<i>Cis-trans</i> switchable metallosupramolecular polymers: Computer modeling

Wang, Shihu; Dormidontova, Elena E.

doi:10.1063/1.3187937

Cited by 2 publications

(2 citation statements)

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“…Aside from the microencapsulation induced healing approach, reversible chemistry such as a dynamic covalent network or noncovalent supramolecular structure has been extensively utilized in the design of self-healing materials. Dynamic covalent chemistry utilizes a dynamic urea bond, trans-esterification, Diels-Alder reaction, and/or radical exchange to reconstruct broken bonds at the molecular level and achieve healing of the polymeric matrix. − A supramolecular structure is based on the secondary interactions associated via the monomeric units, such as hydrogen bonding, π–π stacking, and metal–ligand bonding, to achieve a healing effect. − The fractured structure can be repaired via the rearrangement of the network upon exposure to an appropriate stimulus. However, these approaches are generally limited to some less commonly used materials, making widespread adoption unlikely.…”

Section: Introductionmentioning

confidence: 99%

Eugenol-Derived Molecular Glass: A Promising Biobased Material in the Design of Self-Healing Polymeric Materials

Cai

Yang

et al. 2020

ACS Sustainable Chem. Eng.

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One kind of molecular glass material was prepared via the epoxidation of eugenol and a subsequent thermochemical conversion process. This biobased molecular glass (ET-eugenol) shows high potential in the design of self-healing materials while being incorporated into a polymeric matrix to form a multiphase system. Here, an ET-eugenol/polymerized soybean oil (p-ESO) system with a mass ratio of 1:2 was investigated. Results show that the scratch damage can be healed effectively at a temperature of 90 °C within 15 min or by ultraviolet radiation within seconds. Good dimension stability even at high temperatures can be kept in the whole healing process. A mechanical tensile test shows that compared to the neat p-ESO matrix the incorporation of ETeugenol (weight percent of 33%) led to a 2.7-fold increase in ultimate stress and a healing efficiency up to 88%. Gel permeation chromatography, nuclear magnetic resonance, and gas chromatography−mass spectrometer were carefully conducted to reveal the complex thermochemical reaction during the preparation process of ET-eugenol. Self-healing behaviors were characterized via atomic force microscope and optical images, and the corresponding healing mechanism was discussed from a multiphase structural viewpoint. The work reported here demonstrates the possibility of molecular glass as a promising candidate in the design of selfhealing materials.

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Section: Introductionmentioning

confidence: 99%

Eugenol-Derived Molecular Glass: A Promising Biobased Material in the Design of Self-Healing Polymeric Materials

Cai

Yang

et al. 2020

ACS Sustainable Chem. Eng.

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“…Methods developed in this context include path integral approaches, [26][27][28][29] the scattering state numerical renormalization group technique 30 and the multilayer multiconfiguration time-dependent Hartree method. 17,[31][32][33] In this paper, the hierarchical quantum master equation (HQME) approach is formulated to study nonequilibrium transport in systems with strong electronicvibrational coupling. The HQME approach generalizes perturbative master equation methods by including higher-order contributions as well as non-Markovian memory and allows for the systematic convergence of the results.…”

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confidence: 99%

Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

et al. 2016

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Within the hierarchical quantum master equation (HQME) framework, an approach is presented, which allows a numerically exact description of nonequilibrium charge transport in nanosystems with strong electronic-vibrational coupling. The method is applied to a generic model of vibrationally coupled transport considering a broad spectrum of parameters ranging from the nonadiabatic to the adiabatic regime and including both resonant and off-resonant transport. We show that nonequilibrium effects are important in all these regimes. In particular in the off-resonant transport regime, the inelastic co-tunneling signal is analyzed for a vibrational mode in full nonequilibrium, revealing a complex interplay of different transport processes and deviations from the commonly used G0/2-thumb-rule. In addition, the HQME-approach is used to benchmark approximate master equation and nonequilibrium Green's function methods.Nanosystems are often characterized by strong coupling between electronic and vibrational or structural degrees of freedom. Examples include single-molecule junctions, 1-4 nanoelectromechanical systems 5,6 as well as suspended carbon nanotubes.7-9 Strong electronicvibrational coupling manifests itself in vibronic structures in the transport characteristics and may result in a multitude of nonequilibrium phenomena such as currentinduced local heating and cooling, multistability, switching and hysteresis, as well as decoherence, which have been observed experimentally 10-13 and have been the focus of theoretical studies.14-18 While in certain parameter regimes, approximate methods based on, e.g., scattering theory, master equations or nonequilibrium Green's functions (NEGF) have provided profound physical insight into transport mechanisms, 14-25 the theoretical study of strong coupling situations often requires the application of methods that can be systematically converged, i.e. numerically exact methods. Methods developed in this context include path integral approaches, 26-29 the scattering state numerical renormalization group technique 30 and the multilayer multiconfiguration time-dependent Hartree method. 17,31-33In this paper, the hierarchical quantum master equation (HQME) approach is formulated to study nonequilibrium transport in systems with strong electronicvibrational coupling. The HQME approach generalizes perturbative master equation methods by including higher-order contributions as well as non-Markovian memory and allows for the systematic convergence of the results. This approach was originally developed by Tanimura and Kubo in the context of relaxation dynamics.34,35 Yan and coworkers 36,37 as well as Härtle et al. 38,39 have used it to study charge transport in models with electron-electron interaction. An approximate formulation of the HQME method for the treatment of electronic-vibrational coupling was recently proposed. 40Here, we apply the HQME methodology for the first time within a numerically exact formulation to treat nonequilibrium transport in nanosystems with strong electronicvibra...

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Cis-trans switchable metallosupramolecular polymers: Computer modeling

Cited by 2 publications

References 21 publications

Eugenol-Derived Molecular Glass: A Promising Biobased Material in the Design of Self-Healing Polymeric Materials

Eugenol-Derived Molecular Glass: A Promising Biobased Material in the Design of Self-Healing Polymeric Materials

Hierarchical quantum master equation approach to electronic-vibrational coupling in nonequilibrium transport through nanosystems

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