Influence of electrostatic field on the adsorption of phenol on single-walled carbon nanotubes: A study by molecular dynamics simulation

Molecular Dynamics Simulation of Phenol Aqueous Solution under the Impact of an External Electrostatic Field

“…The size of the simulation box is 5 nm × 5 nm × 5 nm, in which there are 50 phenol molecules and 3795 water molecules. The simulation method in this study is from our previous study . A water molecule was modeled with the SPC/E model .…”

“…The simulation method in this study is from our previous study. 23 A water molecule was modeled with the SPC/E model. 24 The OPLS force field 25,26 was used in our work for phenol−water interactions.…”

Efficient adsorption of four phenolic compounds using a robust nanocomposite fabricated by confining 2D porous organic polymers in 3D anion exchangers

“…Two fundamental characteristics required of good nanomaterial-based adsorbents, especially in regard to industrial applications, are their stability and solid-liquid separability [18,37]. Since adsorbents can experience a wide pH range during the treatment of contaminated water and the regeneration process (contaminant desorption), their stability to variations in pH, is very important.…”

“…For example, this might be done by constructing a specific geometry (such as a lamellar two-dimensional (2D) structure) of the adsorbents to increase the ratio of groups on the surfaces [15,16]. Among all the adsorbents trialed for the above purposes, engineered nano-materials (ENMs) have major potential [17,18], and porous organic polymers (POPs), in particular, have shown great promise in water remediation [19][20][21]. Supported by strong covalent bonds between light elements (C, N, B, O, H and so on), POPs possess great versatility in the number/type of chemical groups and pore structures, high surface area and structural stability [22][23][24].…”

Synergism of carbon quantum dots and Au nanoparticles with Bi2MoO6 for activity enhanced photocatalytic oxidative degradation of phenol

“…The presence of phenolic compounds in industrial wastewater has dramatically increased in the past few decades leading to serious aqueous environmental pollution and human health hazards. 1–3 Many methods have been adopted to remove these phenolic compounds from the aquatic environment, such as adsorption, 3,4 biodegradation, 5 and photocatalysis. 6–9 In comparison to traditional technology, semiconductor photocatalysis has the merits of cheapness, non-toxicity, high-stability, strong oxidation ability and eco-friendliness with the future promise of practical purification technology.…”