Wettability of Al2O3 Surface by Organic Molecules: Insights from Molecular Dynamics Simulation

2017 ◽  
Vol 121 (42) ◽  
pp. 9929-9935 ◽  
Author(s):  
Yoshitake Suganuma ◽  
Satoru Yamamoto ◽  
Tomoyuki Kinjo ◽  
Takuya Mitsuoka ◽  
Kazuhiko Umemoto
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Organic Molecules ◽  
Dynamics Simulation

Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites

2006 ◽  
Vol 51 ◽  
pp. 140-144 ◽  
Author(s):  
E. Semprini ◽  
G. Perez ◽  
Ferdinanda Stefani ◽  
Patrizia Cafarelli ◽  
A. De Stefanis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Conformational Changes ◽  
Organic Molecules ◽  
Good Description ◽  
Dynamics Simulation ◽  
Grand Canonical Monte Carlo ◽  
Constrained Environments ◽  
Grand Canonical

Experimental results indicate that conformational changes of organic molecules occurring in the gaseous and in the liquid phase are hindered or lowered in constrained environments like zeolite pores. A successful understanding of the processes occurring in this type of materials requires a good description of the equilibrium properties, which can be calculated by the Grand Canonical Monte Carlo method. In particular, in the present work conformational changes, such as boat → chair for cyclohexane, are studied by molecular dynamics simulation, as a function of pore size and temperature.

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