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Details of Grant 

EPSRC Reference: GR/R45734/01
Title: Atomistic Modelling of Charged Oxide Surfaces in contact with Aqueous Solution
Principal Investigator: Parker, Professor SC
Other Investigators:
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of Bath
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2002 Ends: 30 September 2005 Value (£): 151,694
EPSRC Research Topic Classifications:
Surfaces & Interfaces
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors Chemicals
Related Grants:
Panel History:
Panel DatePanel NameOutcome
27 Jun 2001 Chemistry single panel June Deferred
Summary on Grant Application Form
This project aims to develop and apply computer modelling to the oxide - water interface to investigate and extend atomistic simulation methods s they can aid in the understanding of the structure, composition and transport at the oxide surface and in the near surface regions. Important ques that will be considered include: How is the oxide surface structure and composition modified by the solvent, in this case water? What is the effea the solvent on defect formation particularly charged defects? To what extent does varying the ionic strength near the interface influence surface st and how dependent is this on which ions are present in solution. How do the charged defects effect complex formation in solution? Is transport an. diffusion of species in the near-interface region modified by the details of the surface structure?Success will be achieved by combining program develop and electronic calculations to generate code and models capable of simulating this interf the atomistic level.
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Organisation Website: http://www.bath.ac.uk