Enhanced Adhesion Properties of Polymer-Metal Interfaces via Nano-injection Molding: A Study on Molecular Kinematic Mechanisms

Li, Hongchen; Luo, Xin; Yuan, Tian; Zhan, Kai; Gan, Jing

doi:10.1007/s10118-023-2906-6

Cited by 3 publications

(11 citation statements)

References 38 publications

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“…This resulted in a reasonable spatial distribution and eliminated any unreasonable structures. Subsequently, a 50 ps isothermal–isobaric NPT MD simulation was conducted to equilibrate the system at normal temperature and pressure . The final system of PBT was 6 × 6 × 3.1 nm with a density of 1.23 g/cm 3 .…”

Section: Methodsmentioning

confidence: 99%

“…34,35 Two pure metal substrates containing a nanoslot (5 nm wide, 2 nm deep) was obtained by removing the atoms. 11,31 Meanwhile, the ATD was polymerized to obtain 3ATDs with a degree of polymerization of 3, which were then coated on the Al and Fe crystals containing nanoslot, resulting in six different substrates. Namely, the metal layer and the ATD/3ATDs layer were superimposed as a whole and then geometric optimization and relaxation were carried out.…”

Section: Model Constructionmentioning

confidence: 99%

“…In the specific characterization process, in addition to describing its intuitive flow state and evolution process, indepth discussions can also be conducted by introducing functions such as mean square displacement (MSD) and radius of gyration (RG) of macromolecules. 31 The MSD results of PBT and ATD/3ATDs are displayed in Figure 4. Figure 4a shows that all MSD curves exhibit a growth trend.…”

Section: The Adhesion Mechanism Of Heterogeneousmentioning

confidence: 99%

“…In the earlier studies of our research group, we utilized MD simulation to investigate filling performance, 29 the role of material polarity in nanoinjection molding, 30 and interfacial failure damage. 31 In these previous studies, the interface behavior of heterogeneous materials with pure metals as the substrate was solely discussed. However, this work, based on surface modification, utilizes 2-amino-1,3,5-triazine-4,6-dithiol (ATD) or an oligomer of three ATDs (3ATDs) coated on aluminum (Al) and iron (Fe) to obtain six different heterogeneous substrates.…”

Section: Introductionmentioning

confidence: 99%

“…In the earlier studies of our research group, we utilized MD simulation to investigate filling performance, the role of material polarity in nanoinjection molding, and interfacial failure damage . In these previous studies, the interface behavior of heterogeneous materials with pure metals as the substrate was solely discussed.…”

Section: Introductionmentioning

confidence: 99%

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Adhesive Performance at Polymer–Substrate Interfaces in Nanoinjection Molding: Comprehensive Simulations from Molding to Failure

Zeng,

Liu,

Liu

et al. 2023

ACS Appl. Polym. Mater.

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A comprehensive understanding of the adhesive characteristics and molecular kinetic mechanisms of heterogeneous composite materials is of great significance for promoting nanotechnology applications. Polybutylene terephthalate (PBT), aluminum (Al), iron (Fe), 2-amino-1,3,5-triazine-4,6-dithiol (ATD), and the oligomer of three ATDs (3ATDs) were selected as experimental materials. This work established six polymer−substrate interface models with a conical nanoslot. Comprehensive simulations from molding to failure processes were conducted by molecular dynamics. The results indicated that the polymer filled the substrate with a migration-type anchor through wall slip in the models without ATD/3ATDs coatings, while other models with coatings exhibited restricted anchor slip behavior. The shear behavior of chains at the interface showed a greater contribution from restricted anchor when the shear stress was kept within the anchoring threshold. As the stress increased, the chain segments exhibited migration anchor behavior. When the polymer−substrate interface underwent shear failure, the polymer material section above the heterogeneous interface was preferentially damaged. Heterogeneous interfaces were not prone to tearing, but internal defects in the polymer layers were often preferentially damaged. The Fe with BCC crystal lattice was more suitable for nanoinjection molding than the Al with FCC. Coatings such as ATD/3ATDs contributed positively to the nanoinjection molding and all-directional resistance in failure damage.

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Section: Methodsmentioning

confidence: 99%

Section: Model Constructionmentioning

confidence: 99%

Section: The Adhesion Mechanism Of Heterogeneousmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Adhesive Performance at Polymer–Substrate Interfaces in Nanoinjection Molding: Comprehensive Simulations from Molding to Failure

Zeng,

Liu,

Liu

et al. 2023

ACS Appl. Polym. Mater.

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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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Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

Zhang,

Liu,

Liu

et al. 2024

Chin J Polym Sci

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Enhanced Adhesion Properties of Polymer-Metal Interfaces via Nano-injection Molding: A Study on Molecular Kinematic Mechanisms

Cited by 3 publications

References 38 publications

Adhesive Performance at Polymer–Substrate Interfaces in Nanoinjection Molding: Comprehensive Simulations from Molding to Failure

Adhesive Performance at Polymer–Substrate Interfaces in Nanoinjection Molding: Comprehensive Simulations from Molding to Failure

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

Impact of Carbon Chain Structures in the Backbone on the Flexibility of Modified Polyarylene Sulfide Resins: Molecular Dynamics Simulations and Mesoscopic Analysis

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