The dynamics of 4-cyano-4-n-pentylbiphenyl (5CB) mesogen molecules located between graphene layers—MD study

Gwizdała, W.; Gorny, Krzysztof R.; Gburski, Z.

doi:10.1016/j.saa.2010.08.040

Cited by 12 publications

(4 citation statements)

References 14 publications

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“…This result is confirmed by experimental and theoretical studies, 14,15 including the method of molecular dynamic, 16,17 liquid crystal phase 4-cyano-4 0 -n-pentylbiphenyl, and other molecules. Under the influence of an external field, whose strength was defined by the Onsager's model, the equilibrium geometry of the dimers was transformed.…”

Section: Cb5 Dimers In the External Electric Fieldsupporting

confidence: 65%

Dimerization of 4-cyano-4′-n-pentylbiphenyl in vacuum and under constant electric field

Andreeva

Bedrina

Егоров

2015

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

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Section: Cb5 Dimers In the External Electric Fieldsupporting

confidence: 65%

Dimerization of 4-cyano-4′-n-pentylbiphenyl in vacuum and under constant electric field

Andreeva

Bedrina

Егоров

2015

Journal of Vacuum Science &Amp; Technology B, Nanotechnology and Microelectronics: Materials, Processing, Measurement, and Phen

View full text Add to dashboard Cite

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“…In order to avoid excessive computational cost, these interatomic interactions are restricted within a cut-off distance, described with a function f c provided in Eq. (12).…”

Section: Interatomic Potentials For Nanofillersmentioning

confidence: 99%

“…Two of the hottest and widely exploited nanomaterials in the present arena are graphene and hexagonal boron nitride (h‐BN) nanofillers . Graphene (Figure (a)), a superior allotrope of carbon, has exceptional mechanical strength, electrical conductivity, thermal conductivity, tribology, flame retardancy, optical transparency, and stable thermal, chemical and electrochemical properties . Major applications of graphene include hydrogen storage, electromagnetic shielding, energy storage devices as anode materials of metal‐ion batteries, photonics, electrode additive material, gas barrier, biomedical, green catalyst, bio‐nanotechnology, lasers protection, desalination membrane, quantum dot and dye‐sensitized solar cells .…”

Section: Introductionmentioning

confidence: 99%

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

Verma

Parashar

Packirisamy

2017

WIREs Comput Mol Sci

106

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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

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“…Since the rod-shaped molecules of 5CB tend to be arranged along the surface of the nanostructure that graphene provides [30,31,32], the alternate positions on the hexagons within the graphene surface and the alkyl chains of 5CB geometrically match well [33]. Therefore, when graphene is added to 5CB, 5CB molecules will be adsorbed on graphene [34]. However, few studies have been carried out to achieve the good dispersion of graphene and improve the lubricating performance of lubricants by using the adsorption between lubricating molecules and graphene.…”

Section: Introductionmentioning

confidence: 99%

Lubrication Performance of Graphene as Lubricant Additive in 4-n-pentyl-4′-cyanobiphyl Liquid Crystal (5CB) for Steel/Steel Contacts

Xiao

et al. 2018

Materials

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The lubrication performance of graphene used as additive in 4-n-pentyl-4′-cyanobiphyl liquid crystal (5CB) for steel/steel contacts was studied on a ball-on-plate tribotester. The friction test results show that when the graphene content in the 5CB was 0.15 wt.%, and the lubricant and friction pairs were heated to 44–46 °C before friction tests, the lubrication performance of the 5CB was most improved. Compared with pure 5CB, 5CB+0.15 wt.% graphene suspension reduced the friction coefficient and wear scar diameter by up to 70.6% and 41.3%, respectively. The lubrication mechanisms have been tentatively proposed according to the test results. We speculate that the excellent lubrication performance of graphene/5CB suspensions may be attributed to the low shear resistance adsorption layer formed by graphene and 5CB molecules on the sliding surfaces. As the protective layer, it not only prevents direct contact between the rough sliding surfaces but also is easy to slide.

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The dynamics of 4-cyano-4-n-pentylbiphenyl (5CB) mesogen molecules located between graphene layers—MD study

Cited by 12 publications

References 14 publications

Dimerization of 4-cyano-4′-n-pentylbiphenyl in vacuum and under constant electric field

Dimerization of 4-cyano-4′-n-pentylbiphenyl in vacuum and under constant electric field

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

Lubrication Performance of Graphene as Lubricant Additive in 4-n-pentyl-4′-cyanobiphyl Liquid Crystal (5CB) for Steel/Steel Contacts

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