scholarly journals Numerical Simulation of Adsorption of Organic Inhibitors on C-S-H Gel

Crystals ◽  
2020 ◽  
Vol 10 (9) ◽  
pp. 742
Author(s):  
Zijian Song ◽  
Huanchun Cai ◽  
Qingyang Liu ◽  
Xing Liu ◽  
Qi Pu ◽  
...  
Keyword(s):  
Competitive Adsorption ◽  
Cement Hydration ◽  
Grand Canonical Monte Carlo ◽  
Binding Ability ◽  
Liquid Environment ◽  
Adsorption Characteristics ◽  
Organic Inhibitors ◽  
Gcmc Simulations ◽  
Molecule Dynamics ◽  
Grand Canonical

Corrosion inhibitors are one of the most effective anticorrosion techniques in reinforced concrete structures. Molecule dynamics (MD) was usually utilized to simulate the interaction between the inhibitor molecules and the surface of Fe to evaluate the inhibition effect, ignoring the influence of cement hydration products. In this paper, the adsorption characteristics of five types of common alkanol-amine inhibitors on C-S-H gel in the alkaline liquid environment were simulated via the MD and the grand canonical Monte Carlo (GCMC) methods. It is found that, in the MD system, the liquid phase environment had a certain impact on the adsorption configuration of compounds. According to the analysis of the energy, the binding ability of MEA on the surface of the C-S-H gel was the strongest. In the GCMC system, the adsorption of MEA was the largest at the same temperature. Furthermore, for the competitive adsorption in the GCMC system, the adsorption characteristics of the inhibitors on the C-S-H gel were to follow the order: MEA>DEA>TEA>NDE>DETA. Both MD and GCMC simulations confirmed that the C-S-H gel would adsorb the organic inhibitors to a different extent, which might have a considerable influence on the organic inhibitors to exert their inhibition effects.

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.

Machine-learning-assisted screening of pure-silica zeolites for effective removal of linear siloxanes and derivatives

2020 ◽  
Vol 8 (6) ◽  
pp. 3228-3237 ◽  
Author(s):  
Shiru Lin ◽  
Yekun Wang ◽  
Yinghe Zhao ◽  
Luis R. Pericchi ◽  
Arturo J. Hernández-Maldonado ◽  
...  
Keyword(s):  
Machine Learning ◽  
Monte Carlo ◽  
Computational Process ◽  
Grand Canonical Monte Carlo ◽  
Pure Silica ◽  
Effective Removal ◽  
Gcmc Simulations ◽  
Grand Canonical

By a two-step computational process, namely Grand Canonical Monte Carlo (GCMC) simulations and machine learning (ML), we screened 50 959 hypothetical pure-silica zeolites and identified 230 preeminent zeolites with excellent adsorption performances.

Molecular simulation of CH4/CO2/H2O competitive adsorption on low rank coal vitrinite

2017 ◽  
Vol 19 (27) ◽  
pp. 17773-17788 ◽  
Author(s):  
Song Yu ◽  
Jiang Bo ◽  
Li Wu
Keyword(s):  
Monte Carlo ◽  
Density Function ◽  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Function Theory ◽  
Density Function Theory ◽  
Low Rank ◽  
Grand Canonical Monte Carlo ◽  
Low Rank Coal ◽  
Grand Canonical

The competitive adsorptions of CH4/CO2/H2O on coal vitrinite (DV-8, C214H180O24N2) were computed based on density function theory (DFT) and grand canonical Monte Carlo (GCMC).

scholarly journals Pore Characterization of Carbonaceous Materials by DFT and GCMC Simulations: A Review

2003 ◽  
Vol 21 (5) ◽  
pp. 389-423 ◽  
Author(s):  
D.D. Do ◽  
H.D. Do
Keyword(s):  
Density Functional ◽  
Carbon Fibres ◽  
Carbonaceous Materials ◽  
Grand Canonical Monte Carlo ◽  
Functional Theory ◽  
Pore Characterization ◽  
Gcmc Simulations ◽  
Grand Canonical ◽  
Molecular Dimensions

A review is given of the pore characterization of carbonaceous materials, including activated carbon, carbon fibres, carbon nanotubes, etc., using adsorption techniques. Since the pores of carbon media are mostly of molecular dimensions, the appropriate modern tools for the analysis of adsorption isotherms are grand canonical Monte Carlo (GCMC) simulations and density functional theory (DFT). These techniques are presented and applications of such tools in the derivation of pore-size distribution highlighted.

Grand Canonical Monte Carlo Simulations of Olefins Adsorption in Zeolite ZSM-5

2012 ◽  
Vol 550-553 ◽  
pp. 321-324
Author(s):  
Xue Ding ◽  
Fu Yu Liu ◽  
Chao He Yang
Keyword(s):  
Monte Carlo ◽  
Low Temperature ◽  
Monte Carlo Simulations ◽  
Adsorption Isotherms ◽  
Molecular Adsorption ◽  
Grand Canonical Monte Carlo ◽  
Preferential Adsorption ◽  
Adsorption Behaviors ◽  
Gcmc Simulations ◽  
Grand Canonical

The adsorption behavior of ethylene and propylene in zeolite ZSM-5 was studied by Grand Canonical Monte Carlo (GCMC) simulations. It is found that ethylene and propylene molecules show different adsorption behaviors in the zeolite cavum. The adsorption isotherms of ethylene and propylene in ZSM-5 at 298K and 823K were simulated. The results exhibit that the molecular adsorption is influenced at various temperatures and pressures, leading to different rules for the adsorption of ethylene and propylene molecules in zeolite. At low temperature, when the pressure is enhanced from 100kpa to 1000 kpa, the adsorption amounts of olefin molecule increase obviously and the loading of ethylene are significantly larger than those of propylene. The adsorption of propylene has a preferential adsorption site in cross position, and nearly reaches saturation at pressure higher than 300kPa. While at 823K the adsorption of ethylene is inhibited with lower loading than those of propylene.

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