Non-Newtonian dynamics modelled with non-linear transport coefficients at the mesoscale by using dissipative particle dynamics

We derive the algorithms for the dynamics of the standard dissipative particle dynamics model (DPD) for a velocity-dependent friction coefficient. By introducing simple estimators of the local rate of strain we propose an interparticle friction coefficient that decreases for high deformation rates, eventually leading to the macroscopic shear-thinning behaviour. We have derived the appropriate fluctuation-dissipation theorems that include the correction of the spurious behaviour due to the coupling of the non-linear friction and the fluctuations. The consistency of the model has been numerically investigated, including the Maxwell-Boltzmann distribution for the particle velocities as well as the comparison with the standard linear model for various stresses. The shear-thinning behaviour is clearly reported. Finally, along with the important methodological aspects related to the derivation of the algorithms for non-linear interparticle friction, we introduce a novel two-step algorithm that permits us the integration of the dynamic equations of the DPD model without the explicit derivation of the corrective terms due to the spurious behaviour.

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Publication Details

Journal
Physical Chemistry Chemical Physics
Published
2024-11-28
DOI
https://doi.org/10.1039/d4cp02951h
Citations
1
Primary Topic
Theoretical and Computational Physics
Type
article
Field-Weighted Citation Impact
0.31

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article

Non-Newtonian dynamics modelled with non-linear transport coefficients at the mesoscale by using dissipative particle dynamics

Clara Salueña, Josep Bonet Àvalos, Ali Naseri
1 citations
Physical Chemistry Chemical Physics
Theoretical and Computational Physics
0.31
article

Non-Newtonian dynamics modelled with non-linear transport coefficients at the mesoscale by using dissipative particle dynamics

Clara Salueña, Josep Bonet Àvalos, Ali Naseri
article en
1 citations

Abstract

We derive the algorithms for the dynamics of the standard dissipative particle dynamics model (DPD) for a velocity-dependent friction coefficient. By introducing simple estimators of the local rate of strain we propose an interparticle friction coefficient that decreases for high deformation rates, eventually leading to the macroscopic shear-thinning behaviour. We have derived the appropriate fluctuation-dissipation theorems that include the correction of the spurious behaviour due to the coupling of the non-linear friction and the fluctuations. The consistency of the model has been numerically investigated, including the Maxwell-Boltzmann distribution for the particle velocities as well as the comparison with the standard linear model for various stresses. The shear-thinning behaviour is clearly reported. Finally, along with the important methodological aspects related to the derivation of the algorithms for non-linear interparticle friction, we introduce a novel two-step algorithm that permits us the integration of the dynamic equations of the DPD model without the explicit derivation of the corrective terms due to the spurious behaviour.

Physical Chemistry Chemical PhysicsVol. 27(1)
Universitat Rovira i Virgili (ES)
European Commission, Universitat Rovira i Virgili
Openalex Percentile: Top 41%
Theoretical and Computational Physics
0.31
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