Monte Carlo Simulations Reveal New Design Principles for Efficient Nanoradiosensitizers Based on Nanoscale Metal–Organic Frameworks

2021 ◽  
pp. 2104249
Author(s):  
Ziwan Xu ◽  
Kaiyuan Ni ◽  
Jianming Mao ◽  
Taokun Luo ◽  
Wenbin Lin
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Metal Organic Frameworks ◽  
Design Principles ◽  
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.

scholarly journals First principles Monte Carlo simulations of unary and binary adsorption: CO2, N2, and H2O in Mg-MOF-74

2018 ◽  
Vol 54 (77) ◽  
pp. 10816-10819 ◽  
Author(s):  
Evgenii O. Fetisov ◽  
Mansi S. Shah ◽  
Jeffrey R. Long ◽  
Michael Tsapatsis ◽  
J. Ilja Siepmann
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
First Principles ◽  
Metal Organic Frameworks ◽  
Binary Adsorption ◽  
Metal Organic ◽  
Unsaturated Metal Sites

Dative bonding of adsorbate molecules onto coordinatively-unsaturated metal sites in metal–organic frameworks (MOFs) can lead to unique adsorption selectivities.

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