Thermal conductivity of water base nanofluids containing loaded graphene nanosheets using molecular dynamics simulation

Shit, Sakti Pada; Ghosh, N. K.; Pal, Sarmistha

doi:10.1063/5.0001590

Cited by 5 publications

(2 citation statements)

References 9 publications

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“…Temperature control was achieved through the Andersen method, while pressure control was executed using the Berendsen method. 39,40 Upon completion of the filling simulations, the last frame from each simulation was extracted for a 300 ps holding pressure and cooling process simulation. During the holding and cooling stage, the model's pressure was maintained at the same level as during the filling stage.…”

Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

“…The entire system was maintained at a temperature of 573 K, and a downward z‐axis pressure of 80 MPa was applied to the polymer to facilitate the smooth filling of the melt into the nanocavity. Temperature control was achieved through the Andersen method, while pressure control was executed using the Berendsen method 39,40 . Upon completion of the filling simulations, the last frame from each simulation was extracted for a 300 ps holding pressure and cooling process simulation.…”

Section: Model and Simulationmentioning

confidence: 99%

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Effect of polydopamine surface modification on the adhesive properties of nano‐injection molded metal‐polymer interfaces: A molecular dynamics simulation study

Xin,

Yuan,

Luo

et al. 2024

Polymer Engineering & Sci

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Nano‐injection molding technology is an important method for large‐scale production of metal‐polymer composites of various shapes. The mechanical properties of these materials are closely related to the interfacial process. In this work, polyphenylene sulfide (PPS) and copper (Cu) were selected as candidate polymer and metal materials, and constructed four different polydopamine (PDA) coatings, including monomer, dimer, linear tetramer, and cyclic tetramer, to modify metal surfaces. The molecular dynamics simulations were launched to investigate the interaction behavior of heterogeneous interfaces during nano‐injection molding and the mechanism by which polydopamine affects the adhesion behavior at the copper‐polyphenylene sulfide interface. Results showed that the addition of polydopamine caused the polymer chains to form many anchor points on the contact surface, which inhibited the wall‐slip behavior of the polymer and led to a mushroom‐like movement of the polymer on the wall surface. The interfacial energy, filling rate data revealed that polydopamine contributes to the enhancement of interfacial adhesion properties, and the polydopamine dimer structure is the most effective of the four configurations. The enhancement of interfacial adhesion mainly originates from the enhancement of non‐bonding interactions and entanglement anchoring between PPS‐PDA.Highlights Polydopamine coating inhibits polymer slip behavior in nano‐injection molding. Polydopamine enhances bond strength of metal‐polymer composites effectively. Dopamine dimers have better adhesion properties than other structural dopamine. Polydopamine coating alters the adhesion mechanism at heterogeneous interfaces. The interface failure mode was closely related to the stress loading mode.

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Section: Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Model and Simulationmentioning

confidence: 99%