i-Rheo GT: transforming from time to frequency domain without artifacts

Tassieri, M. , Ramirez, J., Karayiannis, N. C., Sukumaran, S. K. and Masubuchi, Y. (2018) i-Rheo GT: transforming from time to frequency domain without artifacts. Macromolecules, 51(14), pp. 5055-5068. (doi:10.1021/acs.macromol.8b00447)

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Abstract

We present a new analytical tool for educing the frequency-dependent complex shear modulus of materials from computer-aided numerical simulations of their timedependent shear relaxation modulus; without the need of preconceived models. The rheological tool is presented in the form of an open access executable named ‘i-Rheo GT’, enabling its use to a broad scientific community. Its effectiveness is corroborated by analysing the dynamics of ideal single mode Maxwell fluids, and by means of a direct comparison with both bulk-rheology measurements and coarse-grained molecular dynamics simulations data transformed via a generalised Maxwell model. When adopted to transform atomistic molecular dynamics simulations data, the unbiased nature of the tool reveals new insights into the materials’ linear viscoelastic properties, especially at high frequencies, where conventional tools struggle to interpret the data and molecular dynamics simulations actually provide their most statistically accurate predictions. The wideband nature of i-Rheo GT offers the opportunity to better elucidate the link between materials’ topologies and their linear viscoelastic properties; from atomic length scales at frequencies of the order of THz, up to mesoscopic length scales of molecular diffusion phenomena occurring over time scales of hours.

Item Type:Articles
Additional Information:JR and NCK acknowledge financial support from projects MAT- 2010-15482, MAT2015-70478-P and FIS2016-78847-P of MINECO/FEDER, as well as the computer resources and technical assistance provided by the Centro de Supercomputacion y Visualizacion de Madrid (CeSViMa). SKS was supported by JSPS KAKENHI Grant Numbers JP26800221, JP15K05619 and by the Collaborative Research Program of Institute for Chemical Research, Kyoto University (Grant Number 2017-47).
Status:Published
Refereed:Yes
Glasgow Author(s) Enlighten ID:Tassieri, Dr Manlio
Authors: Tassieri, M., Ramirez, J., Karayiannis, N. C., Sukumaran, S. K., and Masubuchi, Y.
College/School:College of Science and Engineering > School of Engineering > Biomedical Engineering
Journal Name:Macromolecules
Publisher:American Chemical Society
ISSN:0024-9297
ISSN (Online):1520-5835
Published Online:03 July 2018
Copyright Holders:Copyright © 2018 American Chemical Society
First Published:First published in Macromolecules 51(14): 5055-5068
Publisher Policy:Reproduced in accordance with the publisher copyright policy

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