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

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 covale...

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Published inACS macro letters Vol. 9; no. 9; pp. 1280 - 1285
Main Authors Yasuda, Yusuke, Masumoto, Takeyoshi, Mayumi, Koichi, Toda, Masatoshi, Yokoyama, Hideaki, Morita, Hiroshi, Ito, Kohzo
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 15.09.2020
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ISSN2161-1653
2161-1653
DOI10.1021/acsmacrolett.0c00194

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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.
AbstractList 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, , 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 . The theoretical model was compared with the MD simulation results and experimental data.
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, Nslide, 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 Nslide. The theoretical model was compared with the MD simulation results and experimental data.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, Nslide, 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 Nslide. The theoretical model was compared with the MD simulation results and experimental data.
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.
Author Yasuda, Yusuke
Masumoto, Takeyoshi
Yokoyama, Hideaki
Morita, Hiroshi
Ito, Kohzo
Mayumi, Koichi
Toda, Masatoshi
AuthorAffiliation Department of Applied Chemistry, Graduate School of Engineering
Material Innovation Research Center (MIRC) and Department of Advanced Materials Science, Graduate School of Frontier Sciences
National Institute of Advanced Industrial Science and Technology (AIST)
The University of Tokyo
AIST-UTokyo Advanced Operando-Measurement Technology Open Innovation Laboratory (OPERANDO-OIL)
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Title Molecular Dynamics Simulation and Theoretical Model of Elasticity in Slide-Ring Gels
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