Reconciliation between experimental and Monte Carlo-based simulation of the pore size distribution in mesoporous silicon

2008 ◽  
Vol 19 (29) ◽  
pp. 295701 ◽  
Author(s):  
Jalil Khajepour Tadvani ◽  
Cavus Falamaki
Keyword(s):  
Monte Carlo ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Mesoporous Silicon

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

Characterization of Virtual Nano-Structures through the Use of Monte Carlo Integration

2008 ◽  
Vol 32 ◽  
pp. 275-278 ◽  
Author(s):  
Luis F. Herrera ◽  
Duong D. Do ◽  
Greg R. Birkett
Keyword(s):  
Monte Carlo ◽  
Pore Size Distribution ◽  
Pore Size ◽  
Size Distribution ◽  
Surface Area ◽  
Molecular Model ◽  
Monte Carlo Integration ◽  
Porous Solids ◽  
Molecular Models ◽  
Novel Materials

The determination of the properties of porous solids remains an integral element to the understanding of adsorption, transport and reaction processes in new and novel materials. The advent of molecular simulation has led to an improved understanding and prediction of adsorption processes using molecular models. These molecular models have removed the constraints of traditional adsorption theories, which require rigid assumptions about the structure of a material. However, even if we possess a full molecular model of a solid, it is still desirable to define the properties of this solid in a standard manner with quantities such as the accessible volume, surface area and pore size distribution. This talk will present Monte Carlo integration methods for calculating these quantities in a physically meaningful and unambiguous way. The proposed methods for calculating the surface area and pore size distribution were tested on an array of idealised solid configurations including cylindrical and cubic pores. The method presented is adequate for all configurations tested giving confidence to its applicability to disordered solids. The method is further tested by using several different noble gas probe molecules. Finally, the results of this technique are compared against those obtained by applying the BET equation for a range of novel materials.

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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