Spermine: an “invisible” component in the crystals of B-DNA. A grand canonical Monte Carlo and molecular dynamics simulation study

2001 ◽  
Vol 308 (5) ◽  
pp. 907-917 ◽  
Author(s):  
Nikolay Korolev ◽  
Alexander P Lyubartsev ◽  
Lars Nordenskiöld ◽  
Aatto Laaksonen
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Grand Canonical Monte Carlo ◽  
Grand Canonical

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.

scholarly journals Chemo-mechanical coupling in kerogen gas adsorption/desorption

2018 ◽  
Vol 20 (18) ◽  
pp. 12390-12395 ◽  
Author(s):  
Tuan Anh Ho ◽  
Yifeng Wang ◽  
Louise J. Criscenti
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Gas Adsorption ◽  
Dynamics Simulation ◽  
Hybrid Monte Carlo ◽  
Mechanical Coupling ◽  
Adsorption Desorption

Strong chemo-mechanical coupling in kerogen gas adsorption from a hybrid Monte Carlo/molecular dynamics simulation study.

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