Multi-scale models for cross-linked sulfonated poly (1, 3-cyclohexadiene) polymer

Atomistic and coarse-grained (CG) models of cross-linked sulfonated Poly (1, 3-cyclohexadiene) (xsPCHD) were developed and implemented in Molecular Dynamics (MD) simulations of PCHD chains with different architectures. In the atomistic model, PCHD chains are cross linked by a sulfur–sulfur bond. Sul...

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Bibliographic Details
Published in:Polymer (Guilford) 2012-03, Vol.53 (7), p.1517-1528
Main Authors: Wang, Qifei, Keffer, David J., Deng, Suxiang, Mays, Jimmy
Format: Article
Language:English
Subjects:
Applied sciences
Coarse-grained
crosslinking
Exact sciences and technology
fuel cells
Molecular dynamics
Organic polymers
Physicochemistry of polymers
Poly (1, 3-cyclohexadiene)
polymers
probability distribution
Properties and characterization
Structure, morphology and analysis
sulfonic acid
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Summary:Atomistic and coarse-grained (CG) models of cross-linked sulfonated Poly (1, 3-cyclohexadiene) (xsPCHD) were developed and implemented in Molecular Dynamics (MD) simulations of PCHD chains with different architectures. In the atomistic model, PCHD chains are cross linked by a sulfur–sulfur bond. Sulfonic acid groups are evenly distributed along the chain. The architecture is specifically aimed for application as a proton exchange membrane used in fuel cells. An atomistic force field for this architecture was tested and applied in the atomistic MD simulation of xsPCHD for the first time. The atomistic simulations generate the density and cross-linker separation distribution. To further study the structural properties of longer chain systems, a CG model was proposed. The bonded structural probability distribution functions (PDFs) and non-bonded pair correlation function (PCF) of the CG beads were obtained from the atomistic simulation results. The bonded CG potentials are obtained by simple inversion of the corresponding PDFs. The CG non-bonded potential is parameterized to the PCF using the Iterative Boltzmann Inversion (IBI) method. The CGMD simulations of xsPCHD chains using potentials from above method satisfactorily reproduce the structural properties from atomistic MD simulation of the same system. The transferability of the CG potentials has been further tested through CGMD simulation of xsPCHD homopolymer with different architectures. [Display omitted]
ISSN:0032-3861
1873-2291
DOI:10.1016/j.polymer.2012.02.005