High-Pressure Adsorption Capacity and Structure of CO₂ in Carbon Slit Pores:  Theory and Simulation

Abstract

We present new simulation results for the packing of single-center and three-center models of carbon dioxide at high pressure in carbon slit pores. The former shows a series of packing transitions that are well described by our density functional theory model developed earlier. In contrast, these transitions are absent for the three-center model. Analysis of the simulation results shows that alternations of flat-lying molecules and rotated molecules can occur as the pore width is increased. The presence or absence of quadrupoles has negligible effect on these high-density structures.

Adsorptive molecularly imprinted composite membranes for chiral separation of phenylalanine

“…All of these changes in the physical properties of DCM and LCM may be considered due to a large surface area, high thickness and an increase in the number of available binding sites (ionic groups) in the prepared DCM and LCM owing to the incorporation of imprinted submicron/nanoscale beads 12, 36,37 . The enhanced WHC, SR% and binding capacity, support the fact that even after incorporation the imprinted submicron/nanoscale beads had performed their role actively inside the DCM and LCM matrix.…”

Optimization of the separation of sulfur hexafluoride and nitrogen by selective adsorption using monte carlo simulations

“…Whereas N 2 is a linear molecule; it has been discussed the problems in interpretation and predictions resulting of using a 1-site model for a linear molecule. 54,55 The introduction of these changes in the molecular models has a significant effect on the adsorption behavior of pure components, especially at diameters where the adsorption begins its transition from monolayer to multilayer. 54 As the simulations for the 1-site models gave an optimal adsorption diameter of 1.1 nm, this diameter lies within this transition range 56 and it is worthy further investigating it with the more refined fluid models.…”

“…54,55 The introduction of these changes in the molecular models has a significant effect on the adsorption behavior of pure components, especially at diameters where the adsorption begins its transition from monolayer to multilayer. 54 As the simulations for the 1-site models gave an optimal adsorption diameter of 1.1 nm, this diameter lies within this transition range 56 and it is worthy further investigating it with the more refined fluid models. It is expected that the results differ from those obtained with the 1-site spherical LJ models mainly because of the nature of N 2 , but also because of the additional details introduced for the SF 6 molecule.…”

Direct determination of intermolecular structure of ethanol adsorbed in micropores using X-ray diffraction and reverse Monte Carlo analysis

“…Therefore, the method has been frequently used to investigate physical adsorption [12][13][14][15][16], such as water adsorption on hydrophobic surfaces [17][18][19].…”