Monte Carlo Simulation on the Self-healing of Dynamic Bond-based Gel†

doi:10.7503/cjcu20170669

Abstract

Abstract:

Lattice-gas model is proposed to describe self-healing process occurring on the cross-sections of a dynamic bond-based gel. The equivalence between lattice-gas and Ising models makes the self-healing process can be identified as a first-order thermodynamic phase transition. This is confirmed by the specific heat obtained by the Monte Carlo simulation on the self-healing, and by which the critical association fraction is also determined. Furthermore, the significant effects of association strength of the dynamic bond, cooperation effect, and distance between cross-sections on the self-healing process are found, where the associating strength plays an important role. It is expected that the present result is helpful to the material design of self-hearable gel.

Key words: Self-healing gel, Dynamic bond, Lattice-gas model, Phase transition

CLC Number:

O631

TrendMD:

LIU Hongwan, WEI Fang, WAN Li, GU Fang, WANG Haijun. Monte Carlo Simulation on the Self-healing of Dynamic Bond-based Gel^†[J]. Chem. J. Chinese Universities, 2018, 39(2): 367.

Figures/Tables 5

Fig.1 Schematic picture of the bottom cross-section of a cut dynamic bond-based self-healing gel

Fig.2 Specific heat(ΔC) and association fraction(f) against βμ with different μ/Jμ/J: a. 5; b. 10; c. 25.

Fig.3 Plots of f against βμ under various conditions(A) δ=0.5 at differentμ/J; (B) μ/J=10 at differentδ.

Fig.4 Plots of f against μ/J under various conditions(A) δ=0.5 at different βμ; (B) βμ=6.0 at different δ.

Fig.5 Plots of f against δ under various conditions(A) μ/J=10 at different βμ; (B) βμ=6.0 at differnet μ/J.

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