We report an investigation of water adsorption in the hydrophobic metal-organic framework Al(OH)(1,4-naphthalenedicarboxylate) by means of molecular simulation. We show how simple molecular models allow us to reproduce the experimental isotherm, and how grand canonical Monte Carlo simulations can help elucidate the question of the thermodynamic nature of the adsorption transition, which turns o...

chemical vapor deposition was employed to synthesize carbon nanotubes with ni-loaded mcm-41 and mcm-48 as catalysts and acetylene as precursor at 750°c. mesoporous ni mcm-41 and ni mcm-48 molecular sieves were synthesized by a hydrothermal method and were characterized by xrd and n2 adsorption isotherm. the catalytically synthesized carbon materials were characterized with raman spectroscopy, n...

Several reactions, known from other amine systems for CO2 capture, have been proposed for Lewatit R VP OC 1065. The aim of this molecular modeling study is to elucidate the CO2 capture process: the physisorption process prior to the CO2-capture and the reactions. Molecular modeling yields that the resin has a structure with benzyl amine groups on alternating positions in close vicinity of each ...

Effects of pH on adsorption and removal efficiency of ionizable organic compounds (IOCs) by environmental adsorbents are an area of debate, because of its dual mediation towards adsorbents and adsorbate. Here, we probe the pH-dependent adsorption of ionizable antibiotic oxytetracycline (comprising OTCH2 (+), OTCH(±), OTC(-), and OTC(2-)) onto cyclodextrin polymers (CDPs) with the nature of mole...

We study the mechanism of surface adsorption of organic dyes on graphene, and successive exfoliation in water of these dye-functionalized graphene sheets. A systematic, comparative study is performed on pyrenes functionalized with an increasing number of sulfonic groups. By combining experimental and modeling investigations, we find an unambiguous correlation between the graphene-dye interactio...

We present a first-principles DFT investigation of the adsorption geometry on the anatase (101) surface of a prototypical di-branched organic dye based on the extended tetrathiafulvalene moiety, incorporating two anchoring cyanoacrylic acid units. Reduced model systems with one and two anchoring groups have been initially studied to investigate the vibrational frequencies related to TiO2 dye ad...

Alkaline/surfactant/polymer (ASP) flooding has been extensively applied to enhancing oil recovery. As an oil displacement agent, pe1troleum sulfonate (PS) is widely used in ASP pilot experiments. It is very important to find a petroleum sulfonate with a high interfacial activity and low adsorption loss. Anionic surfactant petroleum sulfonate is synthesized in a single-tube film sulfonation reac...

In polymer chromatography, chain molecules are separated by molecular weight, size, and chemical composition due to adsorption and exclusion in nanoporous substrates. Three regimes of separation are distinguished depending on the adsorption strength and the pore size. In the regime of size exclusion chromatography, the adsorption energy is weak and the separation is entropy-driven with larger m...

This study focused on evaluating the efficiency of powdered activated carbon (PAC) adsorption process and tackling chlorobenzenes and chlorophenols spill in drinking water source. The adsorption kinetics and PAC’s capacities for five chlorobenzenes and three chlorophenols at drinking water contamination levels were studied in order to determine the influence of different functional groups on th...

The adsorption of water on Pt(111) surface has been studied with ab initio molecular dynamics simulation. Both the energetics and vibrational dynamics indicate the existence of a well-ordered molecular bilayer on this surface. This conclusion is in contrast to the recent result of water on Ru(0001) surface, but agrees with available experiments. In addition, our calculation identifies two diffe...