Theoretical strategy to provide atomistic models of comblike polymers: a generation algorithm combined with configurational bias Monte Carlo.
A computational strategy to model the amorphous phase of comblike polymers is presented. The strategy, denoted SuSi/CB (CB-configurational bias), combines the strength of an algorithm recently developed to generate reliable microstructures of dense amorphous polymers, which is based on a random search of energy minima, and configurational bias Monte Carlo method. The influence of different parameters used to define the characteristics of SuSi/CB on both the reliability of the generated structures and the computational effort has been examined in detail. Finally, we have modeled and characterized the supramolecular organization of poly(octadecyl acrylate) in the amorphous state.
Curco
David
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Department d'Enginyeria Química, Facultat de Química, Universitat de Barcelona, Marí i Franques 1, Barcelona E-08028, Spain. curco@angel.qui.ub.es
Alemán
Carlos
C