Project Number: 6435-44000-076-02
Project Type: Specific Cooperative Agreement

Start Date: Sep 01, 2009
End Date: Jan 31, 2012

Objective:
Overall project objectives include: Collecting the best available information on the structures within the cotton fiber; Constructing fundamental models of these structures at different size scales; Providing additional fundamental models that have partial surfaces of hydrophobic molecules; and Monitoring moisture movement through the model structure during molecular dynamics simulations. Specific aspects of this work to be carried out at Tulane include development of coarse-grain (or another suitable approach) modeling of the cellulose in cotton fiber and the execution of molecular dynamics studies to show water movement in the model fiber. (Coarse-grain models group several atoms into a “super-atom” to save computer memory and allow greater speed for large systems.)

Approach:
The main feature of this effort will be to construct realistic coarse grain models that will incorporate specific features of cotton fibers that are likely to affect the movement of moisture and to carry out the molecular dynamics simulations that will depict the movement of moisture. Transport of moisture from one side to the other will also be of interest. Suitable computer software for molecular dynamics studies with either atomistic or coarse-grain modeling will be employed, along with specific models of water that are sufficiently realistic. Data will be collected that will permit moving graphics depictions of the water motions.