Molecular behavior of silicone adhesive at buried polymer interface studied by molecular dynamics simulation and sum frequency generation vibrational spectroscopy

Wu, Yuchen; Lin, Ting; Santos, Elizabeth; Ahn, Dongchan; Marson, Ryan; Sarker, Pranab; Chen, Xiaoyun; Gubbels, Frédéric; Shephard, Nick E.; Mohler, Carol; Wei, Tao; Kuo, Tzu-Chi; Chen, Zhan

doi:10.1039/d4sm00407h

Soft Matter

2024

DOI: 10.1039/d4sm00407h

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Molecular behavior of silicone adhesive at buried polymer interface studied by molecular dynamics simulation and sum frequency generation vibrational spectroscopy

Yuchen Wu,

Ting Lin,

Elizabeth Santos

et al.

Abstract: Molecular behavior of adhesion promoter at buried polymer interfaces has been elucidated using combined studies of molecular dynamics simulations and sum frequency generation vibrational spectroscopy.

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Cited by 4 publications

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Atomistic Simulations of Hydration and Antibiofouling Behavior of Amphiphilic Polymer Brush Surfaces Functionalized with TMAO and Short Fluorocarbon

Qin,

Chen,

Fang

et al. 2024

Langmuir

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Developing fouling-resistant materials is of paramount interest in marine industries and biomedical applications. In this work, we studied the interfacial hydration and surface−protein interactions of the amphiphilic brush surface functionalized with hybrid hydrophilic trimethylamine N-oxide (TMAO) and hydrophobic pentafluoroethyl groups using a combination of atomistic molecular dynamics simulations and free-energy computations. Our results show that while the interfacial hydration density of the amphiphilic surface slightly decreases with the introduction of small fluorocarbons compared to that of the pure TMAO-functionalized surface, the amphiphilic surface remains relatively strong in resisting protein adsorption. The nanosized clustering of hydrophobic fluorine atoms on the top of the amphiphilic brush surface introduces weak protein adsorption; however, due to the strong interfacial hydration and weak hydrophobic interaction, the amphiphilic surface exhibits sufficient antibiofouling activities. Our fundamental studies will be critical for the discovery of marine fouling-resistant coating surfaces.

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Atomistic Simulations of Hydration and Antibiofouling Behavior of Amphiphilic Polymer Brush Surfaces Functionalized with TMAO and Short Fluorocarbon

Qin,

Chen,

Fang

et al. 2024

Langmuir

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Environmental Effects on the Interfacial Chemical Reactions at RTV Silicone–Silica Interfaces

Wu,

Rossi,

Labrague

et al. 2024

Langmuir

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Silicone sealants and adhesives are extensively used in construction, automotive, industrial, and electronic applications because they exhibit excellent mechanical properties, strong adhesion, and good weather resistance. Room-temperature vulcanized (RTV) silicones develop good adhesion to many substrates and do not require heat for curing, which leads to flexible use in many applications. Although it is known that various factors such as relative humidity and temperature affect the curing of the RTV silicone adhesives, the interfacial chemistry that occurs during the curing process is still poorly understood but critical for success in adhesive applications. To address this, sum frequency generation (SFG) vibrational spectroscopy was used to probe the molecular details of the buried interface of the RTV silicone adhesive in situ. Time-dependent SFG experiments were conducted on two polydimethylsiloxane (PDMS) matrices, at three humidity levels, and with two kinds of silica surfaces to investigate the behavior of the methoxy groups at the interface and the impact of environmental conditions on the adhesion mechanism. It was found that both the methoxy groups from methyltrimethoxysilane (MTMS) and methoxy-terminated PDMS could segregate to the interface. The diffusion of MTMS and bulk rearrangement of methoxy-terminated PDMS lead to the segregation and ordering of methoxy groups at the interface. After comparing eight samples cured under different environmental conditions, the reactions of the interfacial methoxy groups were found to be facilitated by both the surface water on silica and moisture from the environment. The silylation treatment on the silica slows the reactions of the interfacial methoxy groups, while the high environmental humidity accelerates the consumption of the interfacial methoxy groups. These findings provide insightful information about the adhesion mechanism of RTV silicone adhesives and accelerate new product development.

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Hydration and Antibiofouling Behavior of Zwitterionic Polycarboxybetaine-Grafted Surfaces Studied with Atomistic Simulations

Qin,

Fang,

Chen

et al. 2024

Langmuir

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Molecular behavior of silicone adhesive at buried polymer interface studied by molecular dynamics simulation and sum frequency generation vibrational spectroscopy

Abstract: Molecular behavior of adhesion promoter at buried polymer interfaces has been elucidated using combined studies of molecular dynamics simulations and sum frequency generation vibrational spectroscopy.

Cited by 4 publications

References 57 publications

Atomistic Simulations of Hydration and Antibiofouling Behavior of Amphiphilic Polymer Brush Surfaces Functionalized with TMAO and Short Fluorocarbon

Atomistic Simulations of Hydration and Antibiofouling Behavior of Amphiphilic Polymer Brush Surfaces Functionalized with TMAO and Short Fluorocarbon

Environmental Effects on the Interfacial Chemical Reactions at RTV Silicone–Silica Interfaces

Hydration and Antibiofouling Behavior of Zwitterionic Polycarboxybetaine-Grafted Surfaces Studied with Atomistic Simulations

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