Mechanical characterization of interfaces in epoxy-clay nanocomposites by molecular simulations

Chen, Y.; Chia, Julian Yan Hon; Su, Zhou; Tay, T.E.; Tan, V.B.C.

doi:10.1016/j.polymer.2012.11.040

Cited by 42 publications

(24 citation statements)

References 28 publications

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“…The mechanisms for the enhanced mechanical properties by longer alkyl chains, however, are distinct from the effects of fluorination. Unlike the increased binding energy between additives induced by fluorination, it has been reported that binding energy is insensitive to the alkyl chain length . Instead, molecular dynamics simulations have shown that, while stretched, molecules with longer alkyl chains maintain stronger intermolecular interactions at larger stretching distance before being fully separated, whereas molecules with shorter alkyl chains will be fully separated after a shorter stretching distance .…”

Section: Enhancing Mechanical Stability and Optoelectronic Propertiesmentioning

confidence: 98%

“…Unlike the increased binding energy between additives induced by fluorination, it has been reported that binding energy is insensitive to the alkyl chain length . Instead, molecular dynamics simulations have shown that, while stretched, molecules with longer alkyl chains maintain stronger intermolecular interactions at larger stretching distance before being fully separated, whereas molecules with shorter alkyl chains will be fully separated after a shorter stretching distance . Increased interaction with longer alkyl chain lengths induces larger energy dissipation processes during cohesive fracture, leading to higher G c values, and the plastic energy dissipation results from lower stiffness of the alkyl chains compared to the perovskite.…”

Section: Enhancing Mechanical Stability and Optoelectronic Propertiesmentioning

confidence: 99%

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Influence of Bulky Organo‐Ammonium Halide Additive Choice on the Flexibility and Efficiency of Perovskite Light‐Emitting Devices

Zhao

Rolston

Lee

et al. 2018

Adv Funct Materials

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Perovskite light-emitting diodes (LEDs) require small grain sizes to spatially confine charge carriers for efficient radiative recombination. As grain size decreases, passivation of surface defects becomes increasingly important. Additionally, polycrystalline perovskite films are highly brittle and mechanically fragile, limiting their practical applications in flexible electronics. In this work, the introduction of properly chosen bulky organo-ammonium halide additives is shown to be able to improve both optoelectronic and mechanical properties of perovskites, yielding highly efficient, robust, and flexible perovskite LEDs with external quantum efficiency of up to 13% and no degradation after bending for 10 000 cycles at a radius of 2 mm. Furthermore, insight of the improvements regarding molecular structure, size, and polarity at the atomic level is obtained with first-principles calculations, and design principles are provided to overcome trade-offs between optoelectronic and mechanical properties, thus increasing the scope for future highly efficient, robust, and flexible perovskite electronic device development.

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Section: Enhancing Mechanical Stability and Optoelectronic Propertiesmentioning

confidence: 98%

Section: Enhancing Mechanical Stability and Optoelectronic Propertiesmentioning

confidence: 99%

Influence of Bulky Organo‐Ammonium Halide Additive Choice on the Flexibility and Efficiency of Perovskite Light‐Emitting Devices

Zhao

Rolston

Lee

et al. 2018

Adv Funct Materials

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show abstract

“…Epoxy/clay nanocomposites with low clay concentrations exhibit markedly improved mechanical strength, thermal stability, permeability, and flammability compared to pristine epoxy matrices and traditional micro/macro composites. The superior performance of the epoxy/clay composites arises from the ultra high interface/volume ratio in the nanocomposites, resulting from the nanometer scale clay particles dimensions [115][116][117][118].…”

Section: Epoxy/clay Nanocompositesmentioning

confidence: 99%

Synthesis and application of epoxy resins: A review

Jin

Park

2015

Journal of Industrial and Engineering Chemistry

1,580

612

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“…Molecular simulation is an approach to deeply understand different phenomena in molecular scale . This simulation method is useful to investigate surface phenomena on molecular level and predict mechanical properties of interfaces with nanometer thickness . Progress of molecular dynamics (MD) simulations based on atomic and molecular motions has proposed opportunities for interface probing.…”

Section: Introductionmentioning

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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Mechanical characterization of interfaces in epoxy-clay nanocomposites by molecular simulations

Cited by 42 publications

References 28 publications

Influence of Bulky Organo‐Ammonium Halide Additive Choice on the Flexibility and Efficiency of Perovskite Light‐Emitting Devices

Influence of Bulky Organo‐Ammonium Halide Additive Choice on the Flexibility and Efficiency of Perovskite Light‐Emitting Devices

Synthesis and application of epoxy resins: A review

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

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