Reversible association of telechelic molecules: an application of graph theory.
We develop a method for calculating the exact free energy of tree clusters formed from associating telechelic molecules. The method uses the concept of rooted trees from the graph theory to enumerate all topologically distinct trees having a maximum degree of branching; it recursively separates the trees into different classes based on their connectivity, thus enabling the exact summation of the trees weighted by their respective Boltzmann factors. We apply our method to studying the pregel properties in pure telechelic solutions and in mixed telechelic and single-associating-end polymer solutions. We highlight the effect of energetic tendency for branching in the former and the effect of competitive association in the latter.
Bohbot-Raviv
Yardena
Y
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA. yarden@math.iibr.gov.il
Snyder
Thomas M
TM
Wang
Zhen-Gang
ZG