Liquid-phase parametrization and solidification in many-body dissipative particle dynamics

Vanya, Peter; Crout, Phillip; Sharman, Jonathan; Elliott, James A.

doi:10.1103/physreve.98.033310

Cited by 17 publications

(9 citation statements)

References 29 publications

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“…As a result of coarse-graining from MD, the critical time step required in DPD models is several orders of magnitude larger than their MD counterparts, thus permitting sampling of both length and time scales equivalent to those experimentally measurable. In DPD, simulations of multiphase fluid dynamics (including fluid–fluid and fluid–solid interactions) are made possible by several multiphase-enabled DPD models. − Among the DPD model variants, the many-body DPD (mDPD) model is a prominent candidate for mesoscopic simulations of fluid flow in nanoporous materials. − The mDPD model can reproduce the compressibility of real liquid fluids as a function of pressure by considering the many-body interactions ,− and has been applied for qualitative studies of surface tension, contact angle characterization, , multiphase flow in microchannels, − droplets impact on surfaces, − and nanocapillaries . A recent review of mDPD on its theories and applications is reported in Zhao et al…”

Section: Introductionmentioning

confidence: 99%

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

et al. 2022

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A modified many-body dissipative particle dynamics (mDPD) model is rigorously calibrated to achieve realistic fluid−fluid/solid interphase properties and applied for mesoscale flow simulations to elucidate the transport mechanisms of heptane liquid and water, respectively, through pore networks formed by packed silica nanoparticles with a uniform diameter of 30 nm. Two million CPU core hours were used to complete the simulation studies. Results show reduction of permeability by 54−64% in heptane flow and by 88−91% in water flow, respectively, compared to the Kozeny− Carman equation. In these nanopores, a large portion of the fluids are in the near-wall regions and thus not mobile due to the confinement effect, resulting in reduced hydraulic conductivity. Moreover, intense oscillations in the calculated flow velocities also indicate the confinement effect that contests the external driven force to flow. The generic form of Darcy's law is considered valid for flow through homogeneous nanopore networks, while permeability depends collectively on pore size and surface wettability. This fluid-permeability dependency is unique to flow in nanopores. In addition, potential dependence of permeability on pore connectivity is observed when the porosity remains the same in different core specimens.

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Section: Introductionmentioning

confidence: 99%

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

et al. 2022

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“…In our modeling, attractive patch–patch interactions are required to compete with the (screened) repulsive interactions between the particles. Moreover, the importance of many-body interactions in the prediction of the solid–liquid phase behavior and clustering of charged colloidal particles is given addressed to by several authors. − …”

Section: Introductionmentioning

confidence: 99%

Self-Assembly Mechanisms of Triblock Janus Particles

Eslami

Khanjari

Müller‐Plathe

2018

J. Chem. Theory Comput.

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We present a detailed model to study the nucleation of triblock Janus particles from solution. The Janus particles are modeled as cross-linked polystyrene spheres whose poles are patched with sticky alkyl groups and their middle band is covered with negative charges. To mimic the experimental conditions, solvent, counterions, and a substrate, on which the crystallization takes place, are included in the model. A many-body dissipative particle dynamics simulation technique is employed to include hydrodynamic and many-body interactions. Metadynamics simulations are performed to explore the pathways for nucleation of Kagome and hexagonal lattices. In agreement with experiment, we found that nucleation of the Kagome lattice from solution follows a two-step mechanism. The connection of colloidal particles through their patches initially generates a disordered liquid network. Subsequently, orientational rearrangements in the liquid precursors lead to the formation of ordered nuclei. Biasing the potential energy of the largest crystal, a critical nucleus appears in the simulation box, whose further growth crystallizes the whole solution. The location of the phase transition point and its shift with patch width are in very good agreement with experiment. The structure of the crystallized phase depends on the patch width; in the limit of very narrow patches strings are stable aggregates, intermediate patches stabilize the Kagome lattice, and wide patches nucleate the hexagonal phase. The scaling behavior of the calculated barrier heights confirms a first-order liquid-Kagome phase transition.

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“…In our recent work 20 we determined the regions of the phase diagram of an MDPD fluid that give rise to the liquid phase. Based on the measurements of liquid density and surface tension as a function of the interaction parameters Ã, B and fixing rd , for example at 0.75, we solved for the interaction parameters from the material properties, in this case compressibility and surface tension.…”

Section: B Parameterisation For Real Liquidsmentioning

confidence: 99%

“…6a show a satisfactory albeit not perfect agreement, only apart from N m = 1 and 2, where the deviation is more significant. At these low CG degrees, the densities are very high and already out of the range of validity of the density fit, 20 resulting in incorrect liquid behaviour. Increasing the many-body cutoff to rd = 0.85, Fig.…”

Section: Surface Tensionmentioning

confidence: 99%

Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics

Vanya

Sharman

Elliott

2019

The Journal of Chemical Physics

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Dissipative particle dynamics (DPD) is a well-established mesoscale simulation method. However, there have been long-standing ambiguities regarding the dependence of its (purely repulsive) force field parameter on temperature as well as the variation of the resulting experimental observables, such as diffusivity or surface tension, with coarse-graining (CG) degree. Here, we revisit the role of the CG degree and rederive the temperature dependence in standard DPD simulations. Consequently, we derive a scaling of the input variables that renders the system properties invariant with respect to CG degree, and illustrate the versatility of the method by computing the surface tensions of binary solvent mixtures. We then extend this procedure to many-body dissipative particle dynamics (MDPD) and, by computing surface tensions of the same mixtures at a range of CG degrees, demonstrate that this newer method, which has not been widely applied so far, is also capable of simulating complex fluids of practical interest.

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Liquid-phase parametrization and solidification in many-body dissipative particle dynamics

Cited by 17 publications

References 29 publications

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

Flow Reduction in Pore Networks of Packed Silica Nanoparticles: Insights from Mesoscopic Fluid Models

Self-Assembly Mechanisms of Triblock Janus Particles

Invariance of experimental observables with respect to coarse-graining in standard and many-body dissipative particle dynamics

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