Topological Effects in Isolated Poly[n]catenanes: Molecular Dynamics Simulations and Rouse Mode Analysis
Posted on 2018-07-18 - 20:19
Poly[n]catenanes
are mechanically interlocked
polymers consisting of interlocking ring molecules. Over the years,
researchers have speculated that the permanent topological interactions
within the poly[n]catenane backbone could lead to
unique dynamical behaviors. To investigate these unusual polymers,
molecular dynamics simulations of isolated poly[n]catenanes have been conducted, along with a Rouse mode analysis.
Owing to the mechanical bonds within the molecule, the dynamics of
poly[n]catenanes at short length scales are significantly
slowed and the distribution of relaxation times is broadened; these
same behaviors have been observed in melts of linear polymers and
are associated with entanglement. Despite these entanglement-like
effects, at large length scales poly[n]catenanes
do not relax much slower than isolated linear polymers and are less
strongly impacted by increased segmental stiffness.
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Rauscher, Phillip
M.; Rowan, Stuart J.; J. de Pablo, Juan (2018). Topological Effects in Isolated Poly[n]catenanes: Molecular Dynamics Simulations and Rouse Mode Analysis. ACS Publications. Collection. https://doi.org/10.1021/acsmacrolett.8b00393
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AUTHORS (3)
PR
Phillip
M. Rauscher
SR
Stuart J. Rowan
JJ
Juan J. de Pablo