Is Water Structure Important?

Lead Research Organisation: Durham University
Department Name: Chemistry

Abstract

The structure of water and in the way it self-assembles and interacts with dissolved solutes and with hydrophobic surfaces continues to be highly topical. Science ranked the study of water among the top 10 breakthroughs in 2004. The formation and structure of solid state hydrates continues to be a topic of major interest to the pharmaceuticals industry. The problem of interpretation of water structure is complicated by its strong dependence on hydrogen atom positions. Hydrogen atoms cannot be located accurately using X-rays. A meaningful discussion of water structure in the solid state and of its interaction with organic solute species, biological or otherwise, must involve location of H atoms using neutron diffraction. The work must also be backed up by appropriate calculations and corresponding systematic database analysis as well as supporting techniques such as solid state NMR spectroscopy, TGA/DSC and vibrational spectroscopy. This project will amass a body of experimental neutron data on water molecules and clusters within crystals and determine the relative hydrogen bonding energies using calculations based on these experimental coordinates. The key question to answer is what effect does water have on itself and its surroundings and how do water-water interactions compete with water-solute (or, in the solid state, hydrate-host) interactions, particularly in 'large systems' in which many water molecules are present. The insights we will gain will help understand physical properties such as solubility, tendency to form hydrates and the tendency of organic comounds, particularly pharmaceuticals, to adopt more than one solid form.

Publications

10 25 50
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Davenport JR (2011) A simple chemical model for clathrate hydrate inhibition by polyvinylcaprolactam. in Chemical communications (Cambridge, England)

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Foster JA (2014) Blending gelators to tune gel structure and probe anion-induced disassembly. in Chemistry (Weinheim an der Bergstrasse, Germany)

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Fucke K (2013) Unexpected low-temperature behaviour of piroxicam monohydrate. in Chemphyschem : a European journal of chemical physics and physical chemistry

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Fucke K (2011) The structure of water in p-sulfonatocalix[4]arene. in Chemistry (Weinheim an der Bergstrasse, Germany)

 
Description Insights into the structure and energetics of crystalline hydrate formation.
Exploitation Route Hydrate formation in pharmaceutical solids
Sectors Chemicals,Pharmaceuticals and Medical Biotechnology

URL http://www.hydrateweb.org
 
Description Web resource on hydrate structure and properties
First Year Of Impact 2012
Sector Chemicals,Pharmaceuticals and Medical Biotechnology
 
Description Ashland Speciality Ingredients
Amount £44,806 (GBP)
Funding ID RF030333 
Organisation Ashland 
Department Ashland Speciality Ingredients
Sector Private
Country United States
Start 10/2011 
End 12/2014
 
Description Ashland Speciality Ingredients
Amount £44,806 (GBP)
Funding ID RF030333 
Organisation Ashland 
Department Ashland Speciality Ingredients
Sector Private
Country United States
Start 01/2011 
End 12/2014
 
Description Ashland Studentship
Amount £44,806 (GBP)
Organisation Ashland 
Department Ashland Speciality Ingredients
Sector Private
Country United States
Start 10/2013 
End 12/2016
 
Description EPSRC
Amount £18,716 (GBP)
Funding ID KTA to Durham University 
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2012 
End 09/2012
 
Description KTA
Amount £18,716 (GBP)
Organisation Engineering and Physical Sciences Research Council (EPSRC) 
Sector Academic/University
Country United Kingdom
Start 04/2012 
End 09/2012
 
Description Hydrate web resource 
Form Of Engagement Activity A magazine, newsletter or online publication
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Other academic audiences (collaborators, peers etc.)
Results and Impact A web resource / database covering all known pharmaceutical hydrates with a tutorial on their solid state chemistry for outreach to Industra, researchers and students interested in these materials.

Ongoing web traffic and enquiries on the topic
Year(s) Of Engagement Activity 2012,2013,2014
URL http://www.hydrateweb.org