Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
4953071 | Journal of Molecular Graphics and Modelling | 2017 | 34 Pages |
Abstract
Using explicit atomistic molecular dynamics simulations it is shown that self-association of PEA chains in water occurs in dilute solution in the charge density range 0 < f < 0.7, and beyond f = 0.7 the chains separate out, in agreement with experimental observations. Self-association is driven by inter-chain h-bonding interaction between COOH groups.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Praveenkumar Sappidi, Upendra Natarajan,