Gas clusters can reprove the sewage ability of flame-permeability char joint, but interaction motion between proposed vapor molecules and gasoline-confine charcoal during wind enema advance is still unclear. For this consideration, supported by surface assimilation figure qualifier-enclose char, magnificent orthodox whole Monte Carlo (GCMC) manner was interesting to ponder elution conduct CH4 i...

Injection of carbon dioxide (CO2) into coal seam gas reservoirs has been considered one the most popular approaches to enhance methane (CH4) production. However, many geological and engineering factors influence efficiency CH4 displacement by CO2. These include depth-induced changes in pressure temperature, accompanied compounds, moisture content, salinity underground water. Thereby, mechanisms...

A three-dimensional numerical simulator based on Brownian dynamics (BD) for the study of ion transport through membrane pores is presented. Published BD implementations suffer from severe shortcomings in accuracy and efficiency. Such limitations arise largely from (i) the nonrigorous treatment of unphysical ion configurations; (ii) the assumption that ion motion occurs always in the high fricti...

This study aimed to investigate the adsorption of CH4, CO2, H2S at a temperature of 298.15 K and pressurerange of 0.1 to 30 atm, and compare the results with experimental data for MIL-47 using GCMC. Themaximum CH4, CO2 and H2S adsorptions were 3.6, 10.45, and 12.57 mol.kg-1, respectively. In addition, theselectivity for binary mixtures of CH4/CO2 and CH4/H2S was calculated. Th...

van der Waals density functional theory (vdW-DFT) and semiempirical grand canonical Monte Carlo (GCMC) calculations are used to predict the thermodynamics and methane storage capacity of 18 metal-substituted variants of the metal−organic framework (MOF) M-DOBDC (DOBDC = 2,5-oxidobenzene-1,4dicarboxylate). Methane adsorption enthalpies (ΔH) on the benchmark Mgand NiDOBDC systems were calculated ...

Screening of hypothetical covalent organic framework (hypoCOF) database enables to go beyond the current synthesized structures design high-performance materials for CO2 separation. In this work, we followed a structurally guided computational screening approach find most promising candidates hypoCOF adsorbents and membranes capture H2 purification. Grand canonical Monte Carlo (GCMC) simulation...

Microscopic processes on surfaces such as adsorption, desorption, diffusion and reaction of interacting particles can be simulated using kinetic Monte Carlo (kMC) algorithms. Even though kMC methods are accurate, they are computationally expensive for large-scale systems. Hence approximation algorithms are necessary for simulating experimentally observed properties and morphologies. One such ap...

Prediction of Surfactants’ Properties using Multiscale Molecular Modeling Tools: A Review — During one of the existing Enhanced Oil Recovery (EOR) procedures, a mixture of Alkaline/Surfactant/Polymer (ASP) is injected into wells in order to move the trapped oil from the reservoir to the wellbores. The conception and/or the tuning of new ASP combinations, structures of surfactants and/or mixture...

Grand canonical Monte Carlo (GCMC) simulations employing a rigid framework are performed to explore the adsorption behaviors of some aromatics in the purely siliceous MCM-22 zeolite, ITQ-1. Benzene, toluene, m-xylene and o-xylene are separately simulated at 315 K, investigating a series of pressure from 0.1 to 14 kPa. The potential adsorbed sites of the studied molecules are determined from the...

Metal-organic frameworks (MOFs) are a novel family of physisorptive materials that have exhibited great promise for methane storage. So far, a detailed understanding of their methane adsorption mechanism is still scarce. Herein, we report a comprehensive mechanistic study of methane storage in three milestone MOF compounds (HKUST-1, PCN-11, and PCN-14) the CH(4) storage capacities of which are ...