Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Nikkhah, Sousa Javan; Moghbeli, Mohammad Reza; Hashemianzadeh, Seyed Majid

doi:10.1016/j.cap.2015.07.007

Cited by 56 publications

(22 citation statements)

References 53 publications

(70 reference statements)

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The neat graphene and surface‐modified graphene with 4.06 NH 2 functional groups per nm 2 were used as the single sheet substrate. Among different functional groups (NH 2 , COOH, OH, and CH 3 ) with different surface densities which were applied to functionalize the graphene surface in our previous work, it was found that NH 2 group with the surface density of 4.06 groups nm −2 resulted in the highest thermodynamic WA between PE chains and the functionalized G . Therefore, the aforementioned functional group density was selected to investigate the effect of G surface functionalization on the PE/G interfacial adhesion strength in a tensile deformation process.…”

Section: Simulation Detailsmentioning

confidence: 99%

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

Nikkhah

Moghbeli

Hashemianzadeh

2016

Macro Theory & Simulations

View full text Add to dashboard Cite

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.

show abstract

Section: Simulation Detailsmentioning

confidence: 99%

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

Nikkhah

Moghbeli

Hashemianzadeh

2016

Macro Theory & Simulations

View full text Add to dashboard Cite

show abstract

“…In most of the nanocomposites, relatively weak vdW interactions act as the interface between nanofiller and polymer matrix. 91,92,[104][105][106][107]185,186,188 To improve the interfacial strength, researchers are trying to chemically functionalize and dope the nanofillers with various chemical groups. Certain authors have concluded in their work that the atomic vacancies and oxidized sp 3 carbon atoms in a GS helps in improving the interfacial properties, but sometime these functionalization is proved detrimental for the mechanical strength of nanofillers.…”

Section: Mechanical and Fracture Propertiesmentioning

confidence: 99%

“…The same research group chemically functionalized the graphene with NH 2 , COOH, CH 3 , and OH groups to study their interaction with PE. 188 The Monte Carlo (MC) algorithm in conjunction with MD was employed by them to determine the thermodynamic WA between constituents. It was inferred from their results that vdW forces and electronegativity of functional groups played a crucial role in determining the WA, as it was found to be directly proportional to the functional group surface density (except for the CH 3 group).…”

Section: Mechanical and Fracture Propertiesmentioning

confidence: 99%

“…For PE matrix, the more is the electronegative functional group attached to graphene more will be the enhancement in T g of nanocomposite. 188 Meanwhile, Liu et al 196 showed the thermodynamic aspects of toughening mechanism in graphene-PE nanocomposite and predicted that graphene has the best toughening efficiency as compared to CNT and C 60 . The reason for this trend was the development of highly oriented and long polymer fibrils by GS that prevents the occurrence of rupture and improves interfacial interaction relative to CNT and C 60 .…”

Section: Thermal Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Verma

Parashar

Packirisamy

2017

WIREs Comput Mol Sci

112

View full text Add to dashboard Cite

Due to their exceptional properties, graphene and hexagonal boron nitride (h‐BN) nanofillers are emerging as potential candidates for reinforcing the polymer‐based nanocomposites. Graphene and h‐BN have comparable mechanical and thermal properties, whereas due to high band gap in h‐BN (~5 eV), have contrasting electrical conductivities. Atomistic modeling techniques are viable alternatives to the costly and time‐consuming experimental techniques, and are accurate enough to predict the mechanical properties, fracture toughness, and thermal conductivities of graphene and h‐BN‐based nanocomposites. Success of any atomistic model entirely depends on the type of interatomic potential used in simulations. This review article encompasses different types of interatomic potentials that can be used for the modeling of graphene, h‐BN, and corresponding nanocomposites, and further elaborates on developments and challenges associated with the classical mechanics‐based approach along with synergic effects of these nano reinforcements on host polymer matrix. This article is categorized under: Molecular and Statistical Mechanics > Molecular Mechanics Structure and Mechanism > Computational Materials Science Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

show abstract

“…Having the outstanding mechanical properties, carbon nanotubes (CNTs) and graphene sheets are considered as great candidates to be used as the reinforcement phase in the nanocomposites. Hence, the physical properties of the nanocomposites have extensively been investigated to make clear their efficiency in improving the properties of the pure materials . Investigating the mechanical properties of the graphene reinforced epoxy, Rafiee et al showed that Young's modulus, tensile strength and mode I fracture toughness of the graphene–epoxy matrix with only 0.1 ± 0.002% weight fraction of the graphene are respectively 31, 40, and 53% larger than the pure epoxy.…”

Section: Introductionmentioning

confidence: 99%

Response of graphene reinforced concrete to the external compressive load: A multiscale approach

Ahmadi

Ansari

Rouhi

2018

Structural Concrete

View full text Add to dashboard Cite

Using a multiscale approach, the critical compressive load of a cylindrical shell made by concrete/graphene nanocomposite is computed. At the first step, using a multiscale method, the elastic modulus of concrete/graphene nanocomposites with different graphene volume percentages and sizes are evaluated. Then, the finite element method is used to obtain the critical compressive load of a cylindrical shell made by the concrete/graphene nanocomposites. It is observed that the elastic modulus and buckling load of the concrete/graphene nanocomposites are reduced by increasing the temperature. It is also shown that when the graphene sheets are directed along the external force, the mechanical properties of the concrete are improved more than the case in which the graphene sheets are randomly directed in the concrete matrix.

show abstract

Investigation of the interface between polyethylene and functionalized graphene: A computer simulation study

Cited by 56 publications

References 53 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

Atomistic modeling of graphene/hexagonal boron nitride polymer nanocomposites: a review

Response of graphene reinforced concrete to the external compressive load: A multiscale approach

Contact Info

Product

Resources

About