Elucidating the Effects of Metal Complexation on Morphological and Rheological Properties of Polymer Solutions by a Dissipative Particle Dynamics Model

2018 ◽  
Vol 51 (14) ◽  
pp. 4987-5000 ◽  
Author(s):  
Kolattukudy P. Santo ◽  
Aleksey Vishnyakov ◽  
Ravish Kumar ◽  
Alexander V. Neimark
Keyword(s):  
Rheological Properties ◽  
Polymer Solutions ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Metal Complexation ◽  
Dynamics Model

scholarly journals A dissipative particle dynamics model of carbon nanotubes

2008 ◽  
Vol 34 (8) ◽  
pp. 737-748 ◽  
Author(s):  
Orly Liba ◽  
David Kauzlarić ◽  
Zeév R. Abrams ◽  
Yael Hanein ◽  
Andreas Greiner ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Dynamics Model

scholarly journals Spatial averaging of a dissipative particle dynamics model for active suspensions

2018 ◽  
Vol 30 (3) ◽  
pp. 033301 ◽  
Author(s):  
Alexander Panchenko ◽  
Denis F. Hinz ◽  
Eliot Fried
Keyword(s):  
Dissipative Particle Dynamics ◽  
Particle Dynamics ◽  
Spatial Averaging ◽  
Dynamics Model ◽  
Active Suspensions

scholarly journals Dissipative particle dynamics model of homogalacturonan based on molecular dynamics simulations

2020 ◽  
Vol 10 (1) ◽  
Author(s):  
P. M. Pieczywek ◽  
W. Płaziński ◽  
A. Zdunek
Keyword(s):  
Molecular Dynamics ◽  
Force Field ◽  
Large Scale ◽  
Dissipative Particle Dynamics ◽  
Three Dimensional ◽  
Structural Features ◽  
Particle Dynamics ◽  
Distribution Functions ◽  
Coarse Grained ◽  
Dynamics Model

Abstract In this study we present an alternative dissipative particle dynamics (DPD) parametrization strategy based on data extracted from the united-atom molecular simulations. The model of the homogalacturonan was designed to test the ability of the formation of large-scale structures via hydrogen bonding in water. The extraction of coarse-grained parameters from atomistic molecular dynamics was achieved by means of the proposed molecule aggregation algorithm based on an iterative nearest neighbour search. A novel approach to a time-scale calibration scheme based on matching the average velocities of coarse-grained particles enabled the DPD forcefield to reproduce essential structural features of homogalacturonan molecular chains. The successful application of the proposed parametrization method allowed for the reproduction of the shapes of radial distribution functions, particle velocities and diffusivity of the atomistic molecular dynamics model using DPD force field. The structure of polygalacturonic acid molecules was mapped into the DPD force field by means of the distance and angular bond characteristics, which closely matched the MD results. The resulting DPD trajectories showed that randomly dispersed homogalacturonan chains had a tendency to aggregate into highly organized 3D structures. The final structure resembled a three-dimensional network created by tightly associated homogalacturonan chains organized into thick fibres.

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