Interfacial characterization of functionalized graphene-epoxy composites

2019 ◽  
Vol 54 (5) ◽  
pp. 703-710 ◽  
Author(s):  
Liliana S Melro ◽  
Lars R Jensen
Keyword(s):  
Work Of Adhesion ◽  
Pristine Graphene ◽  
Functionalized Graphene ◽  
Carbonyl Groups ◽  
Graphene Layers ◽  
Work Of Separation ◽  
Dynamics Simulations ◽  
Epoxy Systems ◽  
Interface Behaviour

The interface of graphene/epoxy was studied using molecular dynamics simulations by calculating the work of separation and traction-separation responses in the normal mode. The influence of functionalization of the graphene layers on the traction-separation behaviour was also examined by grafting hydroxyl, carboxyl, and carbonyl groups. It is shown that the magnitude of the maximum traction is clearly larger for functionalized graphene/epoxy systems as compared to pristine graphene. The work of adhesion also shows a clear difference in the interface behaviour of functionalized graphene/epoxy and pristine/epoxy systems with the presence of functional groups generating higher values of work of separation.

scholarly journals Ferroelectric 2D ice under graphene confinement

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Hao-Ting Chin ◽  
Jiri Klimes ◽  
I-Fan Hu ◽  
Ding-Rui Chen ◽  
Hai-Thai Nguyen ◽  
...  
Keyword(s):  
Ferroelectric Properties ◽  
High Resistance State ◽  
Switching Behavior ◽  
Graphene Layers ◽  
Water Ice ◽  
Resistance State ◽  
Dynamics Simulations ◽  
Mechanical Memory ◽  
Transition Voltage

AbstractWe here report on the direct observation of ferroelectric properties of water ice in its 2D phase. Upon nanoelectromechanical confinement between two graphene layers, water forms a 2D ice phase at room temperature that exhibits a strong and permanent dipole which depends on the previously applied field, representing clear evidence for ferroelectric ordering. Characterization of this permanent polarization with respect to varying water partial pressure and temperature reveals the importance of forming a monolayer of 2D ice for ferroelectric ordering which agrees with ab-initio and molecular dynamics simulations conducted. The observed robust ferroelectric properties of 2D ice enable novel nanoelectromechanical devices that exhibit memristive properties. A unique bipolar mechanical switching behavior is observed where previous charging history controls the transition voltage between low-resistance and high-resistance state. This advance enables the realization of rugged, non-volatile, mechanical memory exhibiting switching ratios of 106, 4 bit storage capabilities and no degradation after 10,000 switching cycles.

Characterization of Young’s modulus and thermal conductivity of graphene/epoxy nanocomposites

2018 ◽  
Vol 53 (6) ◽  
pp. 835-847 ◽  
Author(s):  
Tai-Yuan Wang ◽  
Po-Ying Tseng ◽  
Jia-Lin Tsai
Keyword(s):  
Thermal Conductivity ◽  
Young’S Modulus ◽  
Effective Properties ◽  
Young's Modulus ◽  
Micromechanical Model ◽  
Pristine Graphene ◽  
Mechanical And Thermal Properties ◽  
Functionalized Graphene ◽  
Epoxy Nanocomposites ◽  
Dynamics Simulations

Atomistic simulation together with micromechanical analysis was employed to characterize the Young’s modulus and thermal conductivity of graphene/epoxy nanocomposites. Nanocomposites containing pristine graphene, carboxyl (COOH)-functionalized graphene, and COOH- and amine (NH2)-functionalized graphene were considered in the simulations. The effect of atomistic interaction between the graphene and the surrounding epoxy was accounted for in the molecular dynamics simulations and then used to derive the effective properties of graphene. Subsequently, the Young’s modulus and thermal conductivity of nanocomposites containing randomly oriented graphene were modeled using the Mori–Tanaka micromechanical model. The results indicated that the COOH- and NH2-functionalized graphene nanocomposite had superior mechanical and thermal properties to the other two material systems. Moreover, the model predictions were in favorable agreement with the experimental data.

scholarly journals Characterization of design grammar of peptides for regulating liquid droplets and aggregates of FUS

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Kiyoto Kamagata ◽  
Rika Chiba ◽  
Ichiro Kawahata ◽  
Nanako Iwaki ◽  
Saori Kanbayashi ◽  
...  
Keyword(s):  
Amino Acid ◽  
Electrostatic Interactions ◽  
Amyloid Fibrils ◽  
Droplet Formation ◽  
Liquid Droplets ◽  
Proof Of Concept ◽  
Aggregate Formation ◽  
Fused In Sarcoma ◽  
Dynamics Simulations

AbstractLiquid droplets of aggregation-prone proteins, which become hydrogels or form amyloid fibrils, are a potential target for drug discovery. In this study, we proposed an experiment-guided protocol for characterizing the design grammar of peptides that can regulate droplet formation and aggregation. The protocol essentially involves investigation of 19 amino acid additives and polymerization of the identified amino acids. As a proof of concept, we applied this protocol to fused in sarcoma (FUS). First, we evaluated 19 amino acid additives for an FUS solution and identified Arg and Tyr as suppressors of droplet formation. Molecular dynamics simulations suggested that the Arg additive interacts with specific residues of FUS, thereby inhibiting the cation–π and electrostatic interactions between the FUS molecules. Second, we observed that Arg polymers promote FUS droplet formation, unlike Arg monomers, by bridging the FUS molecules. Third, we found that the Arg additive suppressed solid aggregate formation of FUS, while Arg polymer enhanced it. Finally, we observed that amyloid-forming peptides induced the conversion of FUS droplets to solid aggregates of FUS. The developed protocol could be used for the primary design of peptides controlling liquid droplets and aggregates of proteins.

scholarly journals Highly Water Dispersible Functionalized Graphene by Thermal Thiol-Ene Click Chemistry

Materials ◽  
2021 ◽  
Vol 14 (11) ◽  
pp. 2830
Author(s):  
Farzaneh Farivar ◽  
Pei Lay Yap ◽  
Tran Thanh Tung ◽  
Dusan Losic
Keyword(s):  
Click Reaction ◽  
High Water ◽  
Pristine Graphene ◽  
Functionalized Graphene ◽  
Specific Chemical ◽  
Simple Modification ◽  
Water Dispersible ◽  
Chemical Hazards ◽  
Water Dispersibility ◽  
C And N

Functionalization of pristine graphene to achieve high water dispersibility remains as a key obstacle owing to the high hydrophobicity and absence of reactive functional groups on the graphene surface. Herein, a green and simple modification approach to prepare highly dispersible functionalized graphene via thermal thiol-ene click reaction was successfully demonstrated on pristine graphene. Specific chemical functionalities (–COO, –NH2 and –S) on the thiol precursor (L-cysteine ethyl ester) were clicked directly on the sp2 carbon of graphene framework with grafting density of 1 unit L-cysteine per 113 carbon atoms on graphene. This functionalized graphene was confirmed with high atomic content of S (4.79 at % S) as well as the presence of C–S–C and N–H species on the L-cysteine functionalized graphene (FG-CYS). Raman spectroscopy evidently corroborated the modification of graphene to FG-CYS with an increased intensity ratio of D and G band, ID/IG ratio (0.3 to 0.7), full-width at half-maximum of G band, FWHM [G] (20.3 to 35.5) and FWHM [2D] (64.8 to 90.1). The use of ethanol as the reaction solvent instead of common organic solvents minimizes the chemical hazards exposure to humans and the environment. This direct attachment of multifunctional groups on the surface of pristine graphene is highly demanded for graphene ink formulations, coatings, adsorbents, sensors and supercapacitor applications.

Wedge Radius Effects in Mechanical Exfoliation of HOPG: A Molecular Simulation Study

2014 ◽  
Author(s):  
B. Jayasena ◽  
S. Subbiah ◽  
C. D. Reddy
Keyword(s):  
Molecular Dynamics ◽  
Pyrolytic Graphite ◽  
Single Layer ◽  
Layered Material ◽  
Critical Depth ◽  
Graphene Layers ◽  
Highly Ordered Pyrolytic Graphite ◽  
Single Sheet ◽  
Dynamics Simulations ◽  
Atomically Flat

We study the effects of wedge bluntness in mechanically exfoliating graphene layers from highly ordered pyrolytic graphite (HOPG), a layered material. Molecular dynamics simulations show that the layer initiation modes strongly depend on the wedge radius. Force and specific energy signatures are also markedly affected by the radius. Cleaving with a larger wedge radius causes buckling ahead of the wedge; larger the radius more the buckling. A critical depth of insertion of 1.6 A° is seen necessary to cleave a single layer; this is also found to be independent of wedge radius. Hence, with accurate positioning on an atomically flat HOPG surface it is possible to mechanically cleave, using a wedge, a single sheet of graphene even with a blunt wedge.

L-cysteine functionalized graphene quantum dots for sub-ppb detection of As (III)

2021 ◽  
Author(s):  
Md. Farhan Naseh ◽  
Neelam Singh ◽  
Jamilur R. Ansari ◽  
Ashavani Kumar ◽  
Tapan Sarkar ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Quantum Dots ◽  
Room Temperature ◽  
Graphene Quantum Dots ◽  
Optical Characterization ◽  
Functionalized Graphene ◽  
Transmission Electron ◽  
Sensitivity And Selectivity ◽  
Structural Characterizations

Abstract Here, we report functionalized graphene quantum dots (GQDs) for the optical detection of arsenic at room temperature. GQDs with the fluorescence of three fundamental colors (red, green, and blue) were synthesized and functionally capped with L-cysteine (L-cys) to impart selectively towards As (III) by exploiting the affinity of L-cys towards arsenite. The optical characterization of GQDs was carried out using UV-Vis absorption spectroscopy, Fourier transform infrared spectroscopy, and fluorescence spectrometry and the structural characterizations were performed using transmission electron microscopy. The fluorescence results showed instantaneous quenching in intensity when the GQDs came in contact with As (III) for all test concentrations over a range from 0.025 ppb to 25 ppb, which covers the permissible limit of arsenic in drinking water. The experimental results suggested excellent sensitivity and selectivity towards As (III).

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