scholarly journals Conformational Anisotropy of n-Alkanes Dissolved in a Nematic Solvent: A Rotational Isomeric State Analysis of Proton–Proton Dipolar Coupling and Deuterium Quadrupolar Splitting Data

1991 ◽  
Vol 23 (2) ◽  
pp. 117-125 ◽  
Author(s):  
Yuji Sasanuma ◽  
Akihiro Abe
Keyword(s):  
Isomeric State ◽  
Dipolar Coupling ◽  
Quadrupolar Splitting ◽  
Proton Proton ◽  
Rotational Isomeric State ◽  
Nematic Solvent ◽  
State Analysis

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.

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