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
June 2006
Allen Wright
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UK e-Science All-Hands Meeting 2006
Project GOLD
●
●
●
June 2006
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 RA’s
●
Industrial participation:
–
SOCSA, NEPIC, Britest, CPAC Insight Faraday Partnership
–
One North East (CPI)
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
The batch chemical industry
EU
UK
Specialty
28%
Specialty
24%
Basic
40%
Japan
Basic
41%
Pharms
27%
Specialty
27%
Pharms
29%
Ag-chem
5%
Basic
41%
Ag-chem
6%
Pharms
30%
Ag-chem
2%
European companies
US
Specialty
32%
Basic
37%
Pharms
26%
June 2006
Ag-chem
5%
Fragrance &
Cosmetics
8%
Detergents &
Soaps
5%
Others
15%
Pharmaceutical
23%
Agrochemicals
3%
Allen Wright
Organics
15%
Inorganics
5%
Fibres
Dyes
2%
3% Paint, Ink
6%
Plastics,
Rubber
13%
Fertilizers
2%
‹#›/30
UK e-Science All-Hands Meeting 2006
June 2006
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Overview of the batch chemicals business
●
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
Basic
Research
9%
Chemical R&D Funds
Applied
Researh
32%
Development
59%
June 2006
Allen Wright
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UK e-Science All-Hands Meeting 2006
June 2006
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
June 2006
Allen Wright
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UK e-Science All-Hands Meeting 2006
Overview of the speciality chemical business
●
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!
June 2006
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Business intensification through new innovation
Today’s industry requires more than traditional chemical innovation
●
Time compression
–
●
reduce the cost of product development
●
use freed resources on other projects
Managed information flow ensures the R&D function is fully integrated into
the business operation
Facilitate partnerships
–
–
June 2006
●
Effective information processing across full lifecycles
–
●
Commercialise innovations faster than competitors
Outsourced R&D labs, safety assessment, chemical analysis, data analysis,
pilot studies, manufacturing, marketing and distribution
Create agile highly dynamic virtual organisations
Allen Wright
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UK e-Science All-Hands Meeting 2006
Chemicals Virtual company (Teesside)
Business &
Academic
Consultants
Europe
BatchCAD
Consulting
Simulation Software
Asia
Eau de Chem
Contract
Manufacturing
Raw material
sourcing
June 2006
Product
Marketing
Technical
Group
Distillation
Operation
Allen Wright
Consultant
Perfumery
evaluation &
Quality Control
‹#›/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
–
June 2006
●
Competitors develop ‘me too’ products when patent expires
Allen Wright
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UK e-Science All-Hands Meeting 2006
The reality of virtual process development
Conventional development
R&D
2 years
Process development

1 year

1 year


Project leader
Chemists
BatchCAD consultant
Contractors
 Chemists
 Chemical engineer
 HSE + environmental
Contract manufacturer’s resources
Time to market
3 years
1 year
Costs
$750k
$60k
< 100 tonnes pa
300 tonnes pa
Throughput
June 2006
 Project leader
 Chemists
 Chemical engineer
Virtual development
Allen Wright
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UK e-Science All-Hands Meeting 2006
Virtual chemical development company
●
●
June 2006
Technical success:
–
Chemistry and Engineering in parallel
–
fast
–
effective
–
profitable
But management difficulties
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Limitations of the Virtual Company
●
●
●
June 2006
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
Allen Wright
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UK e-Science All-Hands Meeting 2006
Process development: task analysis
June 2006
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Information Model Snapshot - development phase
Integration of unit operations
Modifications to accommodate
downstream processing
BOX 10
PACKAGING
UNIT
OPERATION
UNIT
OPERATION
1
Stage
Analysis
1
2
Stage
Analysis
WAREHOUSING &
STORAGE
UNIT
OPERATION
n
MAKE OR BUY
ASSESSMENT
2
Stage
Analysis
Chemical Process Data
BOX 11
Engineering Process Data
BOX 12
Production Planning &
Throughput Analysis
BOX 13
Raw Material Costs
PAC 5
Processing Costs
PAC 6
Safety Evaluation
BOX 14
Environmental I. A.
BOX 5
Basic Operating Procedures
June 2006
CUSTOMER
SUPPLY
SPECIFICATION
n
FINAL
PRODUC
T
STORAGE LIFE
BOX 16
DISTRIBUTION
Physical form of
final product
prescribes
downstream
handling
TRANSPORTATION
INDIRECT
MANUFACTURING
COSTS
DIRECT
MANUFACTURING
COSTS
DISPOSAL OF OLD
STOCK
TOTAL
MANUFACTURING
COSTS
PAC 7
PAC 8
For Automated Plant: conversion
of Process to a Software Code
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Chem Dev Information Model
Processdevelopment phase
Use ofphysical proper tydossier
PH YSIC AL PRO PERT Y
D OSSI ER
HAZOP
I NING
L
M ATERI AL
SAF ETY DATA
SH EET
Safety information
Physical property dossier
CHEMICAL PURITY
SYNONYMS
PRELIMINA RY
MARK ETING
INFORMA TION
HUMAN SAFETY
ASSESSMENTS
COSHH
COSHH ASSESSMENT
ASSESSMEN T
CAS NU MBER
PRODUCT
SPECIFICATION
TARGET SALES
AS HYPR OTECH
DATABASE
PHYSICAL
PROPERTIES
PRICE
HU MAN HEALTH
HAZARD
ASSESSMENT
BOX 6
SAFETY
INFORMATION
GMP REQUIREMENTS ( EU)
BOX 4
ENVIRONMEN TAL
BOX 2
COMPETITORS
CAS NUMBER
EINECS REGISTRATION
PHYSICAL
PROPERTIES
CH IP CLASSIFIC ATION
BOX 6
PRODUCT LEGAL
REGISTRATION &
CLASSIFACTION
POSITION OF
PRODUCT IN ITS
LIFE CYCLE
TOXLINE
MEDL INE
OTH ER PR OD UCT
LEGAL REGISTRATION
NON S ‘ 93 COMPLIANCE (EU)
PLANT HAZARD
ASSESSMENT
THEMOCHEMICAL
HAZARD TESTING
PATENT REGISTRATION
BOX 1
ACAD EMIC
LITERATURE
REFERENCES
ESTIMATION
METHODS
CRYST
A L L IS AT ION
LEG ALP ROD UCT
RE GIS TRATI ON
CENT RIF UGE
T RANS
F ER PUMPS
GAS SCRUB
B ERS
I NE
R T GA
S BL
A NKET ING
ST EA
M/ W A
T ER I NL
ET S
SOL
I DS CHARGING
CH EMI CAL PRO CESS
DE VELOP MEN T
SELECT THE
DESIRABLE
PHYSIC AL
PROPERTIES
TO BE
REPORTED
PHYSICAL
PROPERTIE S
PLANT SAFETY
ASSESSMENTS
DATA BASE
NUMBER
ALL RISKS ASSESSMENT
PDC 2
HAZOP
CORR OSION H AZAR D
CHIP96 C LASSIFICATION ( EU)
HOL
D I NGVESSE
LS
F IL T RAT ION
CH IP 96
PR OCES SE NGI NEER IN G
DE SIG N
BO X17
SAFETY IN FORMATION
COLLATION
OTHER C OUNTRIES REGIS.
CURRENT USES
PRELIMINA RY
MANU FACTURING
INFORMA TION
Y PE
T
COST
HE
AD T
A NKS
X T RACT ION
E
HEAT EXCH
A NGERS
DATA
FR AGMENTS
(Various Sources)
BOX 6
MATERIAL SAFETY
DATA SH EET
TSCA REGISTRATION (USA)
DIS T I L AT ION
DRYING
MERC K INDEX
CUSTOMS & EXCISE
ENGIN EERING
R OCESS
P
DAT A
A SOCIA T ED
S
EL E
MENT S
VACUUMPUMPS
PHYSICAL PROPERTY
DOSSIER
EH 40 (OEL’s)
SAFETY
BOX 4
INFORMATION
GMP REQUIREMENTS ( FDA)
MAT ERIA L OF
CONST RUCT ION
HE
A T , COOL ,CHI L
PRESSURE RAT ING
UNIT
T PE
Y
TSCA REGISTRATION
SYNONYMS
BOX 5
PRE
S SURE
W O
RK UP V E S SE
L
HEAT EXCH
A NGERS
RTECS
BOX 1
LOCATION OF
MARKETS
PROJEC T
EVALUA TION
CO SH H
AS SES SMENT
THE RMA L
STA BILI TY DATA
BO X18
SAFETY
INFOR MATION
COLLATION
CH EMIC AL N AME
PHYSICAL PROPERTY
SPECIFICATION
BOX 3
CUSTOMERS
MARKET SIZE
OL UME CAPACIT Y
V
HE
X SURF
A CE
Y PE
T
RE
A CT OR
BOX 1
2
Preliminary manufacturing information
CHEMICAL NAME
Engineering process data
NEWO R EXIS T ING
HAZAN
FLASH POINT HAZAR D
SUPPLY
EXPLOSION HAZARD
TRANSPORT
ERGONOMIC DESIGN
BOX 18
Process research phase
Process research
Detailed analysis and evaluation
Development phase
Transition from research to development
Da ta c om pi l ed
o ve r ti m e to
b ui l d p roc e ss
d ev el o pm e nt
d os si e r
NO
PROCESS RES EARCH
(Initial E xperimental )
Ch emistry
wo rks?
Y ES
RAW MAT ERIAL
SELECT ION
UNIT
OP ERATI ON
CATALYST
QUENCH
ROUT E
ANA LYSER
WORKUP
P RE P ARA TIO N
REA CTI ON
S EP ARA TI ON /
WORK UP
REACT ION
MECHANISM
P URI FI CA TI ON
PROC ESS
RESEARCH
Exp e rim e nta l
PURIFICAT ION
DEFINE
SYNTHETIC
RO UTE
Ch em i stry
wo rks
SIMU LTANEOU S
PROC ESS
DEVELOPM ENT
ROUT E
ANA LYSER
OPERATING
CONDITI ONS:
RE ACTOR
PREPARATION
TEMPERATURE
PRESSURE
AGITATI ON
TIME
VOLUME
CLEA NING
Project launch
PROJECT
LAUNH
UNIT OPE RATION
PROCESS OUTLI NE
PROCESS
BOUNDARIES
MASS BALANCE
WA STE DISPOSA L
WORK UP
CHEMICALS
OPERATING
CONDITI ONS:
TEMPERATURE
PRESSURE
AGITATI ON
TIME
VOLUME
pH
LIQUI DS
SOLIDS
THERMO
CHEMIST RY
UNIT OPE RATION
PROCESS OUTLI NE
PROCESS
BOUNDARIES
MASS BALANCE
UNIT OPE RATION
PROCESS OUTLI NE
PROCESS
BOUNDARIES
MASS BALANCE
ANALYTICAL
MET HODS
ANALYSIS
OPERATING
CONDITI ONS:
OPERATING
CONDITI ONS:
TEMPERATURE
PRESSURE
AGITATI ON
TIME
VOLUME
SOLVENT
TEMPERATURE
PRESSURE
AGITATI ON
TIME
VOLUME
TOTAL COST
BO X 9
ST OICHIO MET RY
REACT ION
ANALYSIS
Auto m ati c ISO 9 00 1
c om pl i an t rec ord a nd
a rch iv e o f ex p eri me n ts
MASS BALANCE
VOLUME
REQUIREMENTS
Process development phase
Operational analysis
Reaction Mechanism
React ion Ki net ic Data
Mass Balance
T hermo chem istry
Chemical Yield
Physical Properti es
Process Outline
COSHH
ROUTE
AN ALYSER
B ack of envelope
design
Selection process
PUR POSE
PLANT
REQ UIREMENT S
AND DESIGN
SCOPE
Exper ience a nd
kno wled ge
ORGANISATION
Best
synthetic
rou te
sel ected
TIME
COST
Lit erat ure and patent
search
Process research phase
DEMAND FOR
NEW
PRODUCTION
PERSONNEL
PAC 10
PAC 11
BOX 11
BOX 12
Product ion P lanning &
Throughput Analysis
BOX 13
Raw Materi al Cost s
PAC 5
Chemical Process Data
M ore da ta
re qu i red
Processing Costs
PAC 6
Engineering Process Data
Safety Evaluation
BOX 14
Environmental I . A .
BOX 5
BO X 1 0
Basic Operating Procedures
DIRE CT
MANUFA CTURING
COS TS
INDI RECT
MANUFA CTURING
COS TS
PAC 7
TOTAL
MANUFA CTURING
COS TS
OVERALL
AN ALYSIS
In house knowledge
S YNONY MS
2
ST RUCTURE
3
CA S NUMBER
4
RA W MAT ERI AL
S PECIF ICATION
5
QUANTI TY
RE QUI RE MENTS
6
PROCESS & INSTRUM ENTATION
DI AGRAM S
M6
Changes to
intermediates?
Change protecting
group?
Choice of Solvent?
PREPARE FLOW SHEET
CHEMICAL PURI TY
9
P HYS ICAL P ROP ERTY
S PECIF ICATION
10
VENDOR
INFORM ATION
DESI GN HEAT COOL CHILL SYSTEM
M6
S AFE TY
INFORM ATION
17
ENVI RONMENTAL
18
M5
LEGAL
RE GIST RA TION/
CLAS SIF ICATION
PRICE
12
AV AILA BILI TY
13
LE AD TI ME
14
RA W MAT ERI AL
S PECIF ICATION
15
CREATE OPERATI ONS SHEET /LIST
REGARDING EACH STAGE CONSIDER
FILLING, DRAINING, CLEANING TIMES
M6
Are the intermediates
available in bulk?
M1
Results fed into
route analyser to
refine model and to
suggest further
improvements
INI TIAL PLANT M4
LAYOUT
M
HAZO P
STUDY
Temperature
MARKETING
DOSSIER
Raw Material Costs
PROJECT
EXECUTIVE
REPORT
PRELI MINARY EQUIPM ENT
REQUIREM ENTS LIST
PLANT MODIFI CATIONS
REQUIRED
M5
M5
16
By-product s
produced?
NO
NEW
PLANT ?
M5
SYNONYMS
P2
Demand on
existing
manufacturing
equipment
NO
IGNORE
SECT ION
YES
Availability of existing plant
Capacity
Modifications to existing plant
P4
CHEMI CAL
PURITY
ISOLATE
&
I.D.
PHYSI CAL
PROPERTI ES
P6
QUANT ITY
GENERAT ED
P7
SAF ETY
INFO RM AT ION
LEG AL
REGISTRATI ON/
CLASSIFI CAT ION
RESALE
P12
RECYCLE
P13
POTENTI AL
BUYERS
P15
PRI CE
P16
Demand on
support services
Instrumentation
QC and PC support
Logistics and warehousing
BOX 16
M ETHOD OF
RET URN
P18
Can t he by-product
be used ?
NO
Energy - steam, cooling water
Utilities - nitrogen, compressed air
Electricity
Demand on
utility supply
YES
ST OICHIO MET RY P11
T O KEY REAGENT
New process operators
Training for new process
How much, by whom
Engineering & maintenance
USER
P17
SPECIFI CAT ION
P9
ENVI RONMENT AL P10
HAZARD
19
Manning
Demand for new
production
personnel
Phase changes
YES
SELECT
EXIST ING PLANT
P1
CAS NUMBER
BY PRODUCTS
Concentration
Resource demand assessment
Organic synthesis
CHEM ICA L NA ME
STRUCTURE
Pressure
M8
7
PA CK AGING
S PECIF ICATION
PAC 14
Change leaving
group?
Rate & Order of addition
of reagent & catalyst?
Agitation
COST
ESTIMAT E
PAC 13
Operating Procedures
Process research phase
Change salt?
Stoichiometry- ratio of
Reagents/Catalyst?
Are the raw materials
available in bulk?
11
CATALY ST
ST OICHI OMETRY
COSHH
ASSESSMENT S
PAC 12
FINAL MANUFACTURING
DOSSIER
Process Costs
Process Time
Customers i nformat ion
on process
V ENDOR LI ST
M9
NEW
TECHNOLOGY
Production Planning and
Throughput Analysis
PAC 8
For Automat ed P lant: conversion
of P rocess t o a Sof tware Code
ROUTE
ROUTE
ANALYSER
ANALYSER
pH
1
DEMAND
ON
UTILITY
SUPPLY
Selection of the Catalyst
Is the reaction
mechanism understood?
M1
Organic synthesis
CHEMICAL NA ME
DEMAND ON
SUPPORT
SERVICES
Selection of Reagents
SCALE UP CONSI DERING T HERM AL
SAFETY, YI ELD AND BAT CH TIM E
PERF ORM MASS & ENERG Y BALANCES
RA W MAT ERI AL
SELECTION
Retrosynt hesis
analysis
DEMANDS ON
EXISTING
MANUFACTURING
EQUIPMENT
Chemical Process Data
Preliminary check
PROCESS
DEVELOPMENT
Optimise Yield &
Process Costs
Has the reaction gone to
completion?
What and how are the
by-products formed?
NUMBER O F PROCESS ST EPS
P EOP LE
Research chem ist s
A nalyt ical chem ist s
P rocess engineers
Chemi cal engineers
P roducti on staf f
S upply chain staf f
S afet y off icer
E nvironm ental off icer
Marketi ng
QUALITY
MANUFACTURING
PROCESS
Environmental I. A.
PROCESS
DEVELOPMENT
Preliminary
Check
FROM PROCESS RESEARCH
Re view mee ti ng
B rai nst orm ing
BOX 16
DISTRIBUTION
DISPOSA L OF OLD
STOCK
Safety Evaluation
Kno wn pla nt
li mitations
Synthetic rou te
op ti ons
n
PROCESS YIELD
R OUTE ANALYSIS
Preliminary engineering
TOTAL COST
Project
objectives
UNIT
OPERATION
DEFINITIO N
2
TRANSP ORTATI ON
Engineering Process Dat a
PR ELIMINARY EN GINEERIN G
OPERATIONAL ANALYSIS
Exa m in e
a lt e rna ti ve rou tes
o rr ea ss ig n
p roj e ct tea m
STORA GE LIFE
Physical f orm of final
product prescribes
downstream handl ing
S tag e
Anal ysis
BOX 16
WARE HOUS ING &
STORA GE
FI NAL
P RO DUCT
n
M AKE OR BUY
ASSESSMENT
S tag e
Anal ysis
1
Re j ec t p ro je ct
UNIT OPE RATION
PROCESS OUTLI NE
PROCESS
BOUNDARIES
MASS BALANCE
PREPARATION
PRECHARGING
PREMIXI NG OF
RE AGENTS
UNIT
OP ERATI ON
2
S tag e
Anal ysis
REACT ION
KINETICS
RA W MA TE RIA LS :
UNIT
OP ERATI ON
1
SOLVENT
BY PRODUCT
I.D.
Resource demand assessment
PACKAGI NG
REAGENTS
PRODUCT
SPECIFICAT ION
ROUTE
ROUTE
ANALYSER
AN
ALYSER
P RE LIM INA RY
S TAG E DEFI NIT ION
Consolidated analysis
CUSTOMER
SUPPLY
SPE CI FICA TION
Modi fications to accommodat e
downstream processing
BOX 10
M ore da ta re q ui re d
REA CTI ON S CHEM E
COSHH
Pro je ct te am rev ie w to
d ete rmi n e e co n om ic
v ia bi l i ty of p roc es s
ROUTE
ROUT E
AN
ALYSER
ANALYSER
PROCESS RESEARCH
Organic Synthesis
PRELIMINARY
PROCESS DES IGN
Integration of unit operations
DI SPOSAL
REQUIREMENTS
P14
COST
P19
Raw materials stocks
Work in progress
Finished goods
Working capital
requirements
Process development phase
8
Definition of boundary conditions
Cost of new technology
NEW
TECHNOLOGY
Process research phase
PROCESS
DEVELOPMENT
Define Boundary
Conditions
Competitors
Organic synthesis
Solvent
COM P
AN YNAME
LOCATIO N
CHEMICAL NAME
1
SYNONYMS
2
STR UCTURE
3
CAS NUMBER
PRODUCT
SPECIFICATION
5
PACKAGING
SPECIFICATION
16
SAFETY
INFORMATION
CHEMICAL PURITY
9
PHYSICAL PROPERTY
SPECIFICATION
10
PRE LIM IN ARY
MA RKE TING
I NFOR MATI ON
P RODUCT S PEC
Effect of higher/lower Temperatures
Effect of hi gher/lower Pressure
Effect of higher/lower pH
SIZE OFCOM PANY
SALESVOLUM E
MARKET SHARE
CUSTOMER BASE
BOX 11
DEFINE
CRITICAL
PARAMETERS
P HY SI CA L PROPE RT Y
DOSSI ER
B Y-PRODUCT DAT A
CHEMI CA L PROCESS
DAT A
Effect of varying agitation
COMPANY SIZE
LOCATION
PATENT
REFERENCE
NUMBER
CURRENT
SUPPLIERS SHARE
CORROS ION DAT A
ANALY TICAL METHODS
DOSSI ER
STA BI LI TY STUDIES
CRITI CA L PA RA MET ERS
PRODUCTI ON
CAPACI T
Y
ANNUAL USAGE
THERMO-CHE MIS TRY DAT A
PRELIMINAR Y
MARKETING
INFORMATION
CUSTOMERS
BOX 3
USE OF PRODUCT
INFORMATION
CUSTOMER
PRODUCT
SPECIFICATION
BOUNDARY CONDITI ONS
CONT INGENCY P LANS
CLEA NING PROCEDURES
June 2006
COMPANY NAME
Y IELD DAT A
M ASS B ALANCE
V OLUME ANA LY SI S
Effect o f exten ded proce ssin g time
L17
LEGAL
REGISTRATION/ L19
CLASSIFICATION
Customers and market locations
RAW MATE RI AL
REQUIREME NT S
Ch anges to order of addi tio n of
reagents or catal yst?
COM PETI
BOX TO
2 RS
ENVIRONMENTAL L18
CO NTINGENCY
PLANS
Cata lyst
Chan ges to ra te of add iti on o f reagent
or cata lyst, too fast too slow?
PRIC E
PRODUCT
SPECIFI CATION
TEC
NOLO
UH
SED
INGY
MANUFACTUR E
PATENTSI NUSE
Licensing
Training and staff costs
Chemical process data
Reagen ts
PR
OEN
DUAM
CTE
TR
AD
PRODUCT
CATALOGUE
NUMBER
4
RAW MATER IAL
SPECIFICATION
Changes to Stoi ch iometry
Overcharging/Underchargi ng
Process development phase
Allen Wright
SUPPLY CHAIN
PREFERENCE
CUSTOMER
ANALYSIS
‹#›/30
UK e-Science All-Hands Meeting 2006
Dynamism in chem dev
●
●
June 2006
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
Allen Wright
‹#›/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
June 2006
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Current project task analysis
1
Reaction engineering
investigations
Separation trials
June 2006
Allen Wright
2
Modelling and Pilot
plant design
3
Build and operate pilot
plant
4
Design and build
process plant
‹#›/30
UK e-Science All-Hands Meeting 2006
Task analysis: disturbances
Alternative
A
B
C
June 2006
Name
Conversion not feasible
Major external event
Downstream processing
problems
Description
The process is not suitable for conversion
to a continuous process, this may be
due to a fundamental feature of the
chemical reactions involved
The supplier of a key raw material
significantly increases the price due to
local conditions (e.g. material obtained
from a natural source)
The new operating conditions
unexpectedly affect the downstream
recovery of the catalyst. A new
separation method must be found
Allen Wright
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UK e-Science All-Hands Meeting 2006
Highly dynamic project
June 2006
Allen Wright
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UK e-Science All-Hands Meeting 2006
Continuous Process Flowsheet
June 2006
Allen Wright
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UK e-Science All-Hands Meeting 2006
Continuous Process Flowsheet
June 2006
Allen Wright
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UK e-Science All-Hands Meeting 2006
Eau de Chem
Europe
Filtration
Services
Centrifuge
Catalyst
Separation
Technology
???
USA
Asia
Chemical Engineering
and Advanced Materials
June 2006
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Tight integration
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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
–
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June 2006
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
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Contradictory requirements
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VOs must be highly dynamic
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Structure
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Process
Cost of adoption must be minimal
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Minimal requirement to adopt new technologies, systems etc.
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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
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June 2006
Every part of a VO may change during its operation:
Middleware
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
REACH Legislation – Imposing VO’s
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Registration of substances ≥ 1 tonne/yr
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Evaluation of substances
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Authorisation for substances of high concern
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Registrants
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Manufacture of substances, Import of raw materials and preparations
Volume of substance
(per manufacturer)
June 2006
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
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Forming REACH consortia
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Need to cooperate, coordinate, collaborate to complete
registration
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Saving on registration fees
Managing the registration process
Consortia receive higher priority in registration
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Time to market
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Large overhead - £150,000 must be minimised
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Restrictions on import/export
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June 2006
Need for communication along the supply chain
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Thirty thousand substances to be registered
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The GOLD project is developing a software
(middleware) infrastructure supporting the rapid
formation and agile management of consortia (virtual
organisations)
–
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The infrastructure can minimise the overhead of
forming and managing consortia
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June 2006
Security; Trust; Coordination; Dynamism; Information
management
This will help make REACH workable
Allen Wright
‹#›/30
UK e-Science All-Hands Meeting 2006
Demonstrator II – the construction industry
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Large construction project in Northern England
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Parent company based in Italy
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Local administration in London
Build in 3 sections, by 3 separate organisations
entirely imported labour (VO’s)
Huge organisational problems – winter conditions,
materials supply chain, lodgings, surveying etc
Local resentment basis of trust?
June 2006
Allen Wright
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