MD simulation analysis of the anchoring behavior of injection-molded nanopits on polyphenylene sulfide/Cu interface

Li, Hongchen; Cai, Zimo; Zhou, Feng

doi:10.1080/09276440.2021.1949102

Cited by 11 publications

(7 citation statements)

References 34 publications

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“…Zhou et al , investigated the wetting behavior of polymers and the effects of different surface structures of aluminum on interfacial interaction by using the MD method, whereas which type of interaction is not specifically mentioned. As for the polyphenylene sulfide (PPS)–copper interface obtained by nanoinjection, MD simulation conducted by Li et al showed that nanopits with slope or rounded boundaries were beneficial to interactive behavior and bonding performance. Additionally, Rout et al applied fully atomistic MD simulations to gain insights into the interface of non-polar polypropylene (PP)-Al joints prepared by mechanical friction.…”

Section: Introductionmentioning

confidence: 99%

Chemical Reaction and Bonding Mechanism at the Polymer–Metal Interface

Zou

Chen

Yao

et al. 2022

ACS Appl. Mater. Interfaces

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Polymer–metal hybrid structures have attracted significant attention recently due to their advantage of great weight reduction and excellent integrated physical/chemical properties. However, due to great physicochemical differences between polymers and metals, obtaining an interface with high bonding strength is a challenge, which makes it critically important to clarify the underlying bonding mechanisms. In the present research, we focused on revealing the underlying bonding mechanisms of a laminated Cr-coated steel-ethylene acrylic acid (EAA) strip prepared by hot roll bonding from the microscale to the molecular scale with experimental evidence. The microscale mechanical interlocking was analyzed and proven by scanning white light interferometry and scanning electron microscopy (SEM) by means of observing the surface and cross-sectional morphologies. Additionally, interfacial phases and chemical compositions were analyzed by transmission electron microscopy (TEM) and energy-dispersive X-ray spectroscopy (EDX). More directly and effectively, the interface was successfully exposed for X-ray photoelectron spectroscopy (XPS) analysis. Combined with time-of-flight secondary ion mass spectroscopy (ToF-SIMS) and depth profiling analysis, the formation of −(O)C–O–Cr and −C–(O–Cr)2 covalent bonds through chemical reactions at the interface between −COOH and Cr2O3 was verified. Based on these characterization results, interfacial bonding mechanisms for the laminated Cr-coated steel-EAA strip were clearly identified to be chemical bonding and micromechanical interlocking, along with hydrogen bonding, which were all demonstrated with solid experimental evidence. In addition, 3D-render view and cross-section images of typical ion fragments at the interface were used to reveal the interfacial structure more comprehensively. The contributions of hydrogen bonds and covalent bonds to the interface were evaluated and compared for the first time. This study provides both methodological and theoretical guidance for investigating and understanding interfacial bonding formation in polymer–metal hybrid structures.

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Section: Introductionmentioning

confidence: 99%

Chemical Reaction and Bonding Mechanism at the Polymer–Metal Interface

Zou

Chen

Yao

et al. 2022

ACS Appl. Mater. Interfaces

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“…Figure 5 displays the variation of polymer filling ratio [ 33 ] in different polymer‐Al systems. PE and PA6 layers possessed good filling performance.…”

Section: Resultsmentioning

confidence: 99%

Molecular dynamics simulation study of the joining strength of different polymer‐aluminum heterointerfaces in nano‐injection molding

Zhu

Liang

et al. 2022

Polymer Engineering & Sci

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Nano-injection molding has been widely used in polymer-metal integrated structures. This study aimed to investigate the joining strength and bonding mechanism between polymer-metal interfaces, as well as the interfacial interactions and joining properties with molecular dynamics methods. Besides, six polymer-aluminum interface systems in 5.4 Â 5.4 Â 12.5 nm cuboids composed of aluminum, polymer, and vacuum layers (from bottom to top) were constructed. The joining strength and flow behavior were explored by calculating the interfacial energy, filling rate, gyration radius, and pullout force. The effects of nano-cavity shape and non-bonding interaction strength on the separation process were analyzed. The simulation results demonstrated that during the filling process, the polymer molecular chains slipped and flowed along the inner wall of the nano-cavity, and the filling behavior depended largely on the fluidity and filling rate of the polymer. During the separation process, the polymer chains close to the aluminum matrix were stretched, the polymer chains far from the interface were relatively stable, and residual polymer molecular chains were observed near the interface. The interface joining primarily contributed to the interaction energy. Additionally, the formed mechanical interlocking effect further enhanced the joining strength when the nano-cavity was in a "T" shape, providing a reference value for the nano-injection time and dwell time.

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“…Thus, an appropriate match between the polymer molecular weight and nanostructure size is important. Theoretical researchers have often set the number of repeat units of PPS to 15 [20,62] and 50 [31], and that of PMMA to 2, 10, and 50 [26]. These values are far smaller than those used in practice.…”

Section: Effect Of the Pps Molecular Weight On The Replication Qualitymentioning

confidence: 99%

“…Most research on nano-injection moulding has focused on developing surface treatment methods [3][4][5][6][7][8][9][10][11] for roughening the metal surface in a way that improves the adhesion between the polymer matrix and metal [12]. Many complex and fine nanostructures have been fabricated on metal surfaces, such as holes [13], crevices [14], pores [3,[15][16][17][18], concaves [16], pillars [19], pits [20], grooves [21], and cavities [12,22,23]. The joint strength of polymer/metals is greatly enhanced by the strong interaction energies and anchoring effects generated by polymer flow into the nanostructures [6,7,24].…”

Section: Introductionmentioning

confidence: 99%

Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding

Jiao,

2024

Modelling Simul. Mater. Sci. Eng.

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Many polymers have been used to design polymer/metal composite structures with high bond strength through nano-moulding technology. However, whether high-molecular-weight polymers flow deeply into nanostructures and whether polymer entanglement hinders complete infiltration remain contentious issues in theoretical studies. In this study, the effects of the injection pressure, molecular weight of the semi-rigid polymer [polyphenylene sulfide (PPS)], and nanostructure size of the metal surface on the replication quality were investigated by molecular dynamics simulations. Increasing the injection pressure and polymer molecular weight increased the replication quality at practical temperatures. PPS with various chain lengths could completely infiltrate the nanopores. The nanostructure size of the metal surface was weakly negatively correlated with the filling rate, but it was substantially negatively correlated with the infiltration behaviour of the entire PPS chain. The reasons for infiltration of long-chain PPS and the steady evolution of the entanglement density were investigated. The steady entanglement density of PPS indicates that entanglement is not the main reason for the low filling rate. From the mobility of a single chain, the PPS chain flows into nanopores in a snake-like fashion. These results provide new insights to improve the adhesion strength between polymers and metals in nano-injection moulding.

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MD simulation analysis of the anchoring behavior of injection-molded nanopits on polyphenylene sulfide/Cu interface

Cited by 11 publications

References 34 publications

Chemical Reaction and Bonding Mechanism at the Polymer–Metal Interface

Chemical Reaction and Bonding Mechanism at the Polymer–Metal Interface

Molecular dynamics simulation study of the joining strength of different polymer‐aluminum heterointerfaces in nano‐injection molding

Simulating the replication and entanglement of semi-rigid polymers in nano-injection moulding

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