Coupling of conformational and ionization equilibria in linear poly(ethylenimine): a study based on the site binding/rotational isomeric state (SBRIS) model

2014 ◽  
Vol 16 (10) ◽  
pp. 4626 ◽  
Author(s):  
J. L. Garcés ◽  
S. Madurga ◽  
M. Borkovec
Keyword(s):  
Isomeric State ◽  
Rotational Isomeric State ◽  
Linear Poly ◽  
Ionization Equilibria ◽  
Site Binding

scholarly journals Application of Rotational Isomeric State Theory to Ionic Polymer Stiffness Predictions

2005 ◽  
Vol 20 (9) ◽  
pp. 2443-2455 ◽  
Author(s):  
Lisa Mauck Weiland ◽  
Emily K. Lada ◽  
Ralph C. Smith ◽  
Donald J. Leo
Keyword(s):  
Isomeric State ◽  
Mechanical Response ◽  
Physical Structure ◽  
State Theory ◽  
Chain Conformation ◽  
Ionic Polymer ◽  
Polymer Morphology ◽  
Rotational Isomeric State ◽  
Material Stiffness ◽  
Chain Lengths

Presently, rotational isomeric state (RIS) theory directly addresses polymer chain conformation as it relates to mechanical response trends. The primary goal of this work is to explore the adaptation of this methodology to the prediction of material stiffness. This multiscale modeling approach relies on ionomer chain conformation and polymer morphology and thus has potential as both a predictive modeling tool and a synthesis guide. The Mark–Curro Monte Carlo methodology is applied to generate a statistically valid number of end-to-end chain lengths via RIS theory for four solvated Nafion® cases. For each case, a probability density function for chain length is estimated using various statistical techniques, including the classically applied cubic spline approach. It is found that the stiffness prediction is sensitive to the fitting strategy. The significance of various fitting strategies, as they relate to the physical structure of the polymer, are explored so that a method suitable for stiffness prediction may be identified.

Sign in / Sign up

Export Citation Format

Share Document