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Details of Grant 

EPSRC Reference: GR/N23837/01
Title: (ROPA) SIMULATION STUDIES OF CONFINED IONIC SYSTEMS
Principal Investigator: quirke, Professor N
Other Investigators:
Nicholson, Dr D
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: Imperial College London
Scheme: ROPA
Starts: 01 December 2000 Ends: 31 March 2002 Value (£): 59,373
EPSRC Research Topic Classifications:
Gas & Solution Phase Reactions
EPSRC Industrial Sector Classifications:
Related Grants:
Panel History:  
Summary on Grant Application Form
The ultimate goal of this project is to explore the possibilities of extending a non-equilibrium molecular dynamics (NEMD) method, developed in this laboratory, to the study of ion transport in confined aqueous solutions. A preliminary step is to establish a viable grand ensemble Monte Carlo simulation procedure for of ions in confined spaces, with explicitly modelled water molecules, since this is a necessary part of the NEMD technique. A by-product will be data on equilibrium partitioning (adsorption from solution). Equilibrium molecular dynamics simulations will also be made. No simulations of this type have been reported to our knowledge.
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Organisation Website: http://www.imperial.ac.uk