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.

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.

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.

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