Stochastic molecular dynamics study of trans–gauche isomerization processes in simple chain molecules

1980 ◽  
Vol 73 (8) ◽  
pp. 3688-3694 ◽  
Author(s):  
John A. Montgomery ◽  
Stephen L. Holmgren ◽  
David Chandler
Keyword(s):  
Molecular Dynamics ◽  
Chain Molecules ◽  
Simple Chain ◽  
Isomerization Processes

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 Study of Spherical Aggregates of Chain Molecules at Different Degrees of Hydrophilicity in Water Solution

Langmuir ◽  
2001 ◽  
Vol 17 (16) ◽  
pp. 5103-5110 ◽  
Author(s):  
Fabio Sterpone ◽  
Giuseppe Briganti ◽  
Carlo Pierleoni
Keyword(s):  
Molecular Dynamics ◽  
Water Solution ◽  
Chain Molecules

scholarly journals Molecular Dynamics Analysis of Coupling between Librational Motions and Isomeric Jumps in Chain Molecules

1996 ◽  
Vol 29 (7) ◽  
pp. 2510-2514 ◽  
Author(s):  
Canan Baysal ◽  
Ali R. Atilgan ◽  
Burak Erman ◽  
İvet Bahar
Keyword(s):  
Molecular Dynamics ◽  
Dynamics Analysis ◽  
Chain Molecules
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