Importance of pore length and geometry in the adsorption/desorption process: a molecular simulation study

Abstract

Discrete potentials can describe properly the liquid vapor boundary that is necessary to model the adsorption of gas molecules in mesoporous systems with computer simulations. Although there are some works in this subject, the simulations are still highly time -consuming. Here we show that an efficient alternative is to use the three -dimensional Ising model, which allows one to model large systems, with geometries as complex as required that accurately represent the liquid vapor boundary. In particular, we report molecular simulations of cylindrical pores of two different geometry, using a discrete potential. The effect of the length of the pore in the hysteresis loop for a finite pore and infinite one is studied in detail. Lastly, we compare our predictions with experimental results and find excellent agreement between the area of the hysteresis loop predicted for the finite pore and that found in adsorption/desorption experiments.

Study on the sorption mechanism of middle‐low temperature sorption thermal storage materials from the microscale simulation: A review

“…In the operating temperature range, thermal storage capacity of the STSMs is reflected by the sorption action of the adsorbate on the adsorbent surface, which can be reflected in the shape of the sorption isotherm. The sorption isotherm describes the sorption capacity when the STS process of adsorbate molecules reaches a dynamic equilibrium at a certain temperature, which can be used to calculate the sorption heat and judge the sorption state (such as the pore size distribution of sorption studies 16,[58][59][60] and the morphological defects of pores in porous materials 61 ). In Figure 8, the difference between the adsorption and desorption curve describes the sorption properties in ideal mesoporous materials.…”

“…The geometry and length of the pores also affect the STS process. In terms of molecular simulation, Balderas Altamirano et al 60 have made a detailed review. In addition, pore plugging, cavitation, and sorption hysteresis will also change the pore size distribution of the material.…”

Influence of ion structure and solvent electric dipole on ultrananoporous supercapacitor: a lattice model study

“…Ising model [59][60][61][62][63][64][65][66][67][68] is well suitable for this purpose. Although the Ising model is essentially based on discrete lattice concept [69], it plays an important role in our understanding [69][70][71][72][73][74] of behaviors of the real systems which are usually modeled by continuous classical statistical model and are too complex to be treated in a friendly way. In fact, only if the inter-particle potential is short-range, even the nearest neighbor version of the Ising model gives qualitatively reliable result [75][76][77][78][79][80][81][82].…”

Synthesis and characterisation of LDH‐type anionic nanomaterials for the effective removal of doxycycline from aqueous media

“…Independent pores are simple structures like the cylindrical pore and the so‐called ink bottle pore. The ordered pore network is a more complex system, which can be represented as a connection of independent pores, and finally, the disordered pore networks are pores structures of complex nature (Balderas Altamirano et al , 2015).…”