Importance of ZIF-90 Lattice Flexibility on Diffusion, Permeation, and Lattice Structure for an adsorbed H2/CH4 Gas Mixture: A Re-Examination by Gibbs Ensemble Monte Carlo and Molecular Dynamics Simulations

2017 ◽  
Vol 121 (19) ◽  
pp. 10455-10462 ◽  
Author(s):  
T. Chokbunpiam ◽  
S. Fritzsche ◽  
J. Caro ◽  
C. Chmelik ◽  
W. Janke ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulations ◽  
Lattice Structure ◽  
Gibbs Ensemble ◽  
Gas Mixture ◽  
Ensemble Monte Carlo ◽  
Gibbs Ensemble Monte Carlo ◽  
Dynamics Simulations

Gibbs-ensemble Monte Carlo simulation of H2−He mixtures

2021 ◽  
Vol 103 (1) ◽  
Author(s):  
Armin Bergermann ◽  
Martin French ◽  
Manuel Schöttler ◽  
Ronald Redmer
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Gibbs Ensemble ◽  
Ensemble Monte Carlo ◽  
Ensemble Monte Carlo Simulation ◽  
Gibbs Ensemble Monte Carlo

Gibbs-ensemble Monte Carlo simulation of H2–H2O mixtures

2021 ◽  
Author(s):  
Armin Bergermann ◽  
Martin French ◽  
Ronald Redmer
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Giant Planets ◽  
Gibbs Ensemble ◽  
Miscibility Gap ◽  
Ensemble Monte Carlo ◽  
Ensemble Monte Carlo Simulation ◽  
Gibbs Ensemble Monte Carlo

The miscibility gap in H2–H2O mixtures is investigated by conducting Gibbs-ensemble Monte Carlo simulations. Our results indicate that H2–H2O immiscibility regions may have a significant impact on the structure and evolution of ice giant planets.

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