Create Polymer Configuaration with BoB

Summary

Create polymer configuration files using BoB v2.5 (Chinmay Das and Daniel Read). The configuration file created with this theory can then be analysed in the BoB LVE theory, in the LVE application of RepTate.

The original documentation of BoB can be found here: https://sourceforge.net/projects/bob-rheology/files/bob-rheology/bob2.3/bob2.3.pdf/download.

  • Parameters

    • M0 : Mass of a Monomer

    • Ne : Number of monomers in an entanglement length

    • Ratio : Ratio weight fraction occupied by component

    • Architecture : Polymer architecture type (e.g. Linear, Star, Comb, etc.)

    • Num. of polymer : Number of polymers to generate of the above architecture type

    • Num. generations : Number of generations (for Cayley architecture type only)

    • Distr. : Molecular weight distribution (e.g. Monodisperse, LogNormal, etc.)

    • Mw : Weight-average molecular weight

    • PDI : Polydispersity index (PDI \(=M_w/M_n\))

Publications related to BoB: [1] [2] [3].

References

[1]

Chinmay Das, Nathanael J. Inkson, Daniel J. Read, Mark a. Kelmanson, and Tom C. B. McLeish. Computational linear rheology of general branch-on-branch polymers. J. Rheol., 50(2):207–234, mar 2006. URL: http://sor.scitation.org/doi/10.1122/1.2167487, doi:10.1122/1.2167487.

[2]

Chinmay Das, Daniel J. Read, Mark A. Kelmanson, and Tom C. B. McLeish. Dynamic scaling in entangled mean-field gelation polymers. Phys. Rev. E, 74(1):011404, jul 2006. URL: https://link.aps.org/doi/10.1103/PhysRevE.74.011404, doi:10.1103/PhysRevE.74.011404.

[3]

Pierre Chambon, Christine M. Fernyhough, Kyuhyun Im, Taihyun Chang, Chinmay Das, John Embery, Tom C. B. McLeish, and Daniel J. Read. Synthesis, Temperature Gradient Interaction Chromatography, and Rheology of Entangled Styrene Comb Polymers. Macromolecules, 41(15):5869–5875, aug 2008. URL: http://pubs.acs.org/doi/abs/10.1021/ma800599m, doi:10.1021/ma800599m.