scholarly journals Molecular simulation of CO2/CH4/H2O competitive adsorption and diffusion in brown coal

RSC Advances ◽  
2019 ◽  
Vol 9 (6) ◽  
pp. 3004-3011 ◽  
Author(s):  
Wenning Zhou ◽  
Haobo Wang ◽  
Zhe Zhang ◽  
Hongxia Chen ◽  
Xunliang Liu
Keyword(s):  
Molecular Simulation ◽  
Brown Coal ◽  
Competitive Adsorption ◽  
Md Simulations ◽  
And Diffusion

Competitive adsorption and diffusion behaviours of CO2/CH4/H2O in brown coal were explored by GCMC and MD simulations.

scholarly journals Water and Deuterium Oxide Permeability through Aquaporin 1: MD Predictions and Experimental Verification

2007 ◽  
Vol 130 (1) ◽  
pp. 111-116 ◽  
Author(s):  
Artem B. Mamonov ◽  
Rob D. Coalson ◽  
Mark L. Zeidel ◽  
John C. Mathai
Keyword(s):  
Deuterium Oxide ◽  
Diffusion Constant ◽  
Structural Data ◽  
Md Simulations ◽  
Water Model ◽  
Aquaporin 1 ◽  
Self Diffusion ◽  
Osmotic Permeability ◽  
Protein Channels ◽  
And Diffusion

Determining the mechanisms of flux through protein channels requires a combination of structural data, permeability measurement, and molecular dynamics (MD) simulations. To further clarify the mechanism of flux through aquaporin 1 (AQP1), osmotic pf (cm3/s/pore) and diffusion pd (cm3/s/pore) permeability coefficients per pore of H2O and D2O in AQP1 were calculated using MD simulations. We then compared the simulation results with experimental measurements of the osmotic AQP1 permeabilities of H2O and D2O. In this manner we evaluated the ability of MD simulations to predict actual flux results. For the MD simulations, the force field parameters of the D2O model were reparameterized from the TIP3P water model to reproduce the experimentally observed difference in the bulk self diffusion constants of H2O vs. D2O. Two MD systems (one for each solvent) were constructed, each containing explicit palmitoyl-oleoyl-phosphatidyl-ethanolamine (POPE) phospholipid molecules, solvent, and AQP1. It was found that the calculated value of pf for D2O is ∼15% smaller than for H2O. Bovine AQP1 was reconstituted into palmitoyl-oleoyl-phosphatidylcholine (POPC) liposomes, and it was found that the measured macroscopic osmotic permeability coefficient Pf (cm/s) of D2O is ∼21% lower than for H2O. The combined computational and experimental results suggest that deuterium oxide permeability through AQP1 is similar to that of water. The slightly lower observed osmotic permeability of D2O compared to H2O in AQP1 is most likely due to the lower self diffusion constant of D2O.

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.

scholarly journals Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores

Computation ◽  
2015 ◽  
Vol 3 (4) ◽  
pp. 687-700 ◽  
Author(s):  
Hongguang Sui ◽  
Jun Yao ◽  
Lei Zhang
Keyword(s):  
Molecular Simulation ◽  
Shale Gas ◽  
Gas Adsorption ◽  
And Diffusion

scholarly journals Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

Membranes ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 98 ◽  
Author(s):  
Niki Vergadou ◽  
Doros N. Theodorou
Keyword(s):  
Small Molecules ◽  
Molecular Simulation ◽  
Glassy Polymer ◽  
Polymeric Materials ◽  
Gas Separations ◽  
Polymeric Systems ◽  
Wide Range ◽  
Multiscale Problem ◽  
Polymer Configurations ◽  
And Diffusion

With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed.

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.

The adsorption and fast transport of Xe in single walled carbon nanotubes

RSC Advances ◽  
2016 ◽  
Vol 6 (94) ◽  
pp. 91295-91300 ◽  
Author(s):  
Wanling Shen ◽  
Xin Li
Keyword(s):  
Carbon Nanotubes ◽  
Single Walled Carbon Nanotubes ◽  
Md Simulations ◽  
Single Walled Carbon ◽  
Fast Transport ◽  
Walled Carbon Nanotubes ◽  
And Diffusion

Combined GCMC and MD simulations have been used to investigate the adsorption and diffusion of Xe gases in carbon nanotubes (CNTs) at different conditions.

Small-molecule gas sorption and diffusion in coal: Molecular simulation

Energy ◽  
2010 ◽  
Vol 35 (7) ◽  
pp. 2939-2944 ◽  
Author(s):  
Haixiang Hu ◽  
Xiaochun Li ◽  
Zhiming Fang ◽  
Ning Wei ◽  
Qianshu Li
Keyword(s):  
Molecular Simulation ◽  
Small Molecule ◽  
Gas Sorption ◽  
And Diffusion
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