Multi-Scale Simulation of Hyperbranched Polymers

Polymers

Ricardo Rodríguez Schmidt²  José Ginés Hernández Cifre²  José Garc໚ de la Torre¹ 

[1] Departamento de Química Física, Facultad de Química, Universidad de Murcia, 30100 Murcia, Spain;

关键词: hyperbranched polymers;    intrinsic viscosity;    radius of gyration;    Monte Carlo;    multi-scale simulation;   

DOI  :  10.3390/polym7040610

来源: mdpi

【 摘 要 】

In a previous work, we described a multi-scale protocol for the simulation of the conformation and dynamics of macromolecules that was applied to dendrimer molecules proving its predictive capability by comparison with experimental data. That scheme is now employed in order to predict conformational properties (radius of gyration) and overall hydrodynamic properties (translational diffusion and intrinsic viscosity) of hyperbranched molecules in dilute solution. For that purpose, we use a very simple coarse-grained bead-and-spring model whose parameters are not adjusted against experimental properties but they are obtained from previous atomic-level (Langevin) simulations of small fragments of real hyperbranched polymers. In addition, we devise a method to generate structures with different degree of branching. The Monte Carlo simulation technique was used to generate the set conformations of the coarse-grained model. In spite of the difficulties of reproducing experimental data of highly polydisperse entities (in terms of both molecular weight and topology) without using adjustable parameters, the results of this paper show that the proposed methodology allows for qualitative predictions of the behavior of such complex systems and lead us to conclude that, after some improvement, acceptable quantitative predictions can be achieved.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.