Chain-Length Dependence of Polymer Dynamics: A Comparison of Results from Molecular Dynamics Simulations and Field-Cycling 1H NMR

2013 ◽  
Vol 46 (19) ◽  
pp. 7805-7811 ◽  
Author(s):  
André Bormuth ◽  
Marius Hofmann ◽  
Patrick Henritzi ◽  
Michael Vogel ◽  
Ernst A. Rössler
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
1H Nmr ◽  
Polymer Dynamics ◽  
Length Dependence ◽  
Comparison Of Results ◽  
Field Cycling ◽  
Dynamics Simulations

Multiscale Simulations of Polymer Flow Between Two Parallel Plates

2021 ◽  
Vol 143 (4) ◽  
Author(s):  
Hong-Ji Yan ◽  
Zhen-Hua Wan ◽  
Feng-Hua Qin ◽  
De-Jun Sun
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
Multiscale Method ◽  
Time Averaging ◽  
Parallel Plates ◽  
Large Spatial Scale ◽  
Dynamics Simulations ◽  
Pressure Driven Flow ◽  
Pressure Driven

Abstract A modified multiscale method without constitutive equation is proposed to investigate the microscopic information and macroscopic flow properties of polymeric fluid with the memory effect between parallel plates. In this method, the domain is entirely described by macromodel with isolated molecular dynamics simulations applied to calculate the necessary local stresses. The present method is first verified by the creep-recovery motion and pressure-driven flow, and all results are in excellent agreement with the available numerical solutions in literature. Then, the method is extended to simulate two typical problems of relatively large spatial scale in general beyond the capability of molecular dynamics simulations. In the planar Couette flow, the relationship between macroscopic properties and the time evolution of local molecular information is investigated in detail without long time averaging. All results that are consistent with nonequilibrium molecular dynamics and literature qualitatively or quantitatively demonstrate the validity of present multiscale method in simulating transient viscoelastic flows and the capacity to obtain the polymer information. In the pressure-driven flow, a general monotonically decreasing relationship between the maximum or average velocities and the polymer concentrations has been found regardless of the polymer chain length. Particularly, the reference concentration that satisfies a power law with chain length is closely related to the overlap concentration, and the reference velocity is exactly the relevant velocity of Newtonian fluid with corresponding zero shear rate viscosity.

Polymer Dynamics in a Polymer-Solid Interphase: Molecular Dynamics Simulations of 1,4-Polybutadiene At a Graphite Surface

2014 ◽  
Vol 12 (sup1) ◽  
pp. S80-S89 ◽  
Author(s):  
Mathieu Solar ◽  
Leonid Yelash ◽  
Peter Virnau ◽  
Kurt Binder ◽  
Wolfgang Paul
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Graphite Surface ◽  
Polymer Dynamics ◽  
Dynamics Simulations

Molecular dynamics simulations of conformation and chain length dependent terahertz spectra of alanine polypeptides

2015 ◽  
Vol 42 (5) ◽  
pp. 398-404 ◽  
Author(s):  
Mingkun Zhang ◽  
Dongshan Wei ◽  
Mingjie Tang ◽  
Changcheng Shi ◽  
Hong-liang Cui ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Chain Length ◽  
Dynamics Simulations
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