English

Minimal energy packings of nearly flexible polymers

Soft Condensed Matter 2015-06-11 v2 Computational Physics

Abstract

We extend recent studies of the minimal energy packings of short flexible polymers with hard-core-like repulsions and short-range attractions to include bond-angle interactions with the aim of describing the collapsed conformations of `colloidal' polymers. We find that flexible tangent sticky-hard-sphere (t-SHS) packings provide a useful perturbative basis for analyzing polymer packings with nonzero bending stiffness only for {\it small} ratios of the stiffnesses for the bond-angle (kbk_b) and pair (kck_c) interactions, i.e. kbcrit/kc0.01k_b^{\rm crit}/k_c \lesssim 0.01 for N<10N<10 monomers, and the critical ratio decreases with NN. Below kbcritk_b^{crit}, angular interactions give rise to an exponential (in NN) increase in the number of distinct angular energies arising from the diversity of covalent backbone paths through t-SHS packings. As kbk_b increases above kbcritk_b^{crit}, the low-lying energy landscape changes dramatically as finite bending stiffness alters the structure of the polymer packings. This study lays the groundwork for exact-enumeration studies of the collapsed states of t-SHS-like models with larger bending stiffness.

Keywords

Cite

@article{arxiv.1210.3712,
  title  = {Minimal energy packings of nearly flexible polymers},
  author = {Robert S. Hoy and Jared Harwayne-Gidansky and Corey S. O'Hern},
  journal= {arXiv preprint arXiv:1210.3712},
  year   = {2015}
}

Comments

accepted for publication in J. Chem. Phys