Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires

Yue, Tongkui; Zhang, Zhe; Li, Sai; Zhao, Hengheng; Duan, Pengwei; Zhang, Ganggang; Zhang, Liqun; Li, Jun

doi:10.1016/j.nanoen.2022.107584

Cited by 8 publications

(2 citation statements)

References 52 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…To establish the scientific validity of equilibrium molecular dynamics (EMD) simulations for studying linear viscoelasticity, we employ nonequilibrium molecular dynamics simulations (NEMD, oscillatory shear deformation) as a comparative benchmark. , This approach involves shifting the upper XY -plane of the simulation box in directions along the X -axis during oscillatory shear deformation. The shear strain is described by a sinusoidal function, γ ( t ) = γ 0 sin(2 πν t ), where γ 0 and ν represent the oscillatory shear strain amplitude and shear frequency, respectively.…”

Section: Simulation Methodsmentioning

confidence: 99%

Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations

Chen,

Huang,

Zhang

et al. 2024

Langmuir

Self Cite

View full text Add to dashboard Cite

The inclusion of sacrificial hydrogen bonds is crucial for advancing high-performance rubber materials. However, the molecular mechanisms governing the impact of these bonds on material properties remain unclear, hindering progress in advanced rubber material research. This study employed all-atom molecular dynamics simulations to thoroughly investigate how hydrogen bonds affect the structure, dynamics, mechanics, and linear viscoelasticity of rubber materials. As the modified repeating unit ratio (β) increased, both interchain and intrachain hydrogen bond content rose, with interchain bonds playing a predominant role. This physical cross-linking network formed through interchain hydrogen bonds restricts molecular chain movement and relaxation and raises the glass transition temperature of rubber. Within a certain content of hydrogen bonds, the mechanical strength increases with increasing β. However, further increasing β leads to a subsequent decrease in the mechanical performance. Optimal mechanical properties were observed at β = 6%. On the other hand, a higher β value yields an elevated stress relaxation modulus and an extended stress relaxation plateau, signifying a more complex hydrogen-bond cross-linking network. Additionally, higher β increases the storage modulus, loss modulus, and complex viscosity while reducing the loss factor. In summary, this study successfully established the relationship between the structure and properties of natural rubber containing hydrogen bonds, providing a scientific foundation for the design of high-performance rubber materials.

show abstract

Section: Simulation Methodsmentioning

confidence: 99%

Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations

Chen,

Huang,

Zhang

et al. 2024

Langmuir

Self Cite

View full text Add to dashboard Cite

show abstract

“…Classical Coarse-Grained Molecular Dynamics (CGMD) simulations, supported by the Kremer-Grest model, serve as an essential tool for exploring polymeric material systems. [54][55][56][57] Distinguished for its wide-ranging applicability and efficacy in elucidating the dynamics of polymeric materials, this model is characterized by a systematic reduction approach, whereby all parameters are expressed in dimensionless Lennard-Jones (LJ) units. These units represent key physical quantities: length scale (σ), mass (m), and energy (ε) for pairwise interactions.…”

Section: Models and Methodsmentioning

confidence: 99%

Advancing elastomer performance with dynamic bond networks in polymer-grafted single-chain nanoparticles: a molecular dynamics exploration

Wei,

Yue,

et al. 2024

Nanoscale

Self Cite

View full text Add to dashboard Cite

show abstract

Nanocomposites of polyhydroxyurethane with Fe₃O₄ nanoparticles: Synthesis, shape memory and photothermal properties

Saeed,

Hang,

et al. 2024

Polymer Engineering & Sci

View full text Add to dashboard Cite

The nanocomposites of ferroferric oxide (Fe3O4) with polyhydroxyurethane (PHU) were fabricated via a physical mixing approach. This process involved grafting poly(N‐vinyl pyrrolidone) (PVPy) chains onto the surfaces of Fe3O4 nanoparticles via surface‐initiated living radical polymerization. The PVPy‐grafted Fe3O4 nanoparticles were directly incorporated into the precursors of PHUs [i.e., bis(cyclic carbonate) and a trifunctional amine] and the mixtures were cured at high temperatures to form organic–inorganic composites. This method ensured that Fe3O4 nanoparticles were finely dispersed within the PHU matrix through the strong intermolecular hydrogen bonding between PVPy and PHU. Compared to plain PHU network, the nanocomposites had enhanced thermomechanical properties, including higher glass transition temperatures (Tg's) and improved tensile mechanical properties. The inclusion of Fe3O4 nanoparticles also enhanced the shape memory properties of the PHU networks, improving shape recovery rates, fixity of transient shapes, and recovery of the original shapes. In addition, the nanocomposites demonstrated paramagnetic and photothermal properties and the photothermal behavior enabled a non‐contact control of shape recovery.Highlights Poly(N‐vinyl pyrrolidone)‐grafted Fe3O4 nanoparticles were synthesized. Nanocomposites of PHU with Fe3O4 were prepared via a physical blending approach. Incorporation of Fe3O4 resulted in improved thermomechanical properties. The nanocomposites had the photothermal properties.

show abstract

Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires

Cited by 8 publications

References 52 publications

Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations

Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations

Advancing elastomer performance with dynamic bond networks in polymer-grafted single-chain nanoparticles: a molecular dynamics exploration

Nanocomposites of polyhydroxyurethane with Fe₃O₄ nanoparticles: Synthesis, shape memory and photothermal properties

Contact Info

Product

Resources

About

Designing and fabricating nanopolymer composites beyond traditional polymer nanocomposites toward fuel saving of automobile tires

Cited by 8 publications

References 52 publications

Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations

Impact of Sacrificial Hydrogen Bonds on the Structure and Properties of Rubber Materials: Insights from All-Atom Molecular Dynamics Simulations

Advancing elastomer performance with dynamic bond networks in polymer-grafted single-chain nanoparticles: a molecular dynamics exploration

Nanocomposites of polyhydroxyurethane with Fe3O4 nanoparticles: Synthesis, shape memory and photothermal properties

Contact Info

Product

Resources

About

Nanocomposites of polyhydroxyurethane with Fe₃O₄ nanoparticles: Synthesis, shape memory and photothermal properties