Monte Carlo Simulations of Nanopore Compartmentalization Yield Fingerprint Adsorption Isotherms as a Rationale for Advanced Structure Characterization of Metal–Organic Frameworks

2021 ◽  
Author(s):  
Shivam Parashar ◽  
Qing Zhu ◽  
Silvio Dantas ◽  
Alexander V. Neimark
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Adsorption Isotherms ◽  
Metal Organic Frameworks ◽  
Structure Characterization ◽  
Metal Organic

Screening of bio-compatible metal–organic frameworks as potential drug carriers using Monte Carlo simulations

2014 ◽  
Vol 2 (7) ◽  
pp. 766-774 ◽  
Author(s):  
María C. Bernini ◽  
David Fairen-Jimenez ◽  
Marcelo Pasinetti ◽  
Antonio J. Ramirez-Pastor ◽  
Randall Q. Snurr
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Drug Carriers ◽  
Potential Drug ◽  
Metal Organic

Monte Carlo Simulations to Examine the Role of Pore Structure on Ambient Air Separation in Metal–Organic Frameworks

2018 ◽  
Vol 57 (28) ◽  
pp. 9240-9253 ◽  
Author(s):  
Sean M. McIntyre ◽  
Bohan Shan ◽  
Ruitong Wang ◽  
Congwei Zhong ◽  
Jichang Liu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Pore Structure ◽  
Metal Organic Frameworks ◽  
Ambient Air ◽  
Air Separation ◽  
Metal Organic

Adsorption of CO2 in metal organic frameworks of different metal centres: Grand Canonical Monte Carlo simulations compared to experiments

Adsorption ◽  
2007 ◽  
Vol 13 (5-6) ◽  
pp. 461-467 ◽  
Author(s):  
Naseem A. Ramsahye ◽  
Guillaume Maurin ◽  
Sandrine Bourrelly ◽  
Philip L. Llewellyn ◽  
Thomas Devic ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Metal Organic ◽  
Adsorption Of Co2 ◽  
Grand Canonical

scholarly journals Pore-filling contamination in metal–organic frameworks

2018 ◽  
Vol 20 (36) ◽  
pp. 23616-23624 ◽  
Author(s):  
Joseph Glover ◽  
Elena Besley
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Surface Area ◽  
Metal Organic Frameworks ◽  
Grand Canonical Monte Carlo ◽  
Pore Filling ◽  
Metal Organic ◽  
Grand Canonical

Grand canonical Monte Carlo simulations are used to assess how pore-filling contamination affects the surface area measurements in several MOFs.

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