scholarly journals The free-volume structure of a polymer melt, poly(vinyl methylether) from molecular dynamics simulations and cavity analysis

2009 ◽  
Vol 131 (6) ◽  
pp. 064903 ◽  
Author(s):  
Dušan Račko ◽  
Sara Capponi ◽  
Fernando Alvarez ◽  
Juan Colmenero ◽  
Josef Bartoš
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Volume ◽  
Polymer Melt ◽  
Dynamics Simulations

On the Relationship of the Relative Intensity I3 and a Cavity Number as Obtained from Computer Simulations

2012 ◽  
Vol 733 ◽  
pp. 183-189 ◽  
Author(s):  
Dušan Račko
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Volume ◽  
Computer Simulations ◽  
Relative Intensity ◽  
Complex Behavior ◽  
Volume Analysis ◽  
Dynamics Simulations ◽  
Relationship Of ◽  
The Relationship

In this contribution a generalized picture of the cavity number behavior is obtained by means of molecular dynamics simulations and consequent free volume analysis. The cavity number obtained for free volume cavities defined by different probe radii shows a complex behavior with the temperature. The number of cavities determined by small probes drops with the temperature. The number of cavities determined by large probes increases. This complex behavior of the cavity number can be discussed with the distinct behavior of the relative intensity, as observed in the experiment, and a support for the most basic of assumptions, that the cavity number relates to the relative intensity, is given.

scholarly journals Influence of wall heterogeneity on nanoscopically confined polymers

2019 ◽  
Vol 21 (2) ◽  
pp. 772-779 ◽  
Author(s):  
Raffaele Pastore ◽  
Alessio David ◽  
Mosè Casalegno ◽  
Francesco Greco ◽  
Guido Raos
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Spatial Correlation ◽  
Polymer Melt ◽  
Confined Polymers ◽  
Strongly Interacting ◽  
Dynamics Simulations

We investigate via molecular dynamics simulations the behaviour of a polymer melt confined between surfaces with increasing spatial correlation (patchiness) of weakly and strongly interacting sites.

scholarly journals Free volume and internal structural evolution during creep in model amorphous polyethylene by Molecular Dynamics simulations

Polymer ◽  
2019 ◽  
Vol 170 ◽  
pp. 85-100 ◽  
Author(s):  
A.L. Bowman ◽  
S. Mun ◽  
S. Nouranian ◽  
B.D. Huddleston ◽  
S.R. Gwaltney ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Free Volume ◽  
Structural Evolution ◽  
Dynamics Simulations

The Free Volume Dynamics

2012 ◽  
Vol 733 ◽  
pp. 33-37 ◽  
Author(s):  
Dušan Račko ◽  
Jozef Krištiak
Keyword(s):  
Molecular Dynamics ◽  
Liquid Phase ◽  
Molecular Dynamics Simulations ◽  
Free Volume ◽  
Time Scale ◽  
Computational Algorithm ◽  
Present Contribution ◽  
Positronium Lifetime ◽  
The Common ◽  
Dynamics Simulations

In the present contribution the dynamics of the intermolecular free volume is investigated. For this purpose a new computational algorithm has been proposed and programmed. The free volume is analyzed along the atomistic trajectory obtained by molecular dynamics simulations and a picture on time averaged free volume structure is obtained. The picture showed two distinct regimes of the free volume dynamics at pico-second and nano-second time-scale in liquid. The analysis has shown that at the time scale of the ortho-positronium lifetime and in the liquid phase the free volume microstructure ceases to exist in rigid cavities. This picture is consistent with the common considerations on the o-Ps existence, which suppose the o-Ps atom digging its own holes/cavities in liquids around the temperature of the o-Ps lifetime saturates.

Investigations on 6FDA/BPDA-DAM polymer melt properties and CO2 adsorption using molecular dynamics simulations

2020 ◽  
Vol 613 ◽  
pp. 118377 ◽  
Author(s):  
Projesh Kumar Roy ◽  
Kishant Kumar ◽  
Foram M. Thakkar ◽  
Amar Deep Pathak ◽  
K.Ganapathy Ayappa ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Co2 Adsorption ◽  
Polymer Melt ◽  
Dynamics Simulations
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