Molecular dynamics simulations of gas diffusion through polymer networks

1990 ◽  
Vol 23 (21) ◽  
pp. 4653-4657 ◽  
Author(s):  
J. Sonnenburg ◽  
J. Gao ◽  
J. H. Weiner
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Networks ◽  
Gas Diffusion ◽  
Dynamics Simulations

Exploring secondary interactions and the role of temperature in moisture-contaminated polymer networks through molecular simulations

Soft Matter ◽  
2021 ◽  
Vol 17 (10) ◽  
pp. 2942-2956
Author(s):  
Rishabh D. Guha ◽  
Ogheneovo Idolor ◽  
Katherine Berkowitz ◽  
Melissa Pasquinelli ◽  
Landon R. Grace
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Temperature Variation ◽  
Polymer Networks ◽  
Molecular Simulations ◽  
Effect Of Temperature ◽  
Secondary Interactions ◽  
Dynamics Simulations ◽  
Secondary Bonding

We investigated the effect of temperature variation on the secondary bonding interactions between absorbed moisture and epoxies with different morphologies using molecular dynamics simulations.

Modeling gas transport in polymer-grafted nanoparticle membranes

Soft Matter ◽  
2019 ◽  
Vol 15 (3) ◽  
pp. 424-432 ◽  
Author(s):  
J. Wesley Barnett ◽  
Sanat K. Kumar
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Transport ◽  
Gas Diffusion ◽  
Coarse Grained ◽  
Dynamics Simulations ◽  
Grafted Nanoparticle ◽  
Matrix Free ◽  
Coarse Grained Molecular Dynamics

We show that coarse-grained molecular dynamics simulations do not capture experimental trends for the gas diffusion in matrix-free polymer-grafted nanoparticle-based membranes.

Gas Diffusion in a Porous Organic Cage: Analysis of Dynamic Pore Connectivity Using Molecular Dynamics Simulations

2014 ◽  
Vol 118 (24) ◽  
pp. 12734-12743 ◽  
Author(s):  
Daniel Holden ◽  
Kim E. Jelfs ◽  
Abbie Trewin ◽  
David J. Willock ◽  
Maciej Haranczyk ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Gas Diffusion ◽  
Pore Connectivity ◽  
Dynamics Simulations

Hydrophilic dangling chain interfacial segregation in polyurethane networks at aqueous interfaces and its underlying mechanisms: molecular dynamics simulations

2020 ◽  
Vol 22 (45) ◽  
pp. 26351-26363
Author(s):  
Hassan Ghermezcheshme ◽  
Hesam Makki ◽  
Mohsen Mohseni ◽  
Morteza Ebrahimi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Networks ◽  
Aqueous Interfaces ◽  
Polyurethane Networks ◽  
Interfacial Segregation ◽  
Underlying Mechanisms ◽  
Dynamics Simulations

Brush formation of polymer networks with hydrophilic dangling chains and its underlying mechanisms.

Coarse-grained molecular dynamics simulations of ionic polymer networks

2008 ◽  
Vol 12 (3) ◽  
pp. 205-220 ◽  
Author(s):  
T. E. Dirama ◽  
V. Varshney ◽  
K. L. Anderson ◽  
J. A. Shumaker ◽  
J. A. Johnson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Networks ◽  
Coarse Grained ◽  
Ionic Polymer ◽  
Dynamics Simulations ◽  
Coarse Grained Molecular Dynamics

Molecular Dynamics Simulations of Polymer Networks Undergoing Sequential Cross-Linking and Scission Reactions

2007 ◽  
Vol 40 (1) ◽  
pp. 131-139 ◽  
Author(s):  
Dana R. Rottach ◽  
John G. Curro ◽  
Joanne Budzien ◽  
Gary S. Grest ◽  
Carsten Svaneborg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Networks ◽  
Cross Linking ◽  
Dynamics Simulations
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