me too products when patent expires

The reality of virtual process development 92% cost saving

Virtual chemical development companyTechnical success:Chemistry and Engineering in parallelfast effective profitable

But management difficulties

Limitations of the Virtual CompanyScalability A limit on the number and size of projectsLimited by complexity and information overloadDynamicsLimited ability to respond to changing requirementsContract management very slowMistakes increaseControlInability to manage and impart knowledge across multiple organisations Little control over outsourced components

Process development: task analysis

Information Model Snapshot - development phase Integration of unit operations

Chem Dev Information Model

Preliminary manufacturing information

NONS 93 COMPLIANCE (

EU)

TSCA REGISTRATION (USA)

OTHER COUNTRIES REGIS.

PATENT REGISTRATION

CUSTOMS & EXCISE

CHIP96 CLASSIFICATION (

EU)

SUPPLY

TRANSPORT

GMP REQUIREMENTS (

FDA)

GMP REQUIREMENTS (

EU)

Safety information

SAFETY

INFORMATION

COLLATION

HUMAN HEALTH

HAZARD

ASSESSMENT

BOX 4

PLANT HAZARD

ASSESSMENT

PHYSICAL

PROPERTIES

SYNONYMS

CAS NUMBER

CHEMICAL NAME

RTECS

MATERIAL SAFETY

DATA SHEET

EH 40 (

OELs)

TOXLINE

MERCK INDEX

MEDLINE

THEMOCHEMICAL

HAZARD TESTING

CORROSION HAZARD

FLASH POINT HAZARD

EXPLOSION HAZARD

SAFETY INFORMATION

COLLATION

OTHER PRODUCT

LEGAL REGISTRATION

CHIP CLASSIFICATION

EINECS REGISTRATION

TSCA REGISTRATION

COSHH ASSESSMENT

HUMAN SAFETY

ASSESSMENTS

COSHH ASSESSMENT

PDC 2

BOX 6

HAZOP

HAZAN

ALL RISKS ASSESSMENT

PLANT SAFETY

ASSESSMENTS

ERGONOMIC DESIGN

Physical property dossier

PHYSICAL

PROPERTIES

DATA BASE

NUMBER

ESTIMATION

METHODS

BOX 6

Use of physical property dossier

HAZOP

PHYSICAL PROPERTY DOSSIER

Competitors

Customers and market locations

Project launch

Review meetingBack of envelope design

Experience and knowledge

Known plant limitations

PEOPLEResearch chemistsAnalytical chemistsProcess engineersChemical engineersProduction staffSupply chain staffSafety officerEnvironmental officerMarketing

Synthetic route optionsBrainstorming

PROJECT

LAUNH

Project objectives

QUALITY

COST

TIME

SCOPE

PURPOSE

ORGANISATION

Best synthetic route selected

ROUTE ANALYSER

Selection process

Process research

ROUTE ANALYSER

REACTION SCHEME

PRELIMINARY STAGE DEFINITION

PRELIMINARY PROCESS DESIGN

PROCESS RESEARCH (Initial Experimental)

PURIFICATION

SEPARATION / WORK UP

REACTION

PREPARATION

UNIT OPERATION PROCESS OUTLINE PROCESS BOUNDARIES MASS BALANCE OPERATING CONDITIONS: TEMPERATURE PRESSURE AGITATION TIME VOLUME

RAW MATERIALS:PREPARATION PRECHARGING PREMIXING OF REAGENTSREACTOR PREPARATIONCLEANING

UNIT OPERATION PROCESS OUTLINE PROCESS BOUNDARIES MASS BALANCE WASTE DISPOSAL WORK UP CHEMICALS OPERATING CONDITIONS: TEMPERATURE PRESSURE AGITATION TIME VOLUME pH

LIQUIDSUNIT OPERATION PROCESS OUTLINE PROCESS BOUNDARIES MASS BALANCE OPERATING CONDITIONS: TEMPERATURE PRESSURE AGITATION TIME VOLUME TOTAL COST

SOLIDSUNIT OPERATION PROCESS OUTLINE PROCESS BOUNDARIES MASS BALANCE OPERATING CONDITIONS: SOLVENT TEMPERATURE PRESSURE AGITATION TIME VOLUME TOTAL COST

NO

YES

COSHH

ROUTE ANALYSER

Chemistry works?

Process research phaseDetailed analysis and evaluation

ROUTE ANALYSER

PRELIMINARY ENGINEERING OPERATIONAL ANALYSIS

ROUTE ANALYSIS

ROUTE ANALYSER

VOLUME REQUIREMENTS

PROCESS YIELD

MASS BALANCE

STOICHIOMETRY

REACTION ANALYSIS

ANALYTICAL METHODS ANALYSIS

WORKUP

PURIFICATION

PRODUCT SPECIFICATION

QUENCH

SOLVENT

REAGENTS

CATALYST

THERMO CHEMISTRY

REACTION KINETICS

REACTION MECHANISM

BY PRODUCTI.D.

RAW MATERIAL SELECTION

PROCESS RESEARCH

Organic Synthesis

Process research phaseOrganic synthesis


PRODUCT SPECIFICATION

L18

L19

L17

LEGAL REGISTRATION/CLASSIFICATION

ENVIRONMENTAL

SAFETY INFORMATION

RAW MATERIAL SPECIFICATION

SYNONYMS

CAS NUMBER

CHEMICAL NAME

1

4

5

STRUCTURE

3

PHYSICAL PROPERTY SPECIFICATION

CHEMICAL PURITY

10

9

PACKAGING SPECIFICATION

16

2


NO

CHEMICAL NAME

BY PRODUCTS

ISOLATE

&

I.D.

STOICHIOMETRY TO KEY REAGENT

P11

P4

P2

P10

SAFETY INFORMATION

ENVIRONMENTAL

HAZARD

LEGAL REGISTRATION/CLASSIFICATION

PHYSICAL PROPERTIES

SYNONYMS

CAS NUMBER

CHEMICAL NAME

P1

P5

STRUCTURE

P3

CHEMICAL PURITY

QUANTITY GENERATED

P6

P9

P7

P8

Can the by-product be used ?

YES

NO

P14

P18

DISPOSAL REQUIREMENTS

P19

COST

RECYCLE

RESALE

P12

P13

POTENTIAL BUYERS

USER SPECIFICATION

PRICE

P16

P15

P17

METHOD OF RETURN

IGNORE SECTION

NO

YES

By-products produced?

Preliminary engineeringOperational analysis

HAZOP STUDY

M8

PREPARE FLOW SHEET

M6

CREATE OPERATIONS SHEET/LIST REGARDING EACH STAGE CONSIDER FILLING, DRAINING, CLEANING TIMES

M1

M6

M6

M6

FROM PROCESS RESEARCH

Reaction Mechanism

Reaction Kinetic Data

Mass Balance

Thermo chemistry

Chemical Yield

Physical Properties

Process Outline

COSHH

PRELIMINARY EQUIPMENT REQUIREMENTS LIST

M5

M9

PROCESS & INSTRUMENTATION DIAGRAMS

DESIGN HEAT COOL CHILL SYSTEM

M1

COST ESTIMATE

M5

M5

M5

YES

PLANT MODIFICATIONS REQUIRED

SELECT EXISTING PLANT

NO

NEW PLANT ?

INITIAL PLANT LAYOUT

M4

COSHH ASSESSMENTS

M

PERFORM MASS & ENERGY BALANCES

SCALE UP CONSIDERING THERMAL SAFETY, YIELD AND BATCH TIME

NUMBER OF PROCESS STEPS

PLANT REQUIREMENTS AND DESIGN

Transition from research to development

ROUTE ANALYSER

ROUTE ANALYSER

PROCESS RESEARCH Experimental

UNIT OPERATION DEFINITION

Automatic ISO 9001 compliant record and archive of experiments

Project team review to determine economic viability of process

SIMULTANEOUS PROCESS DEVELOPMENT

DEFINE SYNTHETIC ROUTE

More data required

Chemistry works

More data required

Data compiled over time to build process development dossier

Examine alternative routes or reassign project team

Reject project

Process development phasePreliminary check

ROUTE ANALYSER

ROUTE ANALYSER

Results fed into route analyser to refine model and to suggest further improvements

Change protecting group?

Change salt?

Change leaving group?

Phase changes

Agitation

Process Time

Concentration

Pressure

Temperature

Rate & Order of addition of reagent & catalyst?

Has the reaction gone to completion?

Is the reaction mechanism understood?

What and how are the by-products formed?

Are the raw materials available in bulk?

Are the intermediates available in bulk?

Stoichiometry- ratio of Reagents/Catalyst?

Choice of Solvent?

Changes to intermediates?

Selection of the Catalyst

Selection of Reagents

PROCESS DEVELOPMENT

Optimise Yield & Process Costs

PROCESS DEVELOPMENT

Preliminary

Check

pH

Process development phaseDefinition of boundary conditions

DEFINE CRITICAL PARAMETERS

CONTINGENCY PLANS

Effect of varying agitation

Effect of higher/lower pH

Effect of higher/lower Pressure

Effect of extended processing time

Effect of higher/lower Temperatures

Changes to order of addition of reagents or catalyst?

Changes to rate of addition of reagent or catalyst, too fast too slow?

Solvent

Catalyst

Reagents

Changes to Stoichiometry Overcharging/Undercharging

PROCESS DEVELOPMENT

Define Boundary Conditions

Development phase Integration of unit operations

FINAL

PRODUCT

n

PACKAGING

WAREHOUSING &

STORAGE

STORAGE LIFE

DISPOSAL OF OLD

STOCK

DISTRIBUTION

TRANSPORTATION

CUSTOMER

SUPPLY

SPECIFICATION

UNIT

OPERATION

2

1

UNIT

OPERATION

UNIT

OPERATION

1

2

n

Stage

Analysis

Stage

Analysis

Stage

Analysis

Physical form of final product prescribes downstream handling

Modifications to accommodate

downstream processing

MAKE OR BUY

ASSESSMENT

UNIT

OPERATION

Consolidated analysis Resource demand assessment

DEMAND

ON

UTILITY

SUPPLY

DEMANDS ON

EXISTING

MANUFACTURING

EQUIPMENT

DEMAND FOR

NEW

PRODUCTION

PERSONNEL

DEMAND ON

SUPPORT

SERVICES

FINAL MANUFACTURING

DOSSIER

PROJECT

EXECUTIVE

REPORT

MANUFACTURING

PROCESS

Production Planning and

Throughput Analysis

Engineering Process Data

Chemical Process Data

Raw Material Costs

Safety Evaluation

Environmental I. A.

Operating Procedures

Process Costs

PAC 14

NEW

TECHNOLOGY

OVERALL ANALYSIS

Process development phaseEngineering process data

ASSOCIATED ELEMENTS

HEAT, COOL, CHILL

NEW OR EXISTING

COST

PRESSURE RATING

TYPE

MATERIAL OF CONSTRUCTION

LINING

HEX SURFACE

VOLUME CAPACITY

SOLIDS CHARGING

STEAM/ WATER INLETS

HEAT EXCHANGERS

INERT GAS BLANKETING

VACUUM PUMPS

GAS SCRUBBERS

HEAT EXCHANGERS

TRANSFER PUMPS

HOLDING VESSELS

HEAD TANKS

PRESSURE

TYPE

DRYING

CENTRIFUGE

REACTOR

WORK UP VESSEL

CRYSTALLISATION

UNIT TYPE

FILTRATION

EXTRACTION

DISTILLATION

BOX 12

ENGINEERING PROCESS DATA

Process development phaseChemical process data

CONTINGENCY PLANS

CLEANING PROCEDURES

BOUNDARY CONDITIONS

CRITICAL PARAMETERS

STABILITY STUDIES

ANALYTICAL METHODS

DOSSIER

CORROSION DATA

THERMO-CHEMISTRY DATA

VOLUME ANALYSIS

MASS BALANCE

YIELD DATA

BY-PRODUCT DATA

PHYSICAL PROPERTY DOSSIER

PRODUCT SPEC

RAW MATERIAL REQUIREMENTS

BOX 11

CHEMICAL PROCESS DATA

Resource demand assessment

Demand on existing manufacturing equipment

Demand for new production personnel

Demand on support services

Demand on utility supply

Working capital requirements

NEW TECHNOLOGY

Availability of existing plantCapacityModifications to existing plant

ManningNew process operators Training for new processHow much, by whom

Engineering & maintenanceInstrumentationQC and PC supportLogistics and warehousing

Energy - steam, cooling waterUtilities - nitrogen, compressed airElectricity

Raw materials stocksWork in progressFinished goods

Cost of new technologyLicensingTraining and staff costs

BOX 16

Dynamism in chem devEverything may change throughout a projects lifecyclePartnersThe basis of relationships between partnersThe goals of the VO (what it is trying to do)The objectives of the partners (how they are going to do it)

The basis for change will probably not be understood in advanceThe implications of a missed objective or changed goal depends on the context of the running development process: this will not generally be known in advanceUnexpected disruptions might result in novel decisions

The GOLD demonstrator - Process Development Case StudyBased on a real, current chem dev project not researchMultiple partnersDistributed managementConversion of a batch process to a continuous process

Current project task analysis

Task analysis: disturbances

Highly dynamic project

Continuous Process Flowsheet

Tight integrationOrganisations must be able to share resources (IT connectivity) in a flexible way (loose coupling)

They must be able to control access to these resources in a manageable way

They must be able to specify the nature of their relationships with their partners what will be done, how it will be coordinated

They must be able to make events visible to partners to maximise the efficiency of cooperation, collaboration and coordination

Contradictory requirementsVOs must be highly dynamicEvery part of a VO may change during its operation:StructureProcessCost of adoption must be minimalMinimal requirement to adopt new technologies, systems etc.No requirement to change processes or business modelsHigh degree of integration between partnersThese requirements seem contradictory and every VO will have a different emphasis on eachGOLD provides infrastructure supporting the formation and operation of VOsMiddleware

REACH Legislation Imposing VOsRegistration of substances 1 tonne/yr Evaluation of substancesAuthorisation for substances of high concernRegistrantsManufacture of substances, Import of raw materials and preparations

Forming REACH consortiaNeed to cooperate, coordinate, collaborate to complete registrationSaving on registration feesManaging the registration process

Consortia receive higher priority in registrationTime to market

Large overhead - 150,000 must be minimised

Restrictions on import/exportNeed for communication along the supply chain

Thirty thousand substances to be registeredThe GOLD project is developing a software (middleware) infrastructure supporting the rapid formation and agile management of consortia (virtual organisations)Security; Trust; Coordination; Dynamism; Information management

The infrastructure can minimise the overhead of forming and managing consortiaThis will help make REACH workable

Demonstrator II the construction industryLarge construction project in Northern EnglandParent company based in ItalyLocal administration in London

Build in 3 sections, by 3 separate organisations entirely imported labour (VOs)Huge organisational problems winter conditions, materials supply chain, lodgings, surveying etc Local resentment basis of trust?

Intended benefitsTo be able to create, control and lead a Collaborative ProjectAll services provided to link together international partners in a secure wayestablish an organised procedure for doing the work hence reduce the riskVO owner sets the access rightsAgile response to unexpected changeswill allow users to quickly organise new R&D capabilities, bringing together partners both inside and outside the organisation adapt to short-term or suddenly arising problems or opportunitiesAudit and historyAssurance through continuous performance monitoringAuditing for legal and financial requirements is valuable in building trust between partners. Histories of the venture provide the basis for learning and better operation of future ventures and possibly for 'reputation records' of partners.

This is a true comparison of making the same material.The first company used conventional methods. It took 3 yearsThe virtual company using virtual development did it in 1 year. The slide speaks for itselfWhen a VO is created everything will change in it, you will not know in advance what that change will be.Also this is not necessarily a bad thing advantages may arise. This is how chem dev is done. The previous slide was about the dynamism of the project plan. This is one aspect of a VO, everything can be dynamic, not just the project plan

Degree of integration may change with a fellow member

In order to work effectively together (in a VO) companies must be integrated together quite tightly, ie in a conventional relationships there is no tight integration, you send a paper request, they say yes and send you an invoice ie black box analogy, you do not know what goes on the other side. Need to know what goes on in the black box in order to be able to do something about it asap this is tight integration. Needed for time to market, also because chemists and engineers do not speak the same language.

a chemical process development case study as a source of requirements for the gold project

Documents

newcastle management

source of requirements