Issue 32, 2020

A coil-to-globule transition capable coarse-grained model for poly(N-isopropylacrylamide)

Abstract

We present a model for mesoscopic molecular dynamics simulations of poly(N-isopropyl-acrylamide) (pNIPAM). The model uses a coarse-grained scheme based on the explicit-solvent Martini force field. The mapping of the polymer accounts for three beads per monomer. Similarly to the Martini water bead, the amide moieties of the polymer include an electric dipole. The model is tested by building polymer chains of different sizes and proved to accurately capture the thermal response of pNIPAM without including any temperature-dependent parameters. The critical temperature of the model is observed at (302.1 ± 1.1) K for a 35-mer and it keeps invariant when increasing the chain length. We deployed a series of replica-exchange molecular dynamics simulations that evidence the oligomer reaches thermodynamic equilibrium irrespective of the starting configuration. Finally, the model is applied to a membrane structure of pNIPAM where a good agreement with previous atomistic simulations is observed.

Graphical abstract: A coil-to-globule transition capable coarse-grained model for poly(N-isopropylacrylamide)

Supplementary files

Article information

Article type
Paper
Submitted
09 Jun 2020
Accepted
22 Jul 2020
First published
24 Jul 2020

Phys. Chem. Chem. Phys., 2020,22, 17913-17921

A coil-to-globule transition capable coarse-grained model for poly(N-isopropylacrylamide)

H. A. Pérez-Ramírez and G. Odriozola, Phys. Chem. Chem. Phys., 2020, 22, 17913 DOI: 10.1039/D0CP03101A

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