scholarly journals Monte Carlo and molecular dynamics simulation of the glass transition of polymers

1999 ◽  
Vol 11 (10A) ◽  
pp. A47-A55 ◽  
Author(s):  
Kurt Binder ◽  
Jörg Baschnagel ◽  
Christoph Bennemann ◽  
Wolfgang Paul
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation

Atomic Motion in Amorphous Ni81B19 Studied by Reverse Monte Carlo and Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
Barend J. Thijsse ◽  
Leon Van Ee ◽  
Jilt Sietsma
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Monte Carlo Method ◽  
Dynamics Simulation ◽  
Atomic Motion ◽  
Reverse Monte Carlo ◽  
Dynamics Simulations ◽  
Reverse Monte Carlo Method

ABSTRACTMolecular dynamics simulations of glassy Ni81B19, starting with a configuration obtained by the Reverse Monte Carlo Method, indicate a calorimetrie glass transition at 960 K and point to a significant change in the atomic dynamics between 960 and 1200 K. Above this range, normal liquid-like behavior is found; at lower temperatures, we find a residual diffusivity and cooperative atomic Motion. Atomic jumps are processes smeared out in time and space over continuous rather than discrete scales.

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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