46933-AC7
Computational Investigation of New Separation Schemes for Branched Polymers
From August 2007 till now, two graduate students, and one undergraduate student have been engaged in the simulation studies supported within the scope of the project. Their names are given in the participants section (none of them received financial support directly from this PRF grant).
The major research achievements during the past year can be divided to three sections:
1) Examined the star polymer elution at the critical condition of liquid chromatography. The major finding of this research topic is presented in the journal publication, Macromolecules 2008, 41, 3375. The experimental part of the work was done by Prof. Taihyun Chang in
2) Examined the interaction of heteropolymers with the heterogeneous surfaces. This line of simulation began before this award. In the first paper (Macromolecules 2007, 40, 3498), we examined the critical adsorption point (CAP) of a heteropolymer in contact with a homogeneous surface. We obtained the dependence of the CAP on the percent of interacting sites. The second paper (Macromolecules 2008, 41, 4929) examined the selective adsorption of heteropolymer by heterogeneous surfaces. We examined the conditions at which selectivity can be optimized and investigated the underline conditions where the selectivity may be achieved.
3) The third line of simulation activities is to examine the transport controlled separation of polymers. Transport controlled separation of branched polymers is an untapped new area. We hope that our simulation work will lead the experimental development. In the first paper along this line (J. Chromatography A, 2008), we reported the simulation that examined hydrodynamic chromatography. We found that chain-stretching is a significant source that can lead to deviation from the simple analytical theory. Also we found interesting results about Taylor-dispersion of solutes like flexible polymer chains.
The future plans include a) examine the separation of statistical copolymers and compare our simulation results with the experimental data provided by our investigators; b) simulate transport of star polymers through nanoscale pores.
