Molecular modeling of dendrimer/squalane interactions

CHED 716

John L. Lyons, jllyons@wisc.edu1, Karthikeyan Pasupathy, ppasupa@clemson.edu2, Pu-Chun Ke, pcke11@clemson.edu2, and Monica H. Lamm, mhlamm@iastate.edu3. (1) Department of Materials Science, University of Wisconsin-Madison, 1509 Engineering Drive, Madison, WI 53706, (2) Department of Physics and Astronomy, Clemson University, 205 Kinard Lab, Clemson University, Clemson, SC 29634, (3) Department of Chemical and Biological Engineering, Iowa State University, 2114 Sweeney Hall, Ames, IA 50011
Hyperbranched polymers have shown the ability to prevent the formation of gas hydrates. Molecular dynamics simulations of dendrimers, a class of hyperbranched polymer, interacting with squalane, a hydrocarbon, are conducted to investigate how the two molecules interact. Protonation levels of the dendrimer (poly(amidoamine)) are altered to investigate the properties of the system as a function of pH. We show that the degree of dendrimer/squalane interaction is reduced as the pH is lowered. These results are confirmed by our experimental measurements of dendrimer/squalane binding using single-molecule total-internal-reflection fluorescence microscopy. We also investigate the maximum number of squalane with which the dendrimer can interact, and find that as many as ten squalane can directly interact with a single generation three dendrimer.
 

Undergraduate Research Poster Session: Polymer Chemistry
11:00 AM-1:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster

Division of Chemical Education

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