Precisely tailoring the thermodynamic compatibility between single-walled carbon nanotubes and styrene butadiene rubber via fully atomistic molecular dynamics simulation and theoretical approach

Luo, Yanlong; Chen, Xianling; Liu, Haobei; Zhang, Hao; Song, Meng; Liu, Jun; Luo, Zhenyang

doi:10.1016/j.commatsci.2020.109995

Cited by 8 publications

(6 citation statements)

References 42 publications

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“…Therefore, the charges of the atoms in the −NH 2 , −OH, −COOH, and −CH 3 groups were first calculated by the force field distribution method. 32 We marked each atom in the ball-and-stick model of each functional group as shown in Figure 2, and the charge results are listed in Table 2. The magnitude of charge is as follows: N4 (in…”

Section: Resultsmentioning

confidence: 99%

“…The electrostatic interaction has a great correlation with the electronegativity of the group. Therefore, the charges of the atoms in the −NH 2 , −OH, −COOH, and −CH 3 groups were first calculated by the force field distribution method . We marked each atom in the ball-and-stick model of each functional group as shown in Figure , and the charge results are listed in Table .…”

Section: Resultsmentioning

confidence: 99%

“…This is because these two energies are contained in the E ele . They are given by Then, eq can be rewritten as In other words, in the COMPASS force field, three-component Hansen solubility parameters (δ D , δ P , and δ H ) are converted into two-component solubility parameters (δ vdw and δ ele ). Then, eq can also be expressed in a new form Similarly, eq has also gotten a new expression. Therefore, the R value in the simulation is expected to predict the compatibility between the components.…”

Section: Methodsmentioning

confidence: 99%

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New Insights into the Quantitative Relationship between Surface Chemistry of Fullerene (C60) and Solubility Parameters and Compatibility with Polymers

Chen

Zhu

et al. 2021

J. Phys. Chem. B

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The quantitative relationship between the surface chemistry of carbon materials and the compatibility with polymers is a fundamental and vital physical chemistry problem in the field of polymer nanocomposites. Traditional experimental methods are difficult to solve this problem, so no theory has been formed to guide the functionalization of carbon materials. In this work, the quantitative relationship between functional groups and Hildebrand (δT) and transformed Hansen (δvdW and δele) solubility parameters of fullerene (C60) was determined by molecular dynamics simulation. Besides, which solubility parameter can more accurately predict the compatibility between C60 and three typical polymers with different polarity as a function of grafting ratio is investigated. Very interestingly, no matter which group is grafted, δT and δvdW of C60 show a slight increase first and then a decrease with the grafting ratio, whereas δele first increases abruptly and then decreases slightly. The introduction of polar groups (−OH, −COOH, and −NH2) is conducive to improving the compatibility between C60 and polymers, whereas the introduction of the nonpolar group (−CH3) is not. In terms of predicting compatibility, the Hildebrand solubility parameter is better than the Hansen solubility parameter due to the nonpolar nature of the polymers, even for nitrile butadiene rubber. Finally, the optimum grafting ratios corresponding to the maximum binding energies of C60/polymers mixtures were obtained. This study provides a new understanding of the functionalization of C60 at the molecular level and promotes the development of the theory of the thermodynamics of mixing.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

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New Insights into the Quantitative Relationship between Surface Chemistry of Fullerene (C60) and Solubility Parameters and Compatibility with Polymers

Chen

Zhu

et al. 2021

J. Phys. Chem. B

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“…It can be seen that the δ of GO and XNBR are the closest, indicating that GO and XNBR have the best compatibility, which is consistent with the aforementioned analysis of SEM images. Furthermore, it is a widely accepted fact that R signi es the separation between the solubility parameter of the rubber and the solubility parameter of the ller in spherical coordinates [25] . A lower R is indicative of better compatibility and dispersion between the rubber and ller.…”

Section: Thermodynamic Compatibility and Dispersion Behaviormentioning

confidence: 99%

Integration of Experimental Methods and Molecular Dynamics Simulations for a Comprehensive Understanding of Enhancement Mechanisms in Graphene Oxide (GO)/Rubber Composites

Fu¹,

Yang²,

Wen³

et al. 2023

Preprint

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Graphene oxide (GO) exhibits great application in rubber industry due to its unique two-dimensional nanosheet structure, significant specific surface area, good barrier property, and high reactivity. However, different rubbers, such as carboxylated nitrile butadiene rubber (XNBR), natural rubber (NR), and styrene butadiene rubber (SBR), have different interactions with GO, which has great influence on the reinforcement effect of GO to the rubber matrix. In this work, the enhancement mechanism of GO on NR, SBR, and XNBR was studied by combining experiments with molecular dynamics (MD) simulation. The results show that GO/XNBR nanocomposites had the smallest potential energy difference (ΔWa), mean square displacement (MSD), and free volume fraction (FFV), resulting in excellent solvent resistance, and dynamic and mechanical properties. This study provides a new way to explore the macroscopic properties of rubber nanocomposites through molecular-level simulation.

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“…They belong to the bonding interactions, while the last two terms are the van der Waals interaction term E vdW and the Kuhn interaction term E ele , which belong to the nonbond interactions. [5,27,28] All the molecular simulations in this study were operated on Materials Studio 2019. The repeat units and 3D structures of the three rubbers are shown in Figure 1, and the composition ratios of each repeat unit are shown in Table 1.…”

Section: Brief Introduction Of the Compass II And Simulation Systemsmentioning

confidence: 99%

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

Liu

Duan

Zhao

et al. 2022

Macro Theory & Simulations

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This work investigates the compatibility of ten commercially available accelerators and ten antioxidants with three types of rubber by using molecular dynamics simulation. By constructing fully atomistic models of rubber and small molecules, firstly, the length and number of polymer chains, as well as the number of small molecules are optimized by calculating the solubility parameter. All simulated systems are guaranteed to reach equilibrium by checking the change of the density and energy. Then this work shows that the simulated results match well with each other, which are obtained from the value and the difference of the binding energy of the rubber systems, fractional free volume of the rubber systems, and self-diffusion coefficient of small molecules calculated from the mean square displacement-time curve. And some small molecules which are more compatible with rubbers are found. More importantly, this study can further determine their compatibility preference by calculating the partition coefficients of small molecules in the rubber blends. Meanwhile, the temperature effect on the change of the compatibility is as well examined. In general, this work provides some guidance for determining the compatibility between rubber and small-molecule additives, enabling the design of high-performance rubber materials.

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Precisely tailoring the thermodynamic compatibility between single-walled carbon nanotubes and styrene butadiene rubber via fully atomistic molecular dynamics simulation and theoretical approach

Cited by 8 publications

References 42 publications

New Insights into the Quantitative Relationship between Surface Chemistry of Fullerene (C60) and Solubility Parameters and Compatibility with Polymers

New Insights into the Quantitative Relationship between Surface Chemistry of Fullerene (C60) and Solubility Parameters and Compatibility with Polymers

Integration of Experimental Methods and Molecular Dynamics Simulations for a Comprehensive Understanding of Enhancement Mechanisms in Graphene Oxide (GO)/Rubber Composites

Fully Atomistic Molecular Dynamics Simulation of the Structure and Morphology of Small‐Molecular Additives in Rubber Matrices

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