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Graphene oxide is a rising star among 2D materials, yet its interaction with liquid water remains a fundamentally open question: experimental characterization at the atomic scale is difficult, and modelling by classical approaches cannot…
Hydration properties of graphene oxide (GO) are essential for most of its potential applications. In this work, we employ atomistic molecular dynamics simulations to investigate seven GO compositions with different levels of oxygenation.…
Since the discovery of graphene oxide (GO), the most accessible of the precursors of graphene, this material has been widely studied for applications in science and technology. In this work, we describe a procedure to obtain GO dispersions…
Previous studies indicate that the properties of graphene oxide (GO) can be significantly improved by enhancing its graphitic domain size through thermal diffusion and clustering of functional groups. Remarkably, this transition takes place…
Here we describe a computational study undertaken in an effort to elucidate the reaction mechanisms behind the experimentally observed oxidations and hydrations catalyzed by graphene oxide (GO). Using the oxidation of benzyl alcohol to…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
Separation of salt ions from seawater using graphene oxide (GO) membrane is an emerging desalination method. Here, we investigate the dynamic behavior of water, sodium, and chloride ions inside GO membrane using a computational approach.…
We report an in-depth study of the reduction of graphene oxide (GO) by in-situ thermal transmission electron microscopy (TEM) analysis. In-situ heating high-resolution TEM (HRTEM) imaging and electron energy-loss spectroscopy (EELS)…
Hydration or interfacial water present in biomolecules and inorganic solids have been shown to exhibit a dynamical transition upon supercooling. However, an understanding of the extent of the underlying surface hydrophilicity as well as the…
Graphene oxide (GO), the functionalized graphene with oxygenated groups (mainly epoxy and hydroxyl), has attracted resurgent interests in the past decade owing to its large surface area, superior physical and chemical properties, and easy…
Low-density, highly porous graphene/graphene oxide (GO) based-foams have shown high performance in energy absorption applications, even under high compressive deformations. In general, foams are very effective as energy dissipative…
When it is oxidized, graphite can be easily exfoliated forming graphene oxide (GO). GO is a critical intermediate for massive production of graphene, and it is also an important material with various application potentials. With many…
A novel concept of membrane process in thermal-driven system is proposed for water desalination. By means of molecular dynamics simulations, we show fast water transport through graphene galleries at a temperature gradient. Water molecules…
Precise characterization of the graphene/water interface has been hindered by experimental inconsistencies and limited molecular-level access to interfacial structures. In this work, we present a novel integrated computational approach that…
Graphene oxide (GO) holds significant promise for electronic devices and nanocomposite materials. A number of models were proposed for GO structure, combining carboxyl, hydroxyl, carbonyl and epoxide groups at different locations. The…
In this study, we use our recently prepared graphene oxide (GO) with an almost intact {\sigma}-framework of C-atoms (ai-GO) to probe the thermal stability of the carbon framework for the first time. Ai-GO exhibits few defects only by…
Graphene oxide (GO) exhibits rich chemical heterogeneity that strongly influences its structural, thermal, and mechanical properties, yet quantitatively linking reduction chemistry to heat transport remains challenging. In this work, we…
Efficient heat management and control in optical devices, facilitated by advanced thermo-optic materials, is critical for many applications such as photovoltaics, thermal emitters, mode-locked lasers, and optical switches. Here, we…
Experimental evidences have shown that graphene oxide (GO) can be impermeable to liquids, vapors and gases, while it allows a fast permeation of water molecules. The understanding of filtration mechanisms came mostly from studies dedicated…
The laminated structure of graphene oxide (GO) confers unique interactions with water molecules which may be utilised in a range of applications that require materials with tuneable hygroscopic properties. Precise roles of the expandable…