In this paper, the grand canonical Monte Carlo (GCMC) method was used to explore effects of four pore structures (disordered pore, wedge carbon nanotube, and slit structures) surface curvature activated on adsorption separation CO2/N2. On whole, nanotubes have greatest selectivity for CO2, followed by disordered pores, pores. The effect structure interaction energy gas molecules is similar that...

Deep-water flexible composite pipes have been widely employed in the domain of deep-water oil and gas transportation, high-density polyethylene (HDPE) is used to seal inner sheath internal media containing H2S CH4, due its favorable barrier properties mechanical properties. The morphological evolution HDPE during extrusion process exerts a direct impact on material’s grand canonical Monte Carlo...

We perform grand canonical Monte Carlo (GCMC) simulations to study the adsorption of carbon dioxide in a calcite slit pore. The injection is simulated by increasing chemical potential dioxide, which allows for an investigation under varying loadings. carried out three different environments: empty pore; pore containing methane; and methane with trace amounts water. systematically investigate im...

Light hydrocarbon gases, such as methane, ethane, propane, ethylene, and propene, are commonly used in manufacturing processes raw material or energy fuel. Traditionally, these gases mainly separated by cryogenic distillation, which requires massive amounts of because high-pressure low-temperature operating conditions. Many studies have shown that metal–organic frameworks (MOFs) potential mater...

This study investigates the separation based on adsorption of the binary gas mixture of hydrogen withbiogas (gases: CO2, CH4, O2, N2) and inert gases (gases: He, Ne, and Ar) using single-walled ((7,7), (15,15),(29,29), (44,44), (58,58) and (73,73) SWBNNTs), double-walled ((11,11)@(15,15), (7,7)@(22,22) DWBNNTs)and triple walled ((8,8)@(11,11)@(15,15) and (7,7)@(15,15)@(22,22) ...

We have studied adsorption in regular, self-ordered alumina pores open at both ends or only at one end. The straight, non-connected pores have diameters ranging from 22 to 83 nm, with a relative dispersion below 1% in the pore size. Adsorption isotherms measured in open pores with a torsional microbalance show pronounced hysteresis loops characterized by nearly vertical and parallel adsorption ...

Adsorption of benzene and cyclohexane on ®arious Y-zeolites was in®estigated to de®elop sorbents for the purification of aliphatics by remo®al of aromatics. Ag-Y showed superior benzenercyclohexane selecti®ities to Na-Y, Pd-Y, and H-USY. Separation factors greater than 10 5 were obtained with Ag-Y at low concentrations of benzene. High selecti®ities were achie®ed by the strong interaction betwe...

The ionic environment of biomolecules strongly influences their structure, conformational stability, and inter-molecular interactions. This paper introduces GIBS, a grand-canonical Monte Carlo (GCMC) simulation program for computing the thermodynamic properties of ion solutions and their distributions around biomolecules. This software implements algorithms that automate the excess chemical pot...

A plausible model for the structure of non-graphitizing carbon is one which consists of curved, fullerene-like fragments grouped together in a random arrangement. Although this model was proposed several years ago, there have been no attempts to calculate the properties of such a structure. Here, we determine the density, pore size distribution and adsorption properties of a model porous carbon...

We have constructed and applied an algorithm to simulate the behavior of zeolite frameworks during liquid adsorption. We applied this approach to compute the adsorption isotherms of furfural-water and hydroxymethyl furfural (HMF)-water mixtures adsorbing in silicalite zeolite at 300 K for comparison with experimental data. We modeled these adsorption processes under two different statistical me...