how crystals are made and why this really matters mike zaworotko bernal professor of crystal...
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How crystals are made and why this really matters Mike Zaworotko
Bernal Professor of Crystal Engineering & SFI Research ProfessorUniversity of Limerick
23rd February 2015 1st Brasil-Ireland Science Week
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Addressing human disease and environmental sustainability trump all else.
The “right chemistry” is at the heart of both matters.
Individual research groups and individual countries cannot solve the big problems alone – we are all “wearing the green”.
Being “competitive” is not enough – the rewards do not go to the runners-up.
Some immediate low cost, low risk but high reward opportunities are crystal clear.
My 2 cents worth
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The vast majority of substances form one or more crystalline solids that exhibit a regular repeating array of molecules that extends in 3D.
This brings purity, consistency and easy processing.
solution supersaturated solution crystalThe Basics: Compounds form Crystals
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First some ancient history – 2000+ years agoPasteur’s spontaneous resolution
experiment in 1848 started the field of stereochemistry
The original “crystal”, named after the Greek word κρύσταλλος (krystallos) meaning clear ice
(thought at time to be a hard version of ice)
D- and L- quartz: chiral crystals
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Max von Laue discovered x-ray
diffraction (CuSO4, ZnS) in 1912: Nobel Prize for Physics in
1914
W.L. Bragg and W.H. Bragg, 1912: Nobel Prize
for Physics in 1915
J. WatsonF. Crick
R. FranklinD. Hodgkin
M. Perutz
More recently: the dawn of modern scienceThe discovery of x-ray diffraction?
J.D. BernalK. Lonsdale
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John D. Bernal, 1901-1971Born Nenagh, Co. Tipperary, IrelandStudent of W.H. BraggStalin Peace Prize, 1953Determined structure of graphite, 1924Two students won Nobel Prizes(Hodgkin, Perutz), Crick was a Perutz studentCredited with idea of first database (CSD, 1950’s)Recognized CO2 and climate change (1950’s)
J.D. BernalProc. Royal Soc., 1924, 749-773.
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“One of the continuing scandals in the physical sciences is that it remains in general impossible to predict the structure of even the simplest crystalline solids from a knowledge of their chemical composition”
John Maddox editorial, Nature, 1988, 335, 201.
But ... the situation in 1988Crystal engineering was an oxymoron
“… a large part of the scandal remains”Philip Ball editorial, Nature, 1996, 381, 648
“Whenever people agree with me I always feel I must be wrong” Oscar Wilde
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Why does design of crystalline materials matter?
ForceFaithFinesse
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Now for some geography: 11/2013-present
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40 million Euro over 6 years30 PIs30 post docs60 Ph.D. studentsHosted by University of Limerick7 other Irish institutions17 industry partners12 international partners
“Starship Enterprise”
Courtesy SSPCAnthony Maher
Bernal BuildingUniversity of Limerick
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Polymorph 1
Polymorph 2
A $30 billion patent
(Zantac®)
Form 2 is:• Novel• Not obvious• Has utility
Application 1: Pharmaceutical Materials
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Medicinal Chemistry
Molecules
le
MedicinesDrug Product
APIActive Pharmaceutical
IngredientExcipients
Drug Substance(s)
Materials
Pre-formulation
Early Drug Discovery and Development3 stages: Molecules to Materials to Medicines
FormulationObjective
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Instituto de Fisica de Sao
Carlos,Universidade de
Sao Paulo
Universidade Federal do Ceara
Alejandro Ayala, Beatriz Bezerra, Renato Carneiro, Javier Ellena, Pierre Fechine, Alcemira Oliveira
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A Catch-22Why has the pharmaceutical
industry failed to address neglected diseases?
Financial incentives for the developed world
• Need high prices to cover development + provide profits
• Patent protection needed• Patient reimbursement
schemes needed
Financial incentives for the developing world
• High prices cannot be sustained
• Patent protection not enforced or discouraged
• Little or no reimbursement
See poster 7 for more details
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15
• Desiccants
• Catalysts/Catalyst Supports
• Molecular Sieving
• Separation or Storage of Gases
• Purification of Liquids
• Drug Delivery
• Pollution Control
• Sensors
• Respiratory Protection
Application 2: Porous Materials
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Industry uses around 1/3 of world energy production
Commodity purification uses >10% of world energy
Distillation alone uses >5% of world energy production
Porous sorbents also used in heat pumps
Why should we care?
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WebofScience® search on “coordination polymers”
Publications, citations on coordination polymers
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The main reason for the inflection point?
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The most cited chemists in India both work in solid state chemistry:C.N.R. Rao (h-index = 110, about 40 chemists >100)G.R. Desiraju (h-index = 70)
India is also in on the act
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Energy-related applications of CO2 capture
Natural gas (most abundant)
CO2 is an impurity in natural gas and NG storage
is a challenge
CO2 is a bye-product of coal combustion
Published November 2012
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Relationship between cost of CO2 capture, CO2 selectivity, and working CO2 capacity for solid sorbents
Merel, J., Clausse, M. & Meunier, F. Ind. Eng. Chem. Res. 47, 209-215 (2008)
Selectivity is a critical parameter for CO2 capture
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mmo-2: 298K single component isotherms + selectivity
mmo-2 11 cm3/g at 0.39 mbar45 cm3/g at 0.15 bar
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Overall goal: task specific materials by design
ForceFaithFinesseThink Globally
Think Teamwork
The Right Chemistry
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Thank you