A Monte Carlo study of a tethered polymer chain in a uniform field

• Published in: Macromolecular theory and simulations Vol. 9; no. 8; pp. 516 - 522
• Main Authors: Avramova, Kati, Yamakov, V., Milchev, A.
• Format: Journal Article
• Language: English
• Published: Weinheim WILEY-VCH Verlag GmbH 01.11.2000; WILEY‐VCH Verlag GmbH; Wiley
• Subjects: Applied sciences; Chains (polymeric); Coiling; Computer simulation; Elongation; Exact sciences and technology; Mathematical models; Monte Carlo methods; Organic polymers; Physicochemistry of polymers; Properties and characterization; Segments; Solvents; Surface properties; Monte Carlo method; Liquid solid interface; Stress relaxation; Graft copolymers; Computer simulation; Flexible chain; Chain elongation; Theoretical study; Uniform flow; Conformation
• ISSN: 1022-1344; 1521-3919
• DOI: 10.1002/1521-3919(20001101)9:8<516::AID-MATS516>3.0.CO;2-A

We study the non‐uniform stretching and relaxation of a long flexible end‐anchored polymer chain of N monomers (32 ≤ N ≤ 1 024) in a uniform field B by means of an off‐lattice bead‐spring Monte Carlo model. Our simulational results for the case of a Rouse‐like polymer in the good solvent regime confirm the existence of “trumpet”‐ and “flower”‐type chain conformations, predicted recently by scaling analysis based on the notion of Pincus tensile blobs. The observed elongation of the chain and the critical fields, separating three different regimes of chain deformation, are found to obey the predicted scaling behavior. The segment density distribution matches that of a DNA molecule pulled from one end at constant velocity in a good solvent. As expected, the relaxation of the stretch to coil transition of the polymer of length N is determined by the typical Rouse time τ ∝ N2ν+1.