Related papers: Gas Adsorption and Dynamics in Pillared Graphene F…
Graphene supported on a substrate in contact with water underpins a wide range of processes and technologies, yet its wettability remains controversial. Understanding how substrate charges and graphene's properties influence water…
Graphene is a fascinating 2D material that is being widely investigated for use in electronic devices due to its unique electronic and materials properties. Also, because of its high thermal stability and inertness, it is considered a…
Experimental methods allow the shape and chemical composition of solid surfaces to be controlled at a mesoscopic level. Exposing such structured substrates to a gas close to coexistence with its liquid can produce quite distinct adsorption…
Two-dimensional alloys of carbon and nitrogen represent an urgent interest due to prospective applications in nanomechanical and optoelectronic devices. Stability of these chemical structures must be understood as a function of their…
We present a model study to estimate the sensitivity of the optical absorption of multilayered graphene structure to the subnanometer interlayer separation. Starting from a transfer-matrix formalism we derive semi-analytical expressions for…
Gaseous layers (plastrons) trapped on the surfaces of immersed hydrophobic surfaces are critical for their function. Fibrillar morphologies offer a natural pathway, yet they are limited to a narrow range of liquid-surface systems and are…
Using high-throughput screening coupled with state-of-the-art van der Waals density functional theory, we investigate the adsorption properties of four important molecules, H_2, CO_2, CH_4, and H_2O in MOF-74-M with M = Be, Mg, Al, Ca, Sc,…
Graphene, a two-dimensional crystal made of carbon atoms, provides a new and unexpected bridge between low and high-energy physics. The field has evolved very fast and very good reviews are already available in the literature. Graphene…
Direct simulation results for stationary gas transport through pure silica zeolite membranes (MFI, LTA and DDR types) are presented using a hybrid, non-equilibrium molecular dynamics simulation methodology introduced recently. The…
As mechanical structures enter the nanoscale regime, the influence of van der Waals forces increases. Graphene is attractive for nanomechanical systems because its Young's modulus and strength are both intrinsically high, but the mechanical…
Understanding how water interacts with graphene at the molecular level is essential for advancing nanomaterial applications in filtration, catalysis, and environmental technologies. This study establishes a quantitative baseline for…
We use density functional theory to investigate adsorption of liquid mixtures on solid surfaces modified with end-grafted chains. The chains are modelled as freely joined spheres. The fluid molecules are spherical. All spherical species…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
Adsorbed atoms and molecules play an important role in controlling and tuning the functional properties of two-dimensional (2D) materials. Understanding and predicting this process from theory is challenging because of the need to capture…
The concentration of nanosheet suspensions is an important technological parameter which is commonly measured by optical spectroscopy using the absorption coefficient to transform absorbance into concentration. However for all 2D materials,…
Defect is no longer deemed an adverse aspect of graphene. Contrarily, it can pave ways of extending applicability of graphene. Here, we discuss the effects of three types of defects on graphene: carbon deficiency, adatom (single Fe) dopant…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
By using first-principles calculations, the electronic structure of planar and strained in-plane graphene/silicene heterostructure is studied. The heterostructure is found to be metallic in a strain range from -7% (compression) to +7%…
We investigate the spatial coarse-graining of interactions in host-guest systems within the framework of the recently proposed Interacting Pair Approximation (IPA). Basically, the IPA method derives local effective interactions from the…
We study theoretically the strong-field absorption of an ultrafast optical pulse by a gapped graphene monolayer. At low field amplitudes, the absorbance in the pristine graphene is equal to the universal value of $2.3$ percent. Although the…