Nonequilibrium molecular dynamics of the rheological and structural properties of linear and branched molecules. Simple shear and poiseuille flows; instabilities and slip

2005 ◽  
Vol 123 (5) ◽  
pp. 054907 ◽  
Author(s):  
Jorge Castillo-Tejas ◽  
Juan F. J. Alvarado ◽  
Guillermo González-Alatorre ◽  
Gabriel Luna-Bárcenas ◽  
Isaac C. Sanchez ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Structural Properties ◽  
Simple Shear ◽  
Nonequilibrium Molecular Dynamics ◽  
Poiseuille Flows

Rheological and Structural Properties of Associated Polymer Networks Studied via Nonequilibrium Molecular Dynamics Simulation

2021 ◽  
Author(s):  
Yuankun Peng ◽  
Tongkui Yue ◽  
Sai Li ◽  
Ke Gao ◽  
Yachen Wang ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Structural Properties ◽  
Functional Groups ◽  
Molecular Level ◽  
Polymer Networks ◽  
Dynamics Simulation ◽  
Coarse Grained ◽  
Nonequilibrium Molecular Dynamics ◽  
Nonequilibrium Molecular Dynamics Simulation

An intensive understanding of the rheological and structural properties of polymer physical networks formed via the associative functional groups at the molecular level is still lacking. Herein, we employed coarse-grained...

scholarly journals Fluctuation Relations for Dissipative Systems in Constant External Magnetic Field: Theory and Molecular Dynamics Simulations

Entropy ◽  
2021 ◽  
Vol 23 (2) ◽  
pp. 146
Author(s):  
Alessandro Coretti ◽  
Lamberto Rondoni ◽  
Sara Bonella
Keyword(s):  
Magnetic Field ◽  
Molecular Dynamics ◽  
External Magnetic Field ◽  
Molecular Dynamics Simulations ◽  
Nonequilibrium Molecular Dynamics ◽  
Dissipative Systems ◽  
Common Belief ◽  
Fluctuation Relations ◽  
Dynamics Simulations ◽  
Constant External Magnetic Field

We illustrate how, contrary to common belief, transient Fluctuation Relations (FRs) for systems in constant external magnetic field hold without the inversion of the field. Building on previous work providing generalized time-reversal symmetries for systems in parallel external magnetic and electric fields, we observe that the standard proof of these important nonequilibrium properties can be fully reinstated in the presence of net dissipation. This generalizes recent results for the FRs in orthogonal fields—an interesting but less commonly investigated geometry—and enables direct comparison with existing literature. We also present for the first time a numerical demonstration of the validity of the transient FRs with nonzero magnetic field via nonequilibrium molecular dynamics simulations of a realistic model of liquid NaCl.

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