Conformational Properties of a Molecule Consisting of Three Branches Emanating from a Common Atom, Evaluated Using Rotational Isomeric State Theory

1976 ◽  
Vol 9 (1) ◽  
pp. 48-52 ◽  
Author(s):  
Wayne L. Mattice
Keyword(s):  
Isomeric State ◽  
State Theory ◽  
Rotational Isomeric State ◽  
Conformational Properties

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.

Thermoelastic Properties of Rubberlike Networks and Their Thermodynamic and Molecular Interpretation

1973 ◽  
Vol 46 (3) ◽  
pp. 593-618 ◽  
Author(s):  
J. E. Mark
Keyword(s):  
Isomeric State ◽  
State Theory ◽  
Thermoelastic Properties ◽  
Chain Molecules ◽  
Rotational Isomeric State ◽  
Theoretical Investigations ◽  
Molecular Interpretation ◽  
Molecular Aspects ◽  
Insight Into ◽  
Conformational Energies

Abstract Thermoelastic measurements and their interpretation by means of rotational isomeric state theory provide a great deal of insight into both thermodynamic and molecular aspects of rubberlike elasticity. Furthermore, conformational energies obtained in part from thermoelastic studies can in turn be used in the interpretation and even prediction of a variety of configurationally dependent properties of chain molecules, as is shown in many of the theoretical investigations cited in Sections IV and VII of this review.

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