Adhesion between Graphite and Modified Polyester Surfaces:  A Theoretical Study

Henry, David J.; Yiapanis, George; Evans, Evan; Yarovsky, Irene

doi:10.1021/jp0523524

Cited by 39 publications

(88 citation statements)

References 28 publications

(24 reference statements)

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“…The thermodynamic WA that quantifies the interfacial adhesion between two surfaces can be described as the reversible free energy change for creation of two new free surfaces, which are allowed to reach to an equilibrium state. It is directly related to the value of interaction energy according to the following equation

WA = (\frac{- E_{Inter}_{.}}{A})

where A is the contact area between the PE and G or af G surface. The interaction energy ( E Inter. )…”

Section: Resultsmentioning

confidence: 99%

Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study

Nikkhah

Moghbeli

Hashemianzadeh

2016

Macro Theory & Simulations

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In this paper, molecular dynamics tensile simulations of an amorphous polyethylene/graphene (PE/G) interface are carried out to investigate its adhesion strength. The effect of PE chain length and number and functionalization of G surface on the tensile behavior and interfacial adhesion is studied. The results show that the adhesion strength enhances with increasing chain length and number of the PE chains. In addition, the functionalization of G surface causes an increase in the adhesion strength comparing to unfunctionalized G due to deformation of a larger volume of the PE chains relying on the functionalized G. The contribution of bond length, bond angle, torsional potentials, and nonbonded energy is estimated as a function of interface elongation to clarify the deformation mechanisms within different tensile regions. The energy partitioning results indicate that the elastic, yield, and early postyielding regions are mostly controlled by the nonbonded interactions. However, the dihedral motions of the chains in addition to nonbonded interactions show a significant role in the disentanglement region, a part of postyielding and separation region. Furthermore, the simulation results exhibit how the internal mechanism associated with density profile, chain entanglements, and ordering can be evolved with increasing the interface elongation.

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WA = (\frac{- E_{Inter}_{.}}{A})

where A is the contact area between the PE and G or af G surface. The interaction energy ( E Inter. )…”

Section: Resultsmentioning

confidence: 99%

Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study

Nikkhah

Moghbeli

Hashemianzadeh

2016

Macro Theory & Simulations

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“…Computational simulations at the molecular level will provide a better insight into the intermolecular forces acting at the adhesion interface. Recent computational studies have revealed the importance of hydrogen bonding in the adhesion of polymer–metal (metal oxide) interfaces and polymer–graphite interfaces under atmospheric or wet conditions . We have theoretically investigated adhesion interactions in the epoxy resin–aluminum oxide interface and the epoxy resin–graphite interface, [22,23] both of which are important from the viewpoint of industrial applications and surface science .…”

Section: Introductionmentioning

confidence: 99%

“…Recent computational studies have revealed the importance of hydrogen bonding in the adhesion of polymer-metal (metal oxide) interfaces and polymer-graphite interfaces under atmospheric or wet conditions. [20][21][22][23][24][25][26][27][28][29][30] We have theoretically investigated adhesion interactions in the epoxy resin-aluminum oxide interface [20,21] and the epoxy resin-graphite interface, [22,23] both of which are important from the viewpoint of industrial applications [31] and surface science. [32] In nature, marine mussels strongly adhere to minerals and metal oxide surfaces in seawater by using mussel adhesive proteins containing a catecholic amino acid, called Dopa (3,4-dihydroxyphenyl-L-alanine).…”

Section: Introductionmentioning

confidence: 99%

Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water

2018

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The molecular mechanism of the adhesion between silica surface and epoxy resin under atmospheric conditions is investigated by periodic density‐functional‐theory (DFT) calculations. Slab models of the adhesion interface were built by integrating a fragment of epoxy resin and hydroxylated (0 0 1) surface of α‐cristobalite in the presence of adsorbed water molecules. Effects of adsorbed water on the adhesion interaction are evaluated on the basis of geometry‐optimized structures, adhesion energies, and forces. Calculated results demonstrate that adsorbed water molecules significantly reduce both the adhesion energies and forces of the silica surface–epoxy resin interface. The reduction of adhesion properties can be associated with structural deformation of water molecules confined in the tight space between the adhesive and adherend as well as structural flexibility of the hydrogen‐bonding network in the interfacial region during detachment of the epoxy resin from the hydrophilic silica surface. © 2018 Wiley Periodicals, Inc.

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“…More recently, the COMPASS force-field was used to investigate the interactions of carbon with polyester and silica surfaces. 95,98,116 In one example, 95 the carbon model used was in the form of an ideal graphite basal plane. Values of adhesion strength were attained by monitoring the change in free energy as two surfaces (e.g.…”

Section: Modelling Studies Of Polymer Surfaces and Interfacesmentioning

confidence: 99%

Theoretical Nanoscale Design of Self-Cleaning Coatings

Yiapanis¹,

Henry²,

Evans³

et al. 2011

Nanotechnology in Australia

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I certify that except where due acknowledgment has been made, that the work is that of the candidate alone. This body of work has not been submitted previously, in whole or in part, to qualify for any other academic award. The content of this thesis is the result of work which as been carried out since the official commencement date of the approved research program. Any editorial work, paid or unpaid, carried out by a third party is acknowledged.

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Adhesion between Graphite and Modified Polyester Surfaces: A Theoretical Study

Cited by 39 publications

References 28 publications

Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study

Dynamic Study of Deformation and Adhesion of an Amorphous Polyethylene/Graphene Interface: A Simulation Study

Molecular understanding of the adhesive interactions between silica surface and epoxy resin: Effects of interfacial water

Theoretical Nanoscale Design of Self-Cleaning Coatings

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