Over the past 20 years, molecular simulation studies have been widely utilized to investigate the adsorption of non-polar and weakly polar species from the gas phase onto zeolites. In contrast, investigations of the adsorption of polar and hydrogen-bonding compounds from a solution phase are very sparse because of a lack of transferable force fields and efficient simulation algorithms for these...

Separation of carbon dioxide and methane is an important issue in upgrading low-quality natural gas. Adsorption equilibria and kinetics of CO(2) and CH(4) on a copper metal-organic framework (MOF), Cu(hfipbb)(H(2)hfipbb)(0.5) [H(2)hfipbb=4,4'-(hexafluoroisopropylidene) bis(benzoic acid)], were investigated to evaluate the feasibility of removing CO(2) from CH(4) in a pressure swing adsorption p...

Owing to their high specific surface and low production cost, carbon materials are among the most important adsorption materials. Novel usages, for instance in pharmaceutical applications, challenge existing methods because charged strongly polar substances need be adsorbed. Here, we systematically investigate highly complex equilibria of organic molecules having multiple protonation states as ...

Adsorbed natural gas has various advantages and is relatively more economical than liquefaction and compression. Carbon nanotubes can be introduced as a new candidate for natural gas storage. In this study, adsorption of methane was firstly studied on the as-prepared multi-walled carbon nanotubes, and then chemical and physical treatment of MWCNTs was performed to enhance the methane adsorp...

Modeling and simulation of an adsorption-based gas separation process require accurately measured adsorption isotherms isotherm model fittings. In this study, equilibria data pure Methane (CH4) Carbon Dioxide (CO2) onto activated carbon adsorbent (Calgon Co.) were extracted from the literature. Each experimental was correlated by Simple Langmuir (SL), Dual Process (DPL), Three (TPL), Toth, Unil...

The adsorption thermodynamics of copolymers, based on ethylene oxide (EO) and propylene oxide (PO) units, at the laponite (RD) clay/liquid interface was determined at 298 K. The copolymer nature was tuned at molecular level by changing the hydrophilicity, the architecture and the molecular weight (Mw) keeping constant the EO/PO ratio. Polyethylene (PEGs) and polypropylene (PPGs) glycols with va...

Nonspecific interactions between individual macro-molecules and their immediate surroundings ("background interactions") within a medium as heterogeneous and highly volume occupied as the interior of a living cell can greatly influence the equilibria and rates of reactions in which they participate. Background interactions may be either repulsive, leading to preferential size-and-shape-dependen...