Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations

Hanson, Ben; Hofmann, John; Pasquinelli, Melissa A.

doi:10.1021/acsami.6b01851

Cited by 13 publications

(12 citation statements)

References 29 publications

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“…Depending on the pH of the solution, APS can react with the glass surface through both of its functional groups, resulting in different APS attachment orientations , and thus different final material surface properties. Therefore, protonation state of the surface −OH and their surface density are key parameters, that control reactivity toward coupling agents and polymers, − adhesion, adsorption, and the surface complexing properties of the glass. These are important parameters in the development of glass and fiber containing composite materials.…”

Section: Introductionmentioning

confidence: 99%

Surface Reactivity and Dissolution Properties of Alumina–Silica Glasses and Fibers

Okhrimenko

Nielsen

Lakshtanov

et al. 2020

ACS Appl. Mater. Interfaces

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The ability of bulk glass and fibers to react in aqueous solution, with organic polymers and coupling agents, depends on the surface charge, reactivity, and adsorption properties of the glass surface, i.e. the character and density of surface −OH groups, whereas glass and fiber chemical stability and biosolubility depend on the resistance to dissolution. If glass dissolution products are accumulated in a media, they can change the surface properties by specific adsorption. We determined the −OH surface concentration, reactivity, adsorption, and dissolution properties of aluminosilicate glasses containing various modifiers and compared the results with the behavior of complex mineral wool fibers. Using proton consumption and element release from batch surface titration experiments, over the range 5 < pH < 10, surface −OH adsorption properties were modeled with the FITEQL program. During titration, network modifiers in the glass subsurface are preferentially replaced by protons, resulting in cation accumulation in the solution and formation of a leached layer enriched with Si on the solid. The behavior of Al was different. At 5 < pH < 9, only very small amounts of Al were found in the leachates, which can be explained by almost complete Al adsorption as stable surface complexes, i.e. >XOAl(OH)2 (where X = Si or Al and > represents the surface). At pH > 9, divalent cations adsorbed specifically, as >XOMe+ complexes (Me = Ca or Mg). This deeper understanding of the surface behavior of glasses and fibers is important for the design of composite materials, for applications in biology and medicine and in materials production in general, as well as for understanding natural processes, such as global uptake estimates of CO2 during rock weathering.

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Section: Introductionmentioning

confidence: 99%

Surface Reactivity and Dissolution Properties of Alumina–Silica Glasses and Fibers

Okhrimenko

Nielsen

Lakshtanov

et al. 2020

ACS Appl. Mater. Interfaces

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“…When the temperature is lower than the glass transition temperature, the movement of the chain segments is limited and the free volume remains constant due to low‐temperature freezing. Relatively, when the temperature is higher than the glass transition temperature, the free volume increases significantly due to the increase of molecular vibration amplitude 25–27 . On the volume‐temperature curve of CIIR composite, two lines with unequal slopes intersect, and the temperature corresponding to the sharp point is the glass transition temperature of CIIR composite.…”

Section: Resultsmentioning

confidence: 99%

Molecular dynamics simulation for chlorinated butyl rubber composite reinforced by dendritic amino‐terminated aromatic polyamide

Lan

Song

Wang

2022

Polymers for Advanced Techs

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In this study, we explore the application of dendrimers in damping modification of chlorinated butyl rubber (CIIR) through molecular dynamics simulation. The dendrimer is dendritic polyamide G2 with polar end groups. The results showed that the composite with 9‐equivalent of G2 exhibited significant damping characteristics. The small difference of solubility indicates that G2 had good compatibility with CIIR. The cohesive energy density and bonding energy are improved. Under the same external force, the hydrogen bond consumes more energy. Besides, the maximum free volume fraction also decreased. The molecular chains of G2/CIIR (9/91) were closer. Thus, the internal friction increased and damping performance was enhanced. In terms of the mechanical properties, the elastic stiffness tensors of the material were almost constant. The glass transition temperature moved to the low‐temperature region. This may indicate a better damping performance in the low‐temperature environment. This study provides a basis for improving CIIR damping performance by using dendrimer.

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“…In addition to a homopolymer, adhesion of copolymer on the glass surface was studied by Hanson et al [ 39 ]. In this work, adhesion of polyester copolymer on soda-lime glass was calculated depending on the composition ratio of ethylene glycol (EG) to cyclohexanedimethanol (CHDM).…”

Section: Mechanism Analysis On Interfacial Interactionsmentioning

confidence: 99%

Review on Interfacial Bonding Mechanism of Functional Polymer Coating on Glass in Atomistic Modeling Perspective

Park

Lee

2021

Polymers

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Atomistic modeling methods are successfully applied to understand interfacial interaction in nanoscale size and analyze adhesion mechanism in the organic–inorganic interface. In this paper, we review recent representative atomistic simulation works, focusing on the interfacial bonding, adhesion strength, and failure behavior between polymer film and silicate glass. The simulation works are described under two categories, namely non-bonded and bonded interaction. In the works for non-bonded interaction, three main interactions, namely van der Waals interaction, polar interaction, and hydrogen bonds, are investigated, and the contributions to interfacial adhesion energy are analyzed. It is revealed that the most dominant interaction for adhesion is hydrogen bonding, but flexibility of the polymer film and modes of adhesion measurement test do affect adhesion and failure behavior. In the case of bonded interactions, the mechanism of covalent silane bond formation through condensation and hydrolysis process is reviewed, and surface reactivity, molecular density, and adhesion properties are calculated with an example of silane functionalized polymer. Besides interfacial interactions, effects of external conditions, such as surface morphology of the glass substrate and relative humidity on the adhesion and failure behavior, are presented, and modeling techniques developed for building interfacial system and calculating adhesion strengths are briefly introduced.

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Influence of Copolyester Composition on Adhesion to Soda-Lime Glass via Molecular Dynamics Simulations

Cited by 13 publications

References 29 publications

Surface Reactivity and Dissolution Properties of Alumina–Silica Glasses and Fibers

Surface Reactivity and Dissolution Properties of Alumina–Silica Glasses and Fibers

Molecular dynamics simulation for chlorinated butyl rubber composite reinforced by dendritic amino‐terminated aromatic polyamide

Review on Interfacial Bonding Mechanism of Functional Polymer Coating on Glass in Atomistic Modeling Perspective

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