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Details of Grant 

EPSRC Reference: GR/M67230/01
Title: THE MOLECULAR BASIS OF ENANTIOMERIC DISCRIMINATION: PREDICTIVE OPTIMISATION OF CHIRAL HPLC
Principal Investigator: Rodger, Professor PM
Other Investigators:
Clark, Dr A Clark, Dr A Rodger, Professor A
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: University of Warwick
Scheme: Standard Research (Pre-FEC)
Starts: 07 February 2000 Ends: 06 February 2002 Value (£): 102,170
EPSRC Research Topic Classifications:
Analytical Science
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
This proposal is for a combined computer simulation and experimental study to develop new tools for designing and optimising chiral HPLC. A major result will be to demonstrate that it is now feasible to perform realistic molecular simulations (MS) of HPLC, so that MS can be used to facilitate designing new phases and optimising HPLC. As a case study we will characterise a new range of chiral stationary phases based on linked dimeric carbohydrates (LDCs); these are designed as analogues of commercial amylose and cellulose phases. Some LDC phases show substantial resolving power for racemic chiral analytes. They also show a potentially very important correlation with circular dichroism (CD) spectroscopy: CD signals for dissolved LCDs correlate strongly with chiral resolution on the stationary phase. If proven to be reliable, this correlation will greatly facilitate the design and optimisation of chiral HPLC. We propose an extensive series of molecular simulations, supported by spectroscopic and analytical experiments, that will: 1) characterise the 3-D microstructure of the new LDC stationary phases; 2) identify any molecular mechanism for the CD/HPLC correlation; and3) calculate quantities of fundamental importance to HPLC, including partition coefficients, residence times, and diffusion coefficients.
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Summary
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Further Information:  
Organisation Website: http://www.warwick.ac.uk