Details of Grant 

EPSRC Reference:	GR/M94427/01
Title:	JREI: SIMULATION STUDIES OF PHYSICAL AND CHEMICAL PROPERTIES
Principal Investigator:	quirke, Professor N
Other Investigators:	Nicholson, Dr D Jackson, Professor G Gale, Dr J Pantelides, Professor CC Grimes, Professor RW gould, Dr IR
Researcher Co-Investigators:
Project Partners:	Silicon Graphics International Corp SGI
Department:	Chemistry
Organisation:	Imperial College London
Scheme:	JREI
Starts:	19 July 2000	Ends:	18 July 2003	Value (£):	125,455
EPSRC Research Topic Classifications:	Chemical Structure
EPSRC Industrial Sector Classifications:	Manufacturing Chemicals Electronics Pharmaceuticals and Biotechnology No relevance to Underpinning Sectors
Related Grants:
Panel History:
Summary on Grant Application Form
Using the equipment requested in this bid we will create a working environment designed to ensure the delivery over a 3 year period of an ambitious yet technically sound research programme with the following overarching themes:- Breakthroughs in catalysis (bio-molecular and inorganic), colloid and materials chemistry by exploiting the ability of the new computer to simulate molecular assemblies at least an order of magnitude larger than presently possible by both classical and quantum methods. In our proposal we target the areas of structure and function of biomolecules, nano-porous materials science and technology (eg ab initio dynamics of chemical reactions in zeolites), colloid science and technology (eg ordering of nanoparticulates at fluid interfaces) and multiphase and multicomponent fluids (eg the relationship between molecular and bulk liquid crystal chirality).- Exploitation of modern molecular methods for Process Simulation. We aim to transform the generation and delivery of physical property data used in process simulation by exploiting new molecular based predictive methods and incorporating them in practical simulators. The aim is to have an unbroken line from (molecular) potential to product to process. We envisage an eventual strengthening of UK industry through better process simulation based on fundamental physics and chemistry.
Key Findings
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Potential use in non-academic contexts
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Further Information:
Organisation Website:	http://www.imperial.ac.uk