Understanding the interactions between dye molecules and cellulose

ORGN 126

WH. Hindy Mok, whm26@cam.ac.uk, Unilever Centre for Molecular Science Informatics, University of Cambridge, Department of Chemistry, Lensfield Road, CB2 1EW, Cambridge, United Kingdom, Jonathan M. Goodman, J.M.Goodman@ch.cam.ac.uk, Unilever Centre for Molecular Science Informatics, Cambridge University, Department of Chemistry, Lensfield Road, Cambridge, CB2 1EW, United Kingdom, and Jerry Winter, Unilever HPC, R&D Port Sunlight, CH63 3JW, Wirral, United Kingdom.
The dyeing of cellulose, such as cotton fibres, is a widely-used process dating back thousands of years. However, the exact molecular interaction between dye molecules and cellulose is not well understood. In our efforts to identify key variables in selectivity, we have used a molecular mechanics model (AMBER* force field, GB/SA continuum solvent model) and a genetic algorithm to thoroughly explore the conformational space of dye molecules interacting with crystalline cellulose surfaces and a model amorphous cellulose surface. We compare the specific interactions between cellulose and three classes of dye molecules to better understand the difference in properties.

 

Physical Organic Chemistry, Combinatorial and Process Chemistry, New Reactions and Methodology, Peptides, Proteins and Amino Acids
8:00 PM-10:00 PM, Sunday, April 6, 2008 Morial Convention Center -- Hall A, Poster

Sci-Mix
8:00 PM-10:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Sci-Mix

Division of Organic Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008