Micromechanical exfoliation of graphene on the atomistic scale

Sinclair, Robert C.; Suter, James L.; Coveney, Peter V.

doi:10.1039/c8cp07796g

Cited by 92 publications

(40 citation statements)

References 40 publications

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“…Varying numbers of replicas are required to achieve a desired level of precision; for example, of order 25 replicas are typically required for ESMACS studies [25,26], 5 replicas for each λ window within a TIES relative binding free energy calculation [51], a combination of 5 and 10 replicas during the multiple steps required to compute absolute alchemical binding free energies [61] and as many as 40 replicas for some graphene-related MD studies [62]. Many ensemble simulations only vary the velocities in the initial conditions of the replicas [24,25,51,61]; in some cases variations in the initial spatial coordinates are also required [63].…”

Section: Ensemble Averagingmentioning

confidence: 99%

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

et al. 2020

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A central quantity of interest in molecular biology and medicine is the free energy of binding of a molecule to a target biomacromolecule. Until recently, the accurate prediction of binding affinity had been widely regarded as out of reach of theoretical methods owing to the lack of reproducibility of the available methods, not to mention their complexity, computational cost and time-consuming procedures. The lack of reproducibility stems primarily from the chaotic nature of classical molecular dynamics (MD) and the associated extreme sensitivity of trajectories to their initial conditions. Here, we review computational approaches for both relative and absolute binding free energy calculations, and illustrate their application to a diverse set of ligands bound to a range of proteins with immediate relevance in a number of medical domains. We focus on ensemble-based methods which are essential in order to compute statistically robust results, including two we have recently developed, namely thermodynamic integration with enhanced sampling and enhanced sampling of MD with an approximation of continuum solvent. Together, these form a set of rapid, accurate, precise and reproducible free energy methods. They can be used in real-world problems such as hit-to-lead and lead optimization stages in drug discovery, and in personalized medicine. These applications show that individual binding affinities equipped with uncertainty quantification may be computed in a few hours on a massive scale given access to suitable high-end computing resources and workflow automation. A high level of accuracy can be achieved using these approaches.

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Section: Ensemble Averagingmentioning

confidence: 99%

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

et al. 2020

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“…Apart from the development of exfoliation by means of a mechanical strategy, researchers have also combined the mechanical exfoliation with the effect of chemicals, such approach is known as liquid phase exfoliation (LPE). Basically, the used solvents, polymers and surfactants promote the exfoliation process and allow the formation of uniform graphene dispersion. LPE mainly consists of two different graphite exfoliation processes, which either by sonication or shearing forces in a high shear mixture.…”

Section: D Graphene Synthesismentioning

confidence: 99%

From 2D Graphene Nanosheets to 3D Graphene‐based Macrostructures

Firdaus

Berrada

Desforges

et al. 2020

Chemistry An Asian Journal

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The combination of exceptional functionalities offered by 3D graphene‐based macrostructures (GBMs) has attracted tremendous interest. 2D graphene nanosheets have a high chemical stability, high surface area and customizable porosity, which was extensively researched for a variety of applications including CO2 adsorption, water treatment, batteries, sensors, catalysis, etc. Recently, 3D GBMs have been successfully achieved through few approaches, including direct and non‐direct self‐assembly methods. In this review, the possible routes used to prepare both 2D graphene and interconnected 3D GBMs are described and analyzed regarding the involved chemistry of each 2D/3D graphene system. Improvement of the accessible surface of 3D GBMs where the interface exchanges are occurring is of great importance. A better control of the chemical mechanisms involved in the self‐assembly mechanism itself at the nanometer scale is certainly the key for a future research breakthrough regarding 3D GBMs.

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“…However, it is a time-consuming process and thus too inefficient for mass production. A large amount of debris is produced, which burdens the industrial setting with sensitive equipment and imposes high contamination risks [109]. Its low yield is also a limitation and hence considered for scientific studies only.…”

Section: Graphitementioning

confidence: 99%

Synthesis of graphene: Potential carbon precursors and approaches

Yan

Nashath

Chen

et al. 2020

Nanotechnology Reviews

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Graphene is an advanced carbon functional material with inherent unique properties that make it suitable for a wide range of applications. It can be synthesized through either the top–down approach involving delamination of graphitic materials or the bottom–up approach involving graphene assembly from smaller building units. Common top–down approaches are exfoliation and reduction while bottom–up approaches include chemical vapour deposition, epitaxial growth, and pyrolysis. A range of materials have been successfully used as precursors in various synthesis methods to derive graphene. This review analyses and discusses the suitability of conventional, plant- and animal-derived, chemical, and fossil precursors for graphene synthesis. Together with its associated technical feasibility and economic and environmental impacts, the quality of resultant graphene is critically assessed and discussed. After evaluating the parameters mentioned above, the most appropriate synthesis method for each precursor is identified. While graphite is currently the most common precursor for graphene synthesis, several other precursors have the potential to synthesize graphene of comparable, if not better, quality and yield. Thus, this review provides an overview and insights into identifying the potential of various carbon precursors for large-scale and commercial production of fit-for-purpose graphene for specific applications.

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Micromechanical exfoliation of graphene on the atomistic scale

Abstract: We report the exfoliation mechanism of graphene nanoflakes with different adhesive tapes, using molecular dynamics and a new forcefield for graphene: GraFF.

Cited by 92 publications

References 40 publications

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

Rapid, accurate, precise and reproducible ligand–protein binding free energy prediction

From 2D Graphene Nanosheets to 3D Graphene‐based Macrostructures

Synthesis of graphene: Potential carbon precursors and approaches

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