Characterization of Barnett Shale Kerogen Pore Size Distribution using DFT Analysis and Grand Canonical Monte Carlo Simulations

2011 ◽  
Author(s):  
Adelola Gbemisola Adesida ◽  
I. Akkutlu ◽  
Daniel E. Resasco ◽  
Chandra Shekhar Rai
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Barnett Shale ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

Precise Characterization of Selected Silica-Based Materials from Grand Canonical Monte Carlo Simulations

2006 ◽  
Vol 514-516 ◽  
pp. 1396-1400 ◽  
Author(s):  
Carmelo Herdes ◽  
Miguel A. Santos ◽  
Francisco Medina ◽  
Lourdes F. Vega
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Adsorption Data ◽  
Individual Adsorption ◽  
Alternative Procedures ◽  
Grand Canonical

We present results concerning the characterization of selected silica-based materials from a molecular modeling approach, together with some physical and mathematical tests to check the reliability of the obtained results. The experimental adsorption data is used in combination with Monte Carlo simulations and a regularization procedure in order to propose a reliable Pore Size Distribution (PSD). Individual adsorption isotherms are obtained by Monte Carlo simulations performed in the Grand Canonical ensemble. The methodology is applied to M41S materials, chosen due to their well defined pore geometry and pore size distribution, obtainable from alternative procedures. Our results are in excellent agreement with previous published results, demonstrating the reliability of this methodology for the characterization of other materials, with less well-defined structural properties.

scholarly journals Adsorption and separation of binary and ternary mixtures of SO2, CO2 and N2 by ordered carbon nanotube arrays: grand-canonical Monte Carlo simulations

2016 ◽  
Vol 18 (5) ◽  
pp. 4112-4120 ◽  
Author(s):  
Mahshid Rahimi ◽  
Jayant K. Singh ◽  
Florian Müller-Plathe
Keyword(s):  
Monte Carlo ◽  
Carbon Nanotube ◽  
Monte Carlo Simulations ◽  
Pore Size ◽  
Ternary Mixtures ◽  
Nanotube Arrays ◽  
Grand Canonical Monte Carlo ◽  
Carbon Nanotube Arrays ◽  
Binary And Ternary Mixtures ◽  
Grand Canonical

The selectivity value is found here to range from 4 to 16, indicating that the optimization of pore size tuning can increase it by 4 times.

Determination of Micropore Size Distribution from Grand Canonical Monte Carlo Simulations and Experimental CO2Isotherm Data

Langmuir ◽  
1997 ◽  
Vol 13 (10) ◽  
pp. 2795-2802 ◽  
Author(s):  
S. Samios ◽  
A. K. Stubos ◽  
N. K. Kanellopoulos ◽  
R. F. Cracknell ◽  
G. K. Papadopoulos ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Size Distribution ◽  
Grand Canonical Monte Carlo ◽  
Micropore Size Distribution ◽  
Grand Canonical ◽  
Micropore Size

Pore size distribution of ordered nanostructured carbon CMK-3 by means of experimental techniques and Monte Carlo simulations

2013 ◽  
Vol 180 ◽  
pp. 71-78 ◽  
Author(s):  
Deicy Barrera ◽  
Mara Dávila ◽  
Valeria Cornette ◽  
J.C. Alexandre de Oliveira ◽  
Raúl H. López ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Experimental Techniques ◽  
Nanostructured Carbon

Sub-nanometer pore formation in single-molecule-thick polyurea molecular-sieving membrane: a computational study

2018 ◽  
Vol 20 (24) ◽  
pp. 16463-16468
Author(s):  
Seongjin Park ◽  
Yves Lansac ◽  
Yun Hee Jang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Single Molecule ◽  
Pore Formation ◽  
Computational Study ◽  
Molecular Models ◽  
Molecular Sieving

The surprisingly narrow sub-nm-pore-size distribution and urea-versus-glucose selectivity of a single-molecule-thick polyurea membrane are explained by Monte Carlo simulations on simple molecular models.

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