Cavity size distributions in high free volume glassy polymers by molecular simulation

Polymer ◽  
2004 ◽  
Vol 45 (11) ◽  
pp. 3907-3912 ◽  
Author(s):  
Xiao-Yan Wang ◽  
Kenneth M. Lee ◽  
Ying Lu ◽  
Matthew T. Stone ◽  
I.C. Sanchez ◽  
...  
Keyword(s):  
Molecular Simulation ◽  
Free Volume ◽  
Glassy Polymers ◽  
Size Distributions ◽  
Cavity Size

A molecular simulation study of cavity size distributions and diffusion in para and meta isomers

Polymer ◽  
2005 ◽  
Vol 46 (21) ◽  
pp. 9155-9161 ◽  
Author(s):  
Xiao-Yan Wang ◽  
Pieter J. in 't Veld ◽  
Ying Lu ◽  
Benny D. Freeman ◽  
Isaac C. Sanchez
Keyword(s):  
Molecular Simulation ◽  
Simulation Study ◽  
Size Distributions ◽  
Cavity Size ◽  
And Diffusion

scholarly journals Structure and Properties of High and Low Free Volume Polymers Studied by Molecular Dynamics Simulation

Computation ◽  
2019 ◽  
Vol 7 (2) ◽  
pp. 27 ◽  
Author(s):  
Mikhail Mazo ◽  
Nikolay Balabaev ◽  
Alexandre Alentiev ◽  
Ivan Strelnikov ◽  
Yury Yampolskii
Keyword(s):  
Molecular Dynamics ◽  
Free Volume ◽  
Chemical Nature ◽  
Glassy Polymers ◽  
Dynamics Simulation ◽  
Size Distributions ◽  
Structure And Properties ◽  
Delaunay Tessellation ◽  
Accessible Volume ◽  
Probe Size

Using molecular dynamics, a comparative study was performed of two pairs of glassy polymers, low permeability polyetherimides (PEIs) and highly permeable Si-containing polytricyclononenes. All calculations were made with 32 independent models for each polymer. In both cases, the accessible free volume (AFV) increases with decreasing probe size. However, for a zero-size probe, the curves for both types of polymers cross the ordinate in the vicinity of 40%. The size distribution of free volume in PEI and highly permeable polymers differ significantly. In the former case, they are represented by relatively narrow peaks, with the maxima in the range of 0.5–1.0 Å for all the probes from H2 to Xe. In the case of highly permeable Si-containing polymers, much broader peaks are observed to extend up to 7–8 Å for all the gaseous probes. The obtained size distributions of free volume and accessible volume explain the differences in the selectivity of the studied polymers. The surface area of AFV is found for PEIs using Delaunay tessellation. Its analysis and the chemical nature of the groups that form the surface of free volume elements are presented and discussed.

Role of free volume in molecular mobility and performance of glassy polymers for corrosion-protective coatings

2020 ◽  
Vol 55 (2) ◽  
pp. 145-158
Author(s):  
A. J. Hill ◽  
A. W. Thornton ◽  
R. H. J. Hannink ◽  
J. D. Moon ◽  
B. D. Freeman
Keyword(s):  
Free Volume ◽  
Molecular Mobility ◽  
Protective Coatings ◽  
Glassy Polymers ◽  
And Performance

scholarly journals Interrelation between mechanical response, strain field, and local free volume evolution in glassy polymers: Seeking the atomistic origin of post-yield softening

2018 ◽  
Vol 12 (1) ◽  
pp. 2-12 ◽  
Author(s):  
H. Goodarzi Hosseinabadi ◽  
R. Bagheri ◽  
T. Gigl ◽  
C. Hugenschmidt ◽  
D. Raps ◽  
...  
Keyword(s):  
Free Volume ◽  
Strain Field ◽  
Mechanical Response ◽  
Glassy Polymers

Determination of cavity-growth rates from cavity-size distributions

1986 ◽  
Vol 54 (4) ◽  
pp. 489-500 ◽  
Author(s):  
J. H. Schneibel ◽  
L. Martinez
Keyword(s):  
Growth Rates ◽  
Cavity Growth ◽  
Size Distributions ◽  
Cavity Size
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