Correlation Effects in Diffusion of CH4/CF4Mixtures in MFI Zeolite. A Study Linking MD Simulations with the Maxwell−Stefan Formulation

Langmuir ◽  
2003 ◽  
Vol 19 (19) ◽  
pp. 7977-7988 ◽  
Author(s):  
Anastasios I. Skoulidas ◽  
David S. Sholl ◽  
Rajamani Krishna
Keyword(s):  
Md Simulations ◽  
Zeolite A ◽  
Correlation Effects ◽  
Mfi Zeolite

Adsorption and Separation Mechanism of Thiophene/Benzene in MFI Zeolite: A GCMC Study

2017 ◽  
Vol 121 (46) ◽  
pp. 25818-25826 ◽  
Author(s):  
Hui Fu ◽  
Yajun Wang ◽  
Tianhao Zhang ◽  
Chaohe Yang ◽  
Honghong Shan
Keyword(s):  
Separation Mechanism ◽  
Zeolite A ◽  
Mfi Zeolite

scholarly journals Insights on a Hierarchical MFI Zeolite: A Combined Spectroscopic and Catalytic Approach for Exploring the Multilevel Porous System Down to the Active Sites

2021 ◽  
Author(s):  
Alessia Airi ◽  
Matteo Signorile ◽  
Francesca Bonino ◽  
Pierluigi Quagliotto ◽  
Silvia Bordiga ◽  
...  
Keyword(s):  
Active Sites ◽  
Porous System ◽  
Zeolite A ◽  
Mfi Zeolite

Molecular Simulations of Water and Paracresol in MFI Zeolite - A Monte Carlo Study

Langmuir ◽  
2009 ◽  
Vol 25 (19) ◽  
pp. 11598-11607 ◽  
Author(s):  
L. Narasimhan ◽  
Pascal Boulet ◽  
Bogdan Kuchta ◽  
Oliver Schaef ◽  
Renaud Denoyel ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Molecular Simulations ◽  
Monte Carlo Study ◽  
Zeolite A ◽  
Mfi Zeolite

scholarly journals Effect of external pressure on the release of methane through MFI zeolite nanochannels

RSC Advances ◽  
2020 ◽  
Vol 10 (61) ◽  
pp. 37507-37514
Author(s):  
Xu Cheng ◽  
Zhigang Li ◽  
Ya-Ling He
Keyword(s):  
Molecular Dynamics ◽  
Md Simulations ◽  
External Pressure ◽  
Mfi Zeolite

In this work, the effects of external pressure on the release of methane through zeolite nanochannels are studied through molecular dynamics (MD) simulations.

Toluene ethylation with ethanol over Ga-MFI zeolite: a kinetic study

1992 ◽  
Vol 31 (4) ◽  
pp. 1012-1016 ◽  
Author(s):  
Parimal A. Parikh ◽  
N. Subrahmanyam ◽  
Yajnavalkya S. Bhat ◽  
Anand B. Halgeri
Keyword(s):  
Kinetic Study ◽  
Zeolite A ◽  
Mfi Zeolite

Correlation effects on the structure and dynamics of the H3O+ hydrate: B3LYP/MM and MP2/MM MD simulations

2011 ◽  
Vol 13 (36) ◽  
pp. 16190 ◽  
Author(s):  
Thanawat Somtua ◽  
Anan Tongraar
Keyword(s):  
Md Simulations ◽  
Correlation Effects ◽  
Structure And Dynamics

Assessment of the Low-Temperature Nonoxidative Activation of Methane over H-Galloaluminosilicate (MFI) Zeolite: A C-13 Labelling Investigation

2002 ◽  
Vol 205 (1) ◽  
pp. 217-220 ◽  
Author(s):  
Claude M. Naccache ◽  
Paul Mériaudeau ◽  
Gilbert Sapaly ◽  
Le Van Tiep ◽  
Younès Ben Taârit
Keyword(s):  
Low Temperature ◽  
Zeolite A ◽  
Mfi Zeolite

What correlation effects are covered by density functional theory?

2000 ◽  
Vol 98 (20) ◽  
pp. 1639-1658 ◽  
Author(s):  
Yuan He, Jurgen Grafenstein, Elfi Kraka,
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Correlation Effects ◽  
Functional Theory
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