Adsorption properties of CH4 and CO2 in quartz nanopores studied by molecular simulation

RSC Advances ◽  
2016 ◽  
Vol 6 (39) ◽  
pp. 32770-32778 ◽  
Author(s):  
Haoyang Sun ◽  
Wenchao Sun ◽  
Hui Zhao ◽  
Yange Sun ◽  
Dianrui Zhang ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Binary Mixtures ◽  
Adsorption Isotherms ◽  
Competitive Adsorption ◽  
Adsorption Properties ◽  
Density Distributions ◽  
Adsorption Density ◽  
Surface Hydroxylation

Competitive adsorption isotherms and adsorption density distributions of binary mixtures containing CH4 and CO2 in nanopores with 100% and 60% surface hydroxylation at 323 K.

Adsorption of organics on thermally treated solids obtained from colloidal silica

1987 ◽  
Vol 52 (3) ◽  
pp. 572-581 ◽  
Author(s):  
Miroslav M. Kopečni ◽  
Slobodan K. Milonjic ◽  
Wladyslaw Rudzinski ◽  
Jacek Jagiello
Keyword(s):  
Gas Chromatography ◽  
Thermodynamic Parameters ◽  
Adsorption Isotherms ◽  
Colloidal Silica ◽  
Adsorption Properties ◽  
Thermal Pretreatment ◽  
Lateral Interactions ◽  
Adsorbed Molecules ◽  
Temperature Range ◽  
Thermally Treated

Adsorption isotherms of three adsorbates on the solid beads obtained from colloidal silica were determined by means of gas chromatography at low surface coverages, when lateral interactions between the adsorbed molecules are negligible. The influence of thermal pretreatment on the adsorption properties of the solids was investigated in the temperature range from 343 to 423 K, while the solids were heated between 523 K and 1 223 K. The thermodynamic parameters of adsorption have been determined and used to discuss the adsorbate-adsorbent interactions.

scholarly journals Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Jing Zhang ◽  
Jiren Wang ◽  
Chunhua Zhang ◽  
Zongxiang Li ◽  
Jinchao Zhu ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Air Leakage ◽  
Adsorption Characteristics ◽  
Adsorption Sites ◽  
Simulation Based ◽  
Lignite Coal ◽  
Model C ◽  
Grand Canonical

AbstractTo study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized under temperatures of 288.15–318.15 K for molecular simulation. Based on molecular dynamics, the Grand Canonical Monte Carlo method was used to simulate the adsorption characteristics and the Langmuir equation was used to fit the adsorption isotherms of gases. The results show that for single-components, the order of adsorption capacity is CO2 > CO > O2 > N2. For binary-components, the competitive adsorption capacities of CO2 and CO are approximate. In the low-pressure zone, the competitive adsorption capacity of CO2 is stronger than that of CO, and the CO is stronger than N2 or O2. From the simulation, it can be seen that CO2, N2 or O2 will occupy adsorption sites, causing CO desorption. Therefore, to prevent the desorption of the original CO in the goaf, it is not suitable to use CO2 or N2 injection for fire prevention, and the air leakage at the working faces need to be controlled.

Molecular simulation of the competitive adsorption characteristics of CH4, CO2, N2, and multicomponent gases in coal

2021 ◽  
Author(s):  
Hang Long ◽  
Hai Fei Lin ◽  
Min Yan ◽  
Ping Chang ◽  
Shu Gang Li ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Adsorption Characteristics

Molecular simulation of coal-fired plant flue gas competitive adsorption and diffusion on coal

Fuel ◽  
2019 ◽  
Vol 239 ◽  
pp. 87-96 ◽  
Author(s):  
Siyuan Wu ◽  
Zhixin Jin ◽  
Cunbao Deng
Keyword(s):  
Molecular Simulation ◽  
Flue Gas ◽  
Competitive Adsorption ◽  
And Diffusion

Removal of ofloxacin hydrochloride and paracetamol from aqueous solutions: Binary mixtures and competitive adsorption

2020 ◽  
Vol 28 ◽  
pp. 1514-1519
Author(s):  
Anupama Thakur ◽  
Neeta Sharma ◽  
Alisha Mann
Keyword(s):  
Aqueous Solutions ◽  
Binary Mixtures ◽  
Competitive Adsorption

scholarly journals Correction: Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation

2020 ◽  
Vol 5 (8) ◽  
pp. 1437-1437
Author(s):  
Jiale Shi ◽  
Hythem Sidky ◽  
Jonathan K. Whitmer
Keyword(s):  
Molecular Simulation ◽  
Binary Mixtures ◽  
Elastic Constants ◽  
Nematic Phase ◽  
Automated Determination

Correction for ‘Automated determination of n-cyanobiphenyl and n-cyanobiphenyl binary mixtures elastic constants in the nematic phase from molecular simulation’ by Jiale Shi et al., Mol. Syst. Des. Eng., 2020, 5, 1131–1136, DOI: 10.1039/C9ME00065H.

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