Molecular design of carbon nanotubes for the separation of molecules

Carbon nanotubes as adsorbents in environmental pollution management: A review

“…Studies on the adsorption properties of two representative uraemic toxins (creatinine and vitamin B 12 ) on CNTs showed that the high adsorption efficiency of CNTs was attributed to their higher ratio of mesopores and macropores and the higher pore volume [178]. Studies on the molecular dynamics simulation of the structure of CNTs and the dynamic behavior of benzene, alkylated benzenes and alkylated naphthalenes indicated that the development of CNTs as potential materials for selective adsorption and shape-selective separation of aromatic molecules not only with different sizes but also with different shapes [179]. Liao et al [180] reported the adsorption of ortho-chlorophenol (o-CP), meta-cholrophenol (m-CP) and para-chlorophenol (p-CP), typical examples of pollutants in water onto HNO 3 and NH 3 treated MWCNTs and compared with the adsorption of o-CP on ACs.…”

Molecular dynamics modeling of the interface between surface functionalized graphitic structures and calcium–silicate–hydrate: Interaction energies, structure, and dynamics

“…The CVFF force field, originally parameterized using peptide and protein structures [32], includes diagonal terms to describe the energy of deformation of bond lengths, bond angles, torsion angles, and inversions, and nonbonded terms (van der Waals and electrostatic interactions). This force field has been found to be applicable to graphitic structures [33,34]. The CLAYFF force field, parameterized based on structural and spectroscopic data of simple oxides, hydroxides, and oxyhydroxides, has been developed for simulations of hydrated and multicomponent mineral systems and their interfacial interactions with aqueous solutions [11,29,31,35].…”

Selective formation of carbon nanotubes over Co-modified beta zeolite by CCVD

“…Among the novel carbon materials classified by Inagaki and Radovic in 2002 [1], multiwall (MWNT) and single wall (SWNT) carbon nanotubes have attracted very great attention due to their structural, mechanical and electronic properties [2,3] and related potential technological applications [4,5]. Carbon nanotubes (CNT) have been recognised as a new form of carbon in 1991 by Iijima [6], that observed nanotubules of graphite, under high-resolution electron microscopy, in the soot produced by vaporising graphite with a simple carbon arc.…”