Molecular dynamics simulation of polymer liquid and glass. 4. Free-volume distribution

1990 ◽  
Vol 23 (26) ◽  
pp. 5312-5319 ◽  
Author(s):  
D. Rigby ◽  
R. J. Roe
1990 ◽  
Vol 215 ◽  
Author(s):  
R. J. Roe ◽  
D. Rigby

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.


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