Pseudo hard-sphere potential for use in continuous molecular-dynamics simulation of spherical and chain molecules

2012 ◽  
Vol 137 (14) ◽  
pp. 144505 ◽  
Author(s):  
J. Jover ◽  
A. J. Haslam ◽  
A. Galindo ◽  
G. Jackson ◽  
E. A. Müller
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Dynamics Simulation ◽  
Chain Molecules

Free Volume Distribution in Polymer Liquid and Glass Evaluated by Molecular Dynamics Simulation

1990 ◽  
Vol 215 ◽  
Author(s):  
R. J. Roe ◽  
D. Rigby
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Free Volume ◽  
Hard Spheres ◽  
Voronoi Tessellation ◽  
Dynamics Simulation ◽  
Volume Distribution ◽  
Chain Molecules ◽  
Polymer Liquid ◽  
Shape And Size

AbstractMolecular dynamics simulation has been performed with dense systems of alkane-like chain molecules. Distribution of occupied and unoccupied space in the system was then evaluated by the technique of Voronoi tessellation of space and by enumeration of the cavities formed when hard spheres of diameter D were assumed placed on atomic centers. The distribution of cavity volumes is extremely broad and often exhibits a bimodal or trimodal character. These cavities change shape and size with time even at temperatures much below Tg.

Molecular dynamics simulation of binary hard sphere colloids near the glass transition

RSC Advances ◽  
2014 ◽  
Vol 4 (41) ◽  
pp. 21631-21637 ◽  
Author(s):  
Frank van Swol ◽  
Dimiter N. Petsev
Keyword(s):  
Molecular Dynamics ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Hard Sphere ◽  
Dynamics Simulation ◽  
Molecular Dynamics Results

We present extended timescale molecular dynamics results of binary hard sphere systems near the glass transition.

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