Connecting polymer collapse and the onset of jamming

Alex T. Grigas, Aliza Fisher, Mark D. Shattuck, and Corey S. O'Hern
Phys. Rev. E 109, 034406 – Published 18 March 2024

Abstract

Previous studies have shown that the interiors of proteins are densely packed, reaching packing fractions that are as large as those found for static packings of individual amino-acid-shaped particles. How can the interiors of proteins take on such high packing fractions given that amino acids are connected by peptide bonds and many amino acids are hydrophobic with attractive interactions? We investigate this question by comparing the structural and mechanical properties of collapsed attractive disk-shaped bead-spring polymers to those of three reference systems: static packings of repulsive disks, of attractive disks, and of repulsive disk-shaped bead-spring polymers. We show that the attractive systems quenched to temperatures below the glass transition TTg and static packings of both repulsive disks and bead-spring polymers possess similar interior packing fractions. Previous studies have shown that static packings of repulsive disks are isostatic at jamming onset, i.e., the number of interparticle contacts Nc matches the number of degrees of freedom, which strongly influences their mechanical properties. We find that repulsive polymer packings are hypostatic at jamming onset (i.e., with fewer contacts than degrees of freedom) but are effectively isostatic when including stabilizing quartic modes, which give rise to quartic scaling of the potential energy with displacements along these modes. While attractive disk and polymer packings are often considered hyperstatic with excess contacts over the isostatic number, we identify a definition for interparticle contacts for which they can also be considered as effectively isostatic. As a result, we show that the mechanical properties (e.g., scaling of the potential energy with excess contact number and low-frequency contribution to the density of vibrational modes) of weakly attractive disk and polymer packings are similar to those of isostatic repulsive disk and polymer packings. Our results demonstrate that static packings generated via attractive collapse or compression of repulsive particles possess similar structural and mechanical properties.

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  • Received 16 September 2023
  • Accepted 13 February 2024

DOI:https://doi.org/10.1103/PhysRevE.109.034406

©2024 American Physical Society

Physics Subject Headings (PhySH)

Polymers & Soft Matter

Authors & Affiliations

Alex T. Grigas1,2, Aliza Fisher3, Mark D. Shattuck4, and Corey S. O'Hern3,1,2,5,6

  • 1Graduate Program in Computational Biology and Bioinformatics, Yale University, New Haven, Connecticut 06520, USA
  • 2Integrated Graduate Program in Physical and Engineering Biology, Yale University, New Haven, Connecticut 06520, USA
  • 3Department of Mechanical Engineering and Materials Science, Yale University, New Haven, Connecticut 06520, USA
  • 4Benjamin Levich Institute and Physics Department, The City College of New York, New York, New York 10031, USA
  • 5Department of Physics, Yale University, New Haven, Connecticut 06520, USA
  • 6Department of Applied Physics, Yale University, New Haven, Connecticut 06520, USA

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Issue

Vol. 109, Iss. 3 — March 2024

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