Molecular dynamics simulation of a dense model bilayer of chain molecules with fixed head groups

1991 ◽  
Vol 95 (7) ◽  
pp. 5377-5386 ◽  
Author(s):  
A. Biswas ◽  
B. L. Schürmann
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Chain Molecules ◽  
Head Groups

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.

Understanding the interactions between sebum triglycerides and water: a molecular dynamics simulation study

2018 ◽  
Vol 20 (3) ◽  
pp. 1848-1860 ◽  
Author(s):  
Anna Sofia Tascini ◽  
Massimo G. Noro ◽  
Rongjun Chen ◽  
John M. Seddon ◽  
Fernando Bresme
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Water Transport ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Head Groups ◽  
Percolating Network

Sebum triglycerides actively contribute to the water transport across the sebum layerviathe percolating network of triglyceride head groups.

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
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