scholarly journals An Exact Algorithm to Detect the Percolation Transition in Molecular Dynamics Simulations of Cross-Linking Polymer Networks

2021 ◽  
Vol 17 (10) ◽  
pp. 6449-6457
Author(s):  
Mattia Livraghi ◽  
Kevin Höllring ◽  
Christian R. Wick ◽  
David M. Smith ◽  
Ana-Sunčana Smith
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Networks ◽  
Exact Algorithm ◽  
Cross Linking ◽  
Percolation Transition ◽  
Dynamics Simulations

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

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.

scholarly journals Solving protein structures using short-distance cross-linking constraints as a guide for discrete molecular dynamics simulations

2017 ◽  
Vol 3 (7) ◽  
pp. e1700479 ◽  
Author(s):  
Nicholas I. Brodie ◽  
Konstantin I. Popov ◽  
Evgeniy V. Petrotchenko ◽  
Nikolay V. Dokholyan ◽  
Christoph H. Borchers
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Short Distance ◽  
Protein Structures ◽  
Cross Linking ◽  
Discrete Molecular Dynamics ◽  
Dynamics Simulations

Permanent Set of Cross-Linking Networks:  Comparison of Theory with Molecular Dynamics Simulations

2006 ◽  
Vol 39 (16) ◽  
pp. 5521-5530 ◽  
Author(s):  
Dana R. Rottach ◽  
John G. Curro ◽  
Joanne Budzien ◽  
Gary S. Grest ◽  
Carsten Svaneborg ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Cross Linking ◽  
Permanent Set ◽  
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.

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