scholarly journals Effect of Molecular Structure in the Chain Mobility of Dichalcogenide-Based Polymers with Self-Healing Capacity

Polymers ◽  
2019 ◽  
Vol 11 (12) ◽  
pp. 1960 ◽  
Author(s):  
Mikel Irigoyen ◽  
Jon M. Matxain ◽  
Fernando Ruipérez
Keyword(s):  
Molecular Structure ◽  
Exchange Reaction ◽  
Initial Guess ◽  
The Self ◽  
Self Healing ◽  
Chain Mobility ◽  
Reaction Barriers ◽  
Dynamics Simulations ◽  
Two Parameters ◽  
Simulation Parameters

Recently, it has been shown that the reaction mechanism in self-healing diphenyl dichalcogenide-based polymers involves the formation of sulfenyl and selenyl radicals. These radicals are able to attack a neighbouring dichalcogenide bond via a three-membered transition state, leading to the interchange of chalcogen atoms. Hence, the chain mobility is crucial for the exchange reaction to take place. In this work, molecular dynamics simulations have been performed in a set of disulfide- and diselenide-based materials to analyze the effect of the molecular structure in the chain mobility. First of all, a validation of the computational protocol has been carried out, and different simulation parameters like initial guess, length of the molecular chains, size of the simulation box and simulation time, have been evaluated. This protocol has been used to study the chain mobility and also the self-healing capacity, which depends on the probability to generate radicals ( ρ ), the barrier of the exchange reaction ( Δ G ) and the mobility of the chains ( ω ). The first two parameters have been obtained in previous quantum chemical calculations on the systems under study in this work. After analyzing the self-healing capacity, it is concluded that aromatic diselenides (PD-SeSe) are the best candidates among those studied to show self-healing, due to lower reaction barriers and larger ω values.

Surface modified halloysite nanotube enhanced imine-based epoxy composites with high self-healing efficiency and excellent mechanical properties

2021 ◽  
Vol 12 (37) ◽  
pp. 5342-5356
Author(s):  
Hao Jiang ◽  
Meng Cheng ◽  
Caijiao Ai ◽  
Fanjie Meng ◽  
Yizeng Mou ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Mechanical Properties ◽  
The Self ◽  
Epoxy Composites ◽  
Cross Linking ◽  
Schematic Diagram ◽  
Self Healing ◽  
Halloysite Nanotube ◽  
Healing Efficiency ◽  
Surface Modified

(a) Schematic diagram of the self-healing mechanism. (b) Illustration of the cross-linking effect and the internal molecular structure.

scholarly journals In-depth characterization of self-healing polymers based on π–π nteractions

2021 ◽  
Vol 17 ◽  
pp. 2496-2504
Author(s):  
Josefine Meurer ◽  
Julian Hniopek ◽  
Johannes Ahner ◽  
Michael Schmitt ◽  
Jürgen Popp ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Mechanical Damage ◽  
Analytical Techniques ◽  
The Self ◽  
Supramolecular Interactions ◽  
Supramolecular Polymers ◽  
Self Healing ◽  
Noncovalent Bonds ◽  
Tetracarboxylic Dianhydride

The self-healing behavior of two supramolecular polymers based on π–π-interactions featuring different polymer backbones is presented. For this purpose, these polymers were synthesized utilizing a polycondensation of a perylene tetracarboxylic dianhydride with polyether-based diamines and the resulting materials were investigated using various analytical techniques. Thus, the molecular structure of the polymers could be correlated with the ability for self-healing. Moreover, the mechanical behavior was studied using rheology. The activation of the supramolecular interactions results in a breaking of these noncovalent bonds, which was investigated using IR spectroscopy, leading to a sufficient increase in mobility and, finally, a healing of the mechanical damage. This scratch-healing behavior was also quantified in detail using an indenter.

scholarly journals Spatial segregation of mixed-sized counterions in dendritic polyelectrolytes

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
J. S. Kłos ◽  
J. Paturej
Keyword(s):  
Electrostatic Interactions ◽  
Spatial Separation ◽  
Excluded Volume ◽  
The Core ◽  
Bjerrum Length ◽  
Two Component ◽  
Conformational Properties ◽  
Dynamics Simulations ◽  
Two Parameters ◽  
Swelling Factor

AbstractLangevin dynamics simulations are utilized to study the structure of a dendritic polyelectrolyte embedded in two component mixtures comprised of conventional (small) and bulky counterions. We vary two parameters that trigger conformational properties of the dendrimer: the reduced Bjerrum length, $$\lambda _B^*$$ λ B ∗ , which controls the strength of electrostatic interactions and the number fraction of the bulky counterions, $$f_b$$ f b , which impacts on their steric repulsion. We find that the interplay between the electrostatic and the counterion excluded volume interactions affects the swelling behavior of the molecule. As compared to its neutral counterpart, for weak electrostatic couplings the charged dendrimer exists in swollen conformations whose size remains unaffected by $$f_b$$ f b . For intermediate couplings, the absorption of counterions into the pervaded volume of the dendrimer starts to influence its conformation. Here, the swelling factor exhibits a maximum which can be shifted by increasing $$f_b$$ f b . For strong electrostatic couplings the dendrimer deswells correspondingly to $$f_b$$ f b . In this regime a spatial separation of the counterions into core–shell microstructures is observed. The core of the dendrimer cage is preferentially occupied by the conventional ions, whereas its periphery contains the bulky counterions.

scholarly journals Effect of fly ash on the self-healing capability of cementitious materials with crystalline admixture under different conditions

AIP Advances ◽  
2021 ◽  
Vol 11 (7) ◽  
pp. 075018
Author(s):  
Xi Wang ◽  
Hao Qiao ◽  
Ziwei Zhang ◽  
Shiying Tang ◽  
Shengjun Liu ◽  
...  
Keyword(s):  
Fly Ash ◽  
Cementitious Materials ◽  
The Self ◽  
Self Healing

scholarly journals The Effect of Superabsorbent Polymers on the Microstructure and Self-Healing Properties of Cementitious-Based Composite Materials

2021 ◽  
Vol 11 (2) ◽  
pp. 700
Author(s):  
Irene A. Kanellopoulou ◽  
Ioannis A. Kartsonakis ◽  
Costas A. Charitidis
Keyword(s):  
Mechanical Properties ◽  
Composite Materials ◽  
Hybrid Structure ◽  
The Self ◽  
Self Healing ◽  
Cementitious Composite ◽  
Superabsorbent Polymers ◽  
Porosity Reduction ◽  
Environment Control ◽  
The Impact

Cementitious structures have prevailed worldwide and are expected to exhibit further growth in the future. Nevertheless, cement cracking is an issue that needs to be addressed in order to enhance structure durability and sustainability especially when exposed to aggressive environments. The purpose of this work was to examine the impact of the Superabsorbent Polymers (SAPs) incorporation into cementitious composite materials (mortars) with respect to their structure (hybrid structure consisting of organic core—inorganic shell) and evaluate the microstructure and self-healing properties of the obtained mortars. The applied SAPs were tailored to maintain their functionality in the cementitious environment. Control and mortar/SAPs specimens with two different SAPs concentrations (1 and 2% bwoc) were molded and their mechanical properties were determined according to EN 196-1, while their microstructure and self-healing behavior were evaluated via microCT. Compressive strength, a key property for mortars, which often degrades with SAPs incorporation, in this work, practically remained intact for all specimens. This is coherent with the porosity reduction and the narrower range of pore size distribution for the mortar/SAPs specimens as determined via microCT. Moreover, the self-healing behavior of mortar-SAPs specimens was enhanced up to 60% compared to control specimens. Conclusively, the overall SAPs functionality in cementitious-based materials was optimized.

An optimized variational mode extraction method for rolling bearing fault diagnosis

2021 ◽  
pp. 147592172110066
Author(s):  
Bin Pang ◽  
Mojtaba Nazari ◽  
Zhenduo Sun ◽  
Jiaying Li ◽  
Guiji Tang
Keyword(s):  
Extraction Method ◽  
Fitness Function ◽  
Rolling Bearing ◽  
Initial Guess ◽  
Center Frequency ◽  
Variational Mode Decomposition ◽  
Bearing Fault ◽  
Mode Decomposition ◽  
Two Parameters ◽  
Mode Extraction

The fault feature signal of rolling bearing can be characterized as the narrow-band signal with a specific resonance frequency. Therefore, resonance demodulation analysis is a powerful damage detection technique of bearings. In addition to the fault feature signal, the measured vibration signals carry various interference components, and these interference components become a serious obstacle of fault feature extraction. Variational mode extraction is a novel signal analysis method designed to retrieve a specific signal component from the composite signal. Variational mode extraction is founded on a similar basis as variational mode decomposition, while it shows better accuracy and higher efficiency compared with variational mode decomposition. In this study, variational mode extraction is introduced to the resonance demodulation analysis of bearing fault. As the results of variational mode extraction analysis are greatly influenced by the choice of two parameters, that is, the balancing factor α and the initial guess of center frequency ωd, an optimized variational mode extraction method is further developed. First, a new fault information evaluation index for measuring the richness of fault characteristics of the signal, termed ensemble impulsiveness and cyclostationarity, is formulated. Second, the ensemble impulsiveness and cyclostationarity is used as the fitness function of particle swarm optimization to automatically determine the optimal values of α and ωd. Finally, the validity of optimized variational mode extraction method is verified by simulated and experimental analysis, and the superiority of optimized variational mode extraction method is highlighted through comparison with two other advanced resonance demodulation analysis approaches, that is, the improved kurtogram and infogram. The analysis results indicate that optimized variational mode extraction method has a powerful capability of resonance demodulation analysis.

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