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Collapse dynamics of a polymer chain: Theory and simulation

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Abrams,  C. F.
MPI for Polymer Research, Max Planck Society;

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Lee,  N. K.
MPI for Polymer Research, Max Planck Society;

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Obukhov,  S. P.
MPI for Polymer Research, Max Planck Society;

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Abrams, C. F., Lee, N. K., & Obukhov, S. P. (2002). Collapse dynamics of a polymer chain: Theory and simulation. Europhysics Letters, 59(3), 391-397.


Cite as: http://hdl.handle.net/11858/00-001M-0000-000F-6577-5
Abstract
We present a scaling theory describing the collapse of a homopolymer chain in poor solvent. At time t after the beginning of the collapse, the original Gaussian chain of length N is streamlined to form N/g segments of length R (t), each containing g similar to t monomers. These segments are statistical quantities representing cylinders of length Rsimilar tot(1/2) and diameter d similar to t(1/4), but structured out of stretched arrays of spherical globules. This prescription incorporates the capillary instability. We compare the time-dependent structure factor derived for our theory with that obtained from ultra-large-scale molecular-dynamics simulation with explicit solvent. This is the first time such a detailed comparison of theoretical and simulation predictions of collapsing chain structure has been attempted. The favorable agreement between the theoretical and computed structure factors supports the picture of the coarse-graining process during polymer collapse.