1. Allen Wright June 2006 1/30 UK e-Science All-Hands Meeting 2006 A Chemical Process Development Case Study as a source of requirements for the GOLD project Allen Wright Chemical Engineering Newcastle University

2. Allen Wright June 2006 2/30 UK e-Science All-Hands Meeting 2006 Project GOLD EPSRC e-Science Pilot Project Highly dynamic virtual organisations for the fine and performance chemicals industry Academic collaborators – Computing Science and Chemical Engineering, Newcastle – Management School, Lancaster 9 RAs Industrial participation: – SOCSA, NEPIC, Britest, CPAC Insight Faraday Partnership – One North East (CPI)

3. Allen Wright June 2006 3/30 UK e-Science All-Hands Meeting 2006 The batch chemical industry

4. Allen Wright June 2006 4/30 UK e-Science All-Hands Meeting 2006

5. Allen Wright June 2006 5/30 UK e-Science All-Hands Meeting 2006 Speciality, 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 tonne Development consumes most of the R&D resource Time to market a critical driver Overview of the batch chemicals business

6. Allen Wright June 2006 6/30 UK e-Science All-Hands Meeting 2006

7. Allen Wright June 2006 7/30 UK e-Science All-Hands Meeting 2006

8. Allen Wright June 2006 8/30 UK e-Science All-Hands Meeting 2006

9. Allen Wright June 2006 9/30 UK e-Science All-Hands Meeting 2006 Key success factors in manufacturing speciality chemicals – Companies have traditionally relied on developing unique chemical expertise High barrier to new entrants Charge higher margins on specialities produced – Operate the most cost effective production plant Deters new competitors But, eventually competitors do catch-up! Overview of the speciality chemical business

10. Allen Wright June 2006 10/30 UK e-Science All-Hands Meeting 2006 Business intensification through new innovation Todays industry requires more than traditional chemical innovation Time compression – Commercialise innovations faster than competitors reduce the cost of product development use freed resources on other projects Effective information processing across full lifecycles – Managed 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 distribution – Create agile highly dynamic virtual organisations

11. Allen Wright June 2006 11/30 UK e-Science All-Hands Meeting 2006 Chemicals Virtual company(Teesside) Technical Group Eau de Chem Distillation Operation Business & Academic Consultants BatchCAD Consulting Simulation Software Contract Manufacturing Raw material sourcing Perfumery evaluation & Quality Control Product Marketing Consultant Europe Asia

12. Allen Wright June 2006 12/30 UK e-Science All-Hands Meeting 2006 Case study: the reality of virtual development A major product of IFF Aromachemical Sales – world market 1400 tonnes @ $50 per kg (1995) – $70 million per annum Patented four stage process 2 reaction 2 distillation Patent expired – Competitors develop me too products when patent expires

13. Allen Wright June 2006 13/30 UK e-Science All-Hands Meeting 2006 The reality of virtual process development Conventional development 2 years Project leader Chemists Chemical engineer 1 year Contractors Chemists Chemical engineer HSE + environmental 3 years $750k < 100 tonnes pa Virtual development 1 year Project leader Chemists BatchCAD consultant Contract manufacturers resources 1 year $60k 300 tonnes pa R&D Process development Time to market Costs Throughput 92% cost saving 2 years early Time to market

14. Allen Wright June 2006 14/30 UK e-Science All-Hands Meeting 2006 Virtual chemical development company Technical success: – Chemistry and Engineering in parallel – fast – effective – profitable But management difficulties

15. Allen Wright June 2006 15/30 UK e-Science All-Hands Meeting 2006 Limitations of the Virtual Company Scalability – A limit on the number and size of projects – Limited by complexity and information overload Dynamics – Limited ability to respond to changing requirements – Contract management very slow – Mistakes increase Control – Inability to manage and impart knowledge across multiple organisations – Little control over outsourced components

16. Allen Wright June 2006 16/30 UK e-Science All-Hands Meeting 2006 Process development: task analysis

17. Allen Wright June 2006 17/30 UK e-Science All-Hands Meeting 2006 Information Model Snapshot - development phase Integration of unit operations

18. Allen Wright June 2006 18/30 UK e-Science All-Hands Meeting 2006 Chem Dev Information Model

19. Allen Wright June 2006 19/30 UK e-Science All-Hands Meeting 2006 Dynamism in chem dev Everything may change throughout a projects lifecycle – Partners – The basis of relationships between partners – The 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 advance – The implications of a missed objective or changed goal depends on the context of the running development process: this will not generally be known in advance – Unexpected disruptions might result in novel decisions

20. Allen Wright June 2006 20/30 UK e-Science All-Hands Meeting 2006 The GOLD demonstrator - Process Development Case Study Based on a real, current chem dev project – not research Multiple partners Distributed management Conversion of a batch process to a continuous process

21. Allen Wright June 2006 21/30 UK e-Science All-Hands Meeting 2006 Current project task analysis 1 Reaction engineering investigations Separation trials 2 Modelling and Pilot plant design 3 Build and operate pilot plant 4 Design and build process plant

22. Allen Wright June 2006 22/30 UK e-Science All-Hands Meeting 2006 Task analysis: disturbances AlternativeNameDescription AConversion not feasible The process is not suitable for conversion to a continuous process, this may be due to a fundamental feature of the chemical reactions involved BMajor external event The supplier of a key raw material significantly increases the price due to local conditions (e.g. material obtained from a natural source) C Downstream processing problems The new operating conditions unexpectedly affect the downstream recovery of the catalyst. A new separation method must be found

23. Allen Wright June 2006 23/30 UK e-Science All-Hands Meeting 2006 Highly dynamic project

24. Allen Wright June 2006 24/30 UK e-Science All-Hands Meeting 2006 Continuous Process Flowsheet

25. Allen Wright June 2006 25/30 UK e-Science All-Hands Meeting 2006 Continuous Process Flowsheet

26. Allen Wright June 2006 26/30 UK e-Science All-Hands Meeting 2006 Chemical Engineering and Advanced Materials Eau de Chem Europe USA Asia Catalyst Separation Technology ??? Filtration Services Centrifuge

27. Allen Wright June 2006 27/30 UK e-Science All-Hands Meeting 2006 Tight integration Organisations 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

28. Allen Wright June 2006 28/30 UK e-Science All-Hands Meeting 2006 Contradictory requirements VOs must be highly dynamic – Every part of a VO may change during its operation: Structure Process Cost of adoption must be minimal – Minimal requirement to adopt new technologies, systems etc. – No requirement to change processes or business models High degree of integration between partners These requirements seem contradictory and every VO will have a different emphasis on each GOLD provides infrastructure supporting the formation and operation of VOs – Middleware

29. Allen Wright June 2006 29/30 UK e-Science All-Hands Meeting 2006 REACH Legislation – Imposing VOs Registration of substances 1 tonne/yr Evaluation of substances Authorisation for substances of high concern Registrants – Manufacture of substances, Import of raw materials and preparations Volume of substance (per manufacturer) Registration period (existing substances) 1,000 tonnes p.a. CMR or PBTs/vPvB > 100t p.a. 2007 - 2010 100 – 1,000 tonnes p.a.2010 - 2013 10 – 100 tonne p.a.2013 - 2018 1 tonne p.a.2013 - 2018

30. Allen Wright June 2006 30/30 UK e-Science All-Hands Meeting 2006 Forming REACH consortia Need to cooperate, coordinate, collaborate to complete registration Saving on registration fees Managing the registration process Consortia receive higher priority in registration – Time to market Large overhead - £150,000 must be minimised Restrictions on import/export Need for communication along the supply chain

31. Allen Wright June 2006 31/30 UK e-Science All-Hands Meeting 2006 Thirty thousand substances to be registered The 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 consortia – This will help make REACH workable

32. Allen Wright June 2006 32/30 UK e-Science All-Hands Meeting 2006 Demonstrator II – the construction industry Large construction project in Northern England Parent company based in Italy Local 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?

33. Allen Wright June 2006 33/30 UK e-Science All-Hands Meeting 2006 Intended benefits To be able to create, control and lead a Collaborative Project – All services provided to link together international partners in a secure way – establish an organised procedure for doing the work hence reduce the risk – VO owner sets the access rights Agile response to unexpected changes – will 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 opportunities Audit and history – Assurance through continuous performance monitoring – Auditing 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.