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Abstract

Polymer adhesives are widely used in daily applications and in industry owing to their flexibility and overall non-toxicity, particularly in interfacial adhesion. The spreading of polymer adhesives on adherend is one of the essential considerations for the interfacial adhesion of polymer adhesives, which is strongly related to their wetting behaviors. While relationships between polymer microstructure and adhesion have been investigated in previous studies, it remains challenging to unveil the effect of polymer microstructure on wettability. To address this issue, here we utilize coarse-grained molecular dynamics (CGMD) simulations to systematically elucidate how the wettability of a polymer adhesive droplet on a surface depends on bending stiffness. The wetting dynamics and the contact angle are studied to show the evolution of morphology of droplets during the wetting process. The results indicate the wettability is weakened by the increase of bending stiffness of polymer chain. Detailed thermodynamic property analysis is further conducted, revealing that the adhesion between the polymer droplet and substrate deteriorates due to the decline of wettability. Interestingly, we observe such deterioration becomes more significant by both increasing the temperature and decreasing the bending stiffness. Our study sheds light on the dependence of chain bending stiffness and temperature on the wetting behavior of polymer adhesive droplets, and offers insights, which, upon experimental validation can then be used for the design of adhesives or hydrogels.

Keywords

Polymer adhesives coarse-grained molecular dynamics contact angle bending stiffness

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References

Yuk

Varela

Nabzdyk

, et al. Dry double-sided tape for adhesion of wet tissues and devices. Nature 2019; 575: 169–174.

Yang

Steck

Bai

, et al. Topological adhesion II. Stretchable adhesion. Extreme Mech Lett 2020; 40: 100891.

Zhang

Gao

Yang

, et al. Fatigue-resistant adhesion I. Long-chain polymers as elastic dissipaters. Extreme Mech Lett 2020; 39:100813.

Jin

López Barreiro

Martin-Martinez

, et al. Improving the performance of pressure sensitive adhesives by tuning the crosslinking density and locations. Polymer 2018; 154: 164–171.

López Barreiro

Jin

Martin-Martinez

, et al. Molecular dynamics study of the mechanical properties of polydisperse pressure-sensitive adhesives. Int J Adhes Adhes 2019; 92: 58–64.

Xia

Hsu

Keten

. Dependence of polymer thin film adhesion energy on cohesive interactions between chains. Macromolecules 2014; 47: 5286–5294.

Zhang

DeBenedictis

Keten

. Cohesive and adhesive properties of crosslinked semiflexible biopolymer networks. Soft Matter 2019; 15: 3807–3816.

Wake

. Theories of adhesion and uses of adhesives: a review. Polymer 1977; 19: 291–308.

Heinzmann

Weder

de Espinosa

. Supramolecular polymer adhesives: advanced materials inspired by nature. Chem Soc Rev 2016; 45: 342–358.

10.

Khan

Poh

. Natural rubber-based pressure-sensitive adhesives: a review. J Polym Environ 2011; 19: 793–811.

11.

Zhang

Guo

, et al. Combat biofouling with microscopic ridge-like surface morphology: a bioinspired study. J R Soc Interf 2018; 15: 20170823.

12.

Hadjiconstantinou

. A molecular view of Tanner’s law: molecular dynamics simulations of droplet spreading. J Fluid Mech 2003; 497: 123–132.

13.

Hung

S-W

Hsiao

P-Y

Chen

C-P

, et al. Wettability of graphene-coated surface: free energy investigations using molecular dynamics simulation. J Phys Chem C 2015; 119: 8103–8111.

14.

Sedighi

Murad

Aggarwal

. Molecular dynamics simulations of nanodroplet spreading on solid surfaces, effect of droplet size. Fluid Dyn Res 2010; 42: 035501.

15.

Taherian

Marcon

van der Vegt

, et al.

What is the contact angle of water on graphene?

Langmuir 2013; 29: 1457–1465.

16.

Yaghoubi

Foroutan

. Molecular investigation of the wettability of rough surfaces using molecular dynamics simulation. Phys Chem Chem Phys 2018; 20: 22308–22319.

17.

Cao

Stevens

Dobrynin

. Elastocapillarity: adhesion and wetting in soft polymeric systems. Macromolecules 2014; 47: 6515–6521.

18.

Mensink

LIS

Snoeijer

de Beer

. Wetting of polymer brushes by polymeric nanodroplets. Macromolecules 2019; 52: 2015–2020.

19.

Yuan

Zhao

. Precursor film in dynamic wetting, electrowetting, and electro-elasto-capillarity. Phys Rev Lett 2010; 104: 246101.

20.

Song

Fan

, et al. Wetting behaviors of a nano-droplet on a rough solid substrate under perpendicular electric field. Nanomaterials 2018; 8: 340.

21.

Grest

Kremer

. Molecular dynamics simulation for polymers in the presence of a heat bath. Phys Rev A 1986; 33: 3628–3631.

22.

Abberton

Kröger

, et al. Challenges in multiscale modeling of polymer dynamics. Polymers 2013; 5: 751–832.

23.

Huang

Bhattacharya

Binder

. Conformations, transverse fluctuations, and crossover dynamics of a semi-flexible chain in two dimensions. J Chem Phys 2014; 140: 214902.

24.

Zhang

Peng

Liu

, et al. The persistence length of semiflexible polymers in lattice monte carlo simulations. Polymers 2019; 11: 295.

25.

Heine

Grest

Webb

3rd . Spreading dynamics of polymer nanodroplets. Phys Rev E 2003; 68: 061603.

26.

Plimpton

. Fast parallel algorithms for short-range molecular dynamics. J Comput Phys 1995; 117: 1–19.

27.

Stukowski

. Visualization and analysis of atomistic simulation data with OVITO–the open visualization tool. Modell Simul Mater Sci Eng 2010; 18: 018012.

28.

Hsu

Kremer

. A coarse-grained polymer model for studying the glass transition. J Chem Phys 2019; 150: 091101.

29.

Ness

Palyulin

Milkus

, et al. Nonmonotonic dependence of polymer-glass mechanical response on chain bending stiffness. Phys Rev E 2017; 96: 030501.

30.

Tsige

Taylor

. Simulation study of the glass transition temperature in poly(methyl methacrylate). Phys Rev E 2002; 65: 021805.

31.

Werder JHW

Jaffe

Halicioglu

, et al. On the water−carbon interaction for use in molecular dynamics simulations of graphite and carbon nanotubes. J Phys Chem B 2003; 107: 1345–1352.

32.

Ritos

Dongari

Borg

, et al. Dynamics of nanoscale droplets on moving surfaces. Langmuir 2013; 29: 6936–6943.

33.

Zhang

Borg

Sefiane

, et al. Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation. Phys Rev E 2015; 92: 052403.

34.

Ullah

Kim

. Porous polymer coatings on metal microneedles for enhanced drug delivery. R Soc Open Sci 2018; 5: 171609.

35.

Zwanzig

. High-temperature equation of state by a perturbation method. ii. polar gases. J Chem Phys 1955; 23: 1915.

36.

Park

Schulten

. Calculating potentials of mean force from steered molecular dynamics simulations. J Chem Phys 2004; 120: 5946–5961.

37.

Kumar

Errington

. Wetting behavior of water near nonpolar surfaces. J Phys Chem C 2013; 117: 23017–23026.

38.

Taherian

Leroy

van der Vegt

. Interfacial entropy of water on rigid hydrophobic surfaces. Langmuir 2013; 29: 9807–9813.

39.

Min

Rammohan

Lee

, et al. Computational approaches for investigating interfacial adhesion phenomena of polyimide on silica glass. Sci Rep 2017; 7: 10475.

40.

Jarzynski

. Nonequilibrium equality for free energy differences. Phys Rev Lett 1997; 78: 2690.

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Wetting characteristics of polymer adhesives with different chain bending stiffness

Abstract

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