Collapse dynamics of a polymer chain: Theory and simulation
Max-Planck-Institute for Polymer Research P.O. Box 3148,
D-55021 Mainz, Germany
2 Department of Physics, University of Florida P.O. Box 118440, Gainesville, FLA, 32611-8440, USA
Accepted: 7 May 2002
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 monomers. These segments are statistical quantities representing cylinders of length and diameter 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.
PACS: 61.25.Hq – Macromolecular and polymer solutions; polymer melts; swelling / 64.60.Ak – Renormalization-group, fractal, and percolation studies of phase transitions / 83.10.Rs – Computer simulation of molecular and particle dynamics
© EDP Sciences, 2002