Crossover from the Rouse to the Entangled Polymer Melt Regime:  Signals from Long, Detailed Atomistic Molecular Dynamics Simulations, Supported by Rheological Experiments

2003 ◽  
Vol 36 (4) ◽  
pp. 1376-1387 ◽  
Author(s):  
V. A. Harmandaris ◽  
V. G. Mavrantzas ◽  
D. N. Theodorou ◽  
M. Kröger ◽  
J. Ramírez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Polymer Melt ◽  
Entangled Polymer ◽  
Rheological Experiments ◽  
Dynamics Simulations

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

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.

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

scholarly journals Maximally stiffening composites require maximally coupled rather than maximally entangled polymer species

Soft Matter ◽  
2019 ◽  
Vol 15 (33) ◽  
pp. 6703-6717 ◽  
Author(s):  
Davide Michieletto ◽  
Robert Fitzpatrick ◽  
Rae M. Robertson-Anderson
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Optical Tweezers ◽  
Entangled Polymer ◽  
Dynamics Simulations ◽  
Polymer Species

We couple Molecular Dynamics simulations with optical tweezers microrheology to discover that DNA–actin composites display maximal stiffening when the two species have similar number of entanglements and not when entanglements are maximized.

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