Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels

Yusuke Yasuda; Takeyoshi Masumoto; Koichi Mayumi; Masatoshi Toda; Hideaki Yokoyama; Hiroshi Morita; Kohzo Ito

doi:10.1021/acsmacrolett.0c00194

Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels

ACS Macro Lett. 2020 Sep 15;9(9):1280-1285. doi: 10.1021/acsmacrolett.0c00194. Epub 2020 Aug 19.

Authors

Yusuke Yasuda¹, Takeyoshi Masumoto², Koichi Mayumi^{1

3

2}, Masatoshi Toda⁴, Hideaki Yokoyama^{1

2}, Hiroshi Morita⁴, Kohzo Ito^{1

2}

Affiliations

¹ Material Innovation Research Center (MIRC) and Department of Advanced Materials Science, Graduate School of Frontier Sciences, The University of Tokyo, 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561, Japan.
² Department of Applied Chemistry, Graduate School of Engineering, The University of Tokyo, Bunkyo-ku, Tokyo 113-8654, Japan.
³ AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL), National Institute of Advanced Industrial Science and Technology (AIST), 5-1-5 Kashiwanoha, Kashiwa, Chiba 277-8561, Japan.
⁴ National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1, Umezono, Tsukuba, Ibaraki 305-8568, Japan.

PMID: 35638618
DOI: 10.1021/acsmacrolett.0c00194

Abstract

In this study, molecular dynamics (MD) simulations were carried out on the uniaxial deformation of slide-ring (SR) networks with slidable cross-links to understand the relationship between the sliding of the cross-linking points and the Young's moduli of SR gels, which are lower than those of covalently cross-linked gels with the same cross-linking densities. The slidability of the cross-links in SR gels was characterized by the rate of change of the segment number between the cross-links, N_slide, estimated by the MD simulation. We have successfully constructed a molecular model for the elasticity of SR gels and proposed a simple equation for the Young's moduli of SR gels as a function of N_slide. The theoretical model was compared with the MD simulation results and experimental data.