相关论文: Gyroidal nanoporous carbons - Adsorption and separ…
Selective removal of heavy metals from water is a complex topic. We present a theoretical computational approach, supported by experimental evidences, to design a functionalized nanomaterial that is able to selectively capture metallic ions…
In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced polymer matrix composites is developed. A distinguishing feature of the CG model is the ability to capture interactions between polymer chains and nanotubes. The…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…
We investigated the atomic structures, Raman spectroscopic and electrical transport properties of individual graphene nanoribbons (GNRs, widths ~10-30 nm) derived from sonochemical unzipping of multi-walled carbon nanotubes (MWNTs).…
Bottom-up assembled nanomaterials and nanostructures allow for the studies of rich and unprecedented quantum-related and mesoscopic transport phenomena. However, it can be difficult to quantify the correlations between the geometrical or…
A suspended carbon nanotube can act as a nanoscale resonator with remarkable electromechanical properties and the ability to detect adsorption on its surface at the level of single atoms. Understanding adsorption on nanotubes and other…
A lattice gas model of adsorption inside cylindrical pores is evaluated with Monte Carlo simulations. The model incorporates two kinds of site: (a line of) ``axial'' sites and surrounding ``cylindrical shell'' sites, in ratio 1:7. The…
We employ canonical Monte Carlo simulations to explore the properties of an Ar film adsorbed on the external surface of a bundle of carbon nanotubes. The study is concerned primarily with three properties: specific heat $c(T)$, differential…
Hydrogen is one of the prime candidates for clean energy source with high energy density. However, current industrial methods of hydrogen production are difficult to provide hydrogen with high purity, thus hard to meet the requirements in…
The adsorption of volatile molecules onto dust grain surfaces fundamentally influences dust-related processes, including condensation of gas-phase molecules, dust coagulation, and planet formation in protoplanetary disks. Using advanced…
We use large scale ab-initio calculations to describe electronic structures of graphene, graphene nanoribbons, and carbon nanotubes periodically perforated with nanopores. We disclose common features of these systems and develop a unified…
Selective adsorptive capture and separation of chemically inert Kr and Xe noble gases with very low ppmv concentrations in air and industrial off-gases constitute an important technological challenge. Here, using a synergistic combination…
Nanoporous carbon has been extensively used in a wide range of applications ranging from water treatment to electrochemical applications, such as in energy storage devices. An effort to relate structural to thermodynamical properties has…
Computational screening methods have been accelerating discovery of new materials and deployment of technologies based on them in many areas from batteries and alloys to photovoltaics and separation processes. In this review, we focus on…
The electronic and transport properties of hybrid armchair zigzag nanostructures including U-shaped graphene nanoribbons and patterned nanopores structured graphene were studied using combination of density functional theory and…
Using density functional calculations, we investigate the structural and magnetic properties of ultrathin Gd and Gd-carbide nanowires (NWs) encapsulated in narrow carbon nanotubes (CNTs). The equilibrium geometry of an encapsulated (2…
Although numerous investigations reveal the gas physisorption characteristics of porous materials and a variety of theories have also established to describe gas physisorption during the past century, the essence of physisorption behavior…
In a recent paper [J. Chem. Phys. 127, 154701 (2007)], a multiscale approach was introduced which allowed the calculation of adsorption/desorption hysteresis for fluid confined in a single
The structural and thermal properties of Ne and Xe gases adsorbed on the outer surface of a large nanotube bundle have been evaluated with computer simulation. The potential energy model and numerical techniques were used previously to…
We present molecular dynamics simulations of the adsorption of mixed CO2-water vapors on a graphene flakes substrate, a model inspired by the microporous structure of activated carbons. Adsorption strength is quantified through a reduced…