Tendomers – force sensitive bis-rotaxanes with jump-like deformation behavior

Müller, Toni; Sommer, Jens‐Uwe; Lang, Michael

doi:10.1039/c9sm00292h

Cited by 15 publications

(34 citation statements)

References 39 publications

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“…For our study, we use the Bond Fluctuation Model (BFM) 47,48 , which is a well known lattice based Monte-Carlo method that has been used frequently to simulate polymer model systems [49][50][51] , solutions 52,53 , membranes 54 , melts 55,56 , or networks 57,58 . In this simulation method, chains are represented by a connected set of small cubes that resemble the monomers of the chain.…”

Section: Computer Simulationsmentioning

confidence: 99%

Analysis of the Gel Point of Polymer Model Networks by Computer Simulations

Lang

Müller

2020

Macromolecules

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The gel point of end-linked model networks is determined from computer simulation data. It is shown that the difference between the true gel point conversion, p c , and the ideal mean field prediction for the gel point, p c,id , is a function of the average number of cross-links per pervaded volume of a network strand, P , and thus, contains an explicit dependence on junction functionality f . On the contrary, the amount of intra-molecular reactions at the gel point is independent of f in a first approximation and exhibits a different power law dependence on the overlap number of elastic strands as compared to the gel point delay p c − p c,id . Therefore, p c − p c,id cannot be predicted from intramolecular reactions and vice versa in contrast to a long standing proposal in literature.Instead, the main contribution to p c − p c,id for P > 1 arises from the extra bonds (XB) needed to bridge the gaps between giant molecules separated in space and scales roughly ∝ (P − 1) −1/2 . Further corrections to scaling are due to non-ideal reaction kinetics, composition fluctuations, and incompletely screened excluded volume, which are discussed briefly.

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Section: Computer Simulationsmentioning

confidence: 99%

Analysis of the Gel Point of Polymer Model Networks by Computer Simulations

Lang

Müller

2020

Macromolecules

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“…It is therefore necessary to construct a novel theory to explain the low Young’s moduli of SR gels that considers the slidability of the cross-linking points. Several studies have aimed to reveal the origin of the elasticity of SR gels. − Ito proposed a three-chain model in which chain segments can move through a free junction between the three chains . For uniaxial deformation, the free junction model gives a Young’s modulus of zero, which is inconsistent with the finite Young’s moduli of the SR gels measured by tensile experiments.…”

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confidence: 99%

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

et al. 2020

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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.

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“…In spite of being a non-specific model of polymer dynamics, the BFM was successfully used to study a large variety of physical effects in two-and three dimensions like, e.g., static [18][19][20][21][22][23][24][25][26][27][28][29] and dynamic [18,[30][31][32][33] properties of linear chains, polymer rings [27,34], polymer blends and interfaces [35,36], gels and networks [37], glass transition [38][39][40], polymer blends [41], (co)polymers at surfaces [42], polymer brushes in good solvents [43][44][45][46][47][48][49], polymer thin films [50][51][52], equilibrium polymers [29,53,54], general self-assembly [55][56][57], networks and gel point [58][59][60][61], olympic gels…”

Section: Monte Carlo Simulations Of Polymer Systemsmentioning

confidence: 99%

Modeling of Nonlinear Optical Phenomena in Host-Guest Systems Using Bond Fluctuation Monte Carlo Model: A Review

et al. 2021

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We review the results of Monte Carlo studies of chosen nonlinear optical effects in host-guest systems, using methods based on the bond-fluctuation model (BFM) for a polymer matrix. In particular, we simulate the inscription of various types of diffraction gratings in degenerate two wave mixing (DTWM) experiments (surface relief gratings (SRG), gratings in polymers doped with azo-dye molecules and gratings in biopolymers), poling effects (electric field poling of dipolar molecules and all-optical poling) and photomechanical effect. All these processes are characterized in terms of parameters measured in experiments, such as diffraction efficiency, nonlinear susceptibilities, density profiles or loading parameters. Local free volume in the BFM matrix, characterized by probabilistic distributions and correlation functions, displays a complex mosaic-like structure of scale-free clusters, which are thought to be responsible for heterogeneous dynamics of nonlinear optical processes. The photoinduced dynamics of single azopolymer chains, studied in two and three dimensions, displays complex sub-diffusive, diffusive and super-diffusive dynamical regimes. A directly related mathematical model of SRG inscription, based on the continuous time random walk (CTRW) formalism, is formulated and studied. Theoretical part of the review is devoted to the justification of the a priori assumptions made in the BFM modeling of photoinduced motion of the azo-polymer chains.

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Tendomers – force sensitive bis-rotaxanes with jump-like deformation behavior

Abstract: Tendomers (pairs of rotaxanes connected at the first slide ring) display a jump-like strain softening under an applied external force with a switching point that is set by the slide ring density.

Cited by 15 publications

References 39 publications

Analysis of the Gel Point of Polymer Model Networks by Computer Simulations

Analysis of the Gel Point of Polymer Model Networks by Computer Simulations

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

Modeling of Nonlinear Optical Phenomena in Host-Guest Systems Using Bond Fluctuation Monte Carlo Model: A Review

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