Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study

Park, Chan-Wook; Kim, Geonwoo; Jung, Ji‐Won; Krishnakumar, Balaji; Rana, Sravendra; Yun, Gun Jin

doi:10.1016/j.polymer.2020.122862

Cited by 39 publications

(40 citation statements)

References 43 publications

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“…This force field can be well used to calculate mechanical properties, cohesive energy and thermodynamic properties of complex systems 41 . Many previous studies have also shown that this force field is suitable for simulating polymer nanocomposites 42,43 …”

Section: Methodsmentioning

confidence: 98%

“…41 Many previous studies have also shown that this force field is suitable for simulating polymer nanocomposites. 42,43 Figure 2 shows the establishment process of the model for GO/ESSBR composites. From the results of 1 H NMR (see Figure 4b), the mole ratios of styrene, 1, 2-butadiene, trans-1, 4-butadiene and trans-1, 4-butadiene in SSBR2466 are 12.35%, 58.88%, 15.32%, and 13.44%, respectively.…”

Section: Cross-linking Modelmentioning

confidence: 99%

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Insights into the preparation and performance of SiO₂@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Chen

et al. 2022

J of Applied Polymer Sci

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Epoxidized solution‐polymerized styrene butadiene rubber (ESSBR) with different epoxidation degrees was prepared using formic acid as a catalyst. Experimental methods and density function theory calculation confirms that peroxyformic acid preferentially attacks trans‐1,4‐butadiene, and then cis‐1,4‐butadiene, and 1, 2‐butadiene is not epoxidated due to high energy barrier. Two SiO2/graphene oxide hybrids covalently linked with bis‐[3‐(triethoxysilyl)propyl]‐tetrasulfide or 3‐aminopropyltriethoxysilane (KH550) were prepared and named SiO2@TESPT@GO and SiO2@KH550@GO, respectively. The results for ESSBR composites filled by hybrid fillers indicate that the increase of epoxy degree can greatly improve the wet skid resistance while maintaining rolling resistance. Besides, in the case of the same epoxy degree, the rolling resistance of composites using hybrid fillers is lower than that of using SiO2 only. Notably, the SiO2@TESPT@GO/ESSBR composite with high epoxy degree (10.09%) has a good balance between wet skid resistance and low rolling resistance. Molecular dynamics simulation was further employed to perform fixed and cyclic stretching to give the mechanism for mechanical properties. Binding energy and mean square distance illustrate that that as the epoxy degree increases, on the one hand, the strong filler‐matrix interactions will make the movement of ESSBR chains keep up with the strain. On the other hand, the strong filler‐matrix and inter‐chain interactions provide more friction. These two factors lead to an increase in hysteresis loss. Besides, only moderate filler‐matrix interaction is conducive to the improvement of wet skid resistance, and too strong or too weak interaction is unfavorable.

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Section: Methodsmentioning

confidence: 98%

Section: Cross-linking Modelmentioning

confidence: 99%

Insights into the preparation and performance of SiO₂@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Chen

et al. 2022

J of Applied Polymer Sci

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“…Therefore, very often molecular dynamics (MD) simulations have been employed to capture the interactions between the NPs and the polymeric material (in both uncured and cured states). 75,[79][80][81][82][83][84][85][86][87][88][89][90][91][92] Typically, these interactions consist of non-bonded van der Waals (vdW) and electrostatic interactions: for cases where these interactions cannot be obtained from a priori known force fields, one needs to employ ab initio MD simulations for obtaining these force fields. 75 These intermolecular interactions dictate the NP dispersibility inside the surrounding polymer structure.…”

Section: Forces and Interactions At Play Inside A Magnetic Nanopartic...mentioning

confidence: 99%

Physically soft magnetic films and devices: fabrication, properties, printability, and applications

et al. 2022

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“…The anti-wrinkle finishing agent will react with cellulose from being absorbed onto the surface of the fiber and being diffused into the fiber. The degree of crosslinking was mainly affected by the type and number of reactive groups of the finishing agent molecule [15,16,22,23]. Therefore, by analyzing the influencing factors of the aldol reaction and the esterification reaction between the finishing agent and cellulose, the number of reactive groups and rotatable bonds of the finishing agent, the cross-linking performance of glucose, OFr, OSu, OTr, openSu, openTr, BTCA, GA, and DMDHEU can been analyzed.…”

Section: Cross-linking Performance Of Glycosyl Anti-wrinkle Finishing Agentmentioning

confidence: 99%

Relationship between Anti-Wrinkle Property of Cotton Fabrics and Crosslinking Properties of Glycosyl Polyaldehydes and Polyuronic Acids Finishing Agents: A Molecular Simulation Study

et al. 2021

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In this paper, monosaccharide (glucose and fructose), disaccharide (sucrose and trehalose), trisaccharide (raffinose) and tetrasaccharide (stachyose) were selected as the research objects and the glycosyl polyaldehydes and glycosyl polyuronic acid anti-wrinkle finishing agents were prepared via selective oxidation. The anti-wrinkle properties of their finished fabrics were analyzed, the molecular radius, the number of reactive groups, the number of reaction sites and the number of rotatable bonds of the finishing agent were calculated to evaluate its diffusion rate and crosslinking characteristics inside the cellulose. Through molecular simulation, the number of possible conformations of the anti-wrinkle finishing agent with the single cross-linked state was calculated, and the distance between different cross-linking points was measured, and the relationship between the effective cross-linking radius and the anti-wrinkle performance was studied. The results showed that trehalose polyaldehydes, raffinose polyaldehydes, trehalose polyuronic acid, and raffinose polyuronic acid finished fabrics had an excellent anti-wrinkle property, the strength retention rates of the fabrics were all above 68%, and the whiteness index was above 70. The smaller the molecular radius was, the easier the finishing agent was to diffuse into the cellulose. The most suitable crosslinking radius of glycosyl finishing agent was 3.5–6.0 Å.

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Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study

Cited by 39 publications

References 43 publications

Insights into the preparation and performance of SiO₂@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Insights into the preparation and performance of SiO₂@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Physically soft magnetic films and devices: fabrication, properties, printability, and applications

Relationship between Anti-Wrinkle Property of Cotton Fabrics and Crosslinking Properties of Glycosyl Polyaldehydes and Polyuronic Acids Finishing Agents: A Molecular Simulation Study

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Enhanced self-healing performance of graphene oxide/vitrimer nanocomposites: A molecular dynamics simulations study

Cited by 39 publications

References 43 publications

Insights into the preparation and performance of SiO2@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Insights into the preparation and performance of SiO2@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Physically soft magnetic films and devices: fabrication, properties, printability, and applications

Relationship between Anti-Wrinkle Property of Cotton Fabrics and Crosslinking Properties of Glycosyl Polyaldehydes and Polyuronic Acids Finishing Agents: A Molecular Simulation Study

Contact Info

Product

Resources

About

Insights into the preparation and performance of SiO₂@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations

Insights into the preparation and performance of SiO₂@graphene oxide/epoxidized solution‐polymerized styrene butadiene rubber composites through experiments and molecular simulations