On Simulating Colloids by Dissipative Particle Dynamics: Issues and Complications

Whittle, Martin; Dickinson, Eric

doi:10.1006/jcis.2001.7759

Cited by 46 publications

(16 citation statements)

References 15 publications

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“…[28][29][30] The method has the disadvantage of producing a poorly defined colloidal surface ͑since the interactions are soft͒ which is also uneven since it is obtained by summing the interaction energies of constituent particles. 31 A related scheme was developed in two dimensions by Dwzinel and Yuen 32 and a comparable three-dimensional model has recently been discussed by Pryamitsyn and Ganesan. To our knowledge, this interaction force has never been measured or properly documented.…”

Section: Introductionmentioning

confidence: 99%

Dynamic simulations of colloids by core-modified dissipative particle dynamics

Whittle

Travis

2010

The Journal of Chemical Physics

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We develop a core-modified dissipative particle dynamics model of colloidal systems which includes an extra term to counteract depletion forces. Results are presented covering the full range of volume fractions. Radial distribution functions for the suspending fluid are shown to change significantly as the volume fraction of colloid increases. Equilibrium results for the long-time diffusion coefficient behave as expected, but the short-time coefficient is anomalous. The form of the equilibrium stress correlation functions is discussed and the derived Green-Kubo viscosities are compared with expected semiempirical forms. For nonequilibrium shear-field simulations we find that the system temperature is not adequately controlled by the dissipative particle dynamics (DPD) thermostat alone. Results using three alternative auxiliary thermostats are compared; a naive choice leading to a string phase at high shear rate. Using a thermostat based on relative particle velocities, the model reproduced the four classical regions of colloid rheology: a first Newtonian plateau, a shear-thinning region, a second Newtonian plateau, and finally a shear-thickening region at high strain rate. The most unexpected result of this exercise is that the core-modified DPD model without auxiliary thermostat almost exactly follows the same curve despite recording a temperature increase of a factor approximately 2.5 over the range.

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Section: Introductionmentioning

confidence: 99%

Dynamic simulations of colloids by core-modified dissipative particle dynamics

Whittle

Travis

2010

The Journal of Chemical Physics

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“…Within the DPD framework the solid particles can be treated either as frozen aggregates of unit DPD particles or, if possible, as individual computational entities [13,14]. The former technique is more prevalent and versatile but has the disadvantage of increasing the total number of particles, as will be discussed in detail later in this article.…”

Section: Comparison With Mono-disperse Casesmentioning

confidence: 99%

Predicting rheology of suspensions of spherical and non-spherical particles using dissipative particle dynamics (DPD): methodology and experimental validation

Chatterjee

2008

Molecular Simulation

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The rheology of non-dilute colloidal suspensions is a complex phenomenon and predictive numerical methodologies for it are still in the emerging phases. Dissipative particle dynamics (DPD), a particle-based numerical scheme for phenomena in the mesoscopic regime, has emerged as an attractive technique to tackle this problem. In this article, a practical methodology for using DPD for quantitative prediction of the rheology of non-dilute suspensions is presented and validated with focused, specific experiments. Some pertinent issues are highlighted to make DPD more amenable to being a computational tool for practical applications. The presence of solid particles of disparate sizes and non-spherical geometries poses special challenges. Methodologies to address them are presented with validations and efficient techniques are suggested to make them computationally amenable.

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“…A strong background drawn from statistical mechanics has been provided to DPD (25) from which explicit formulas for transport coefficients in terms of the particle interactions can be derived. Since then the DPD model has attracted a great deal of attention from the chemical community (see, e.g., (26)(27)(28)). …”

Section: Figmentioning

confidence: 99%