A polarizable coarse-grained water model for dissipative particle dynamics

Peter, Emanuel K.; Pivkin, Igor V.

doi:10.1063/1.4899317

Cited by 32 publications

(16 citation statements)

References 74 publications

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“…This deficiency may be overcome by polarizable water models for DPD, which have been recently introduced by Peter et 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 al [52][53] . Although polarizable models are promising, their capabilities remain unclear and they are not in the scope of this study.…”

Section: Discussionmentioning

confidence: 98%

Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations

et al. 2015

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Using dissipative particle dynamics (DPD) simulations, we explore the specifics of micellization in the solutions of anionic and cationic surfactants and their mixtures. Anionic surfactant sodium dodecyl sulfate (SDS) and cationic surfactant cetyltrimethylammonium bromide (CTAB) are chosen as characteristic examples. Coarse-grained models of the surfactants are constructed and parameterized using a combination of atomistic molecular simulation and infinite dilution activity coefficient calibration. Electrostatic interactions of charged beads are treated using a smeared charge approximation: the surfactant heads and dissociated counterions are modeled as beads with charges distributed around the bead center in an implicit dielectric medium. The proposed models semiquantitatively describe self-assembly in solutions of SDS and CTAB at various surfactant concentrations and molarities of added electrolyte. In particular, the model predicts a decline in the free surfactant concentration with the increase of the total surfactant loading, as well as characteristic aggregation transitions in single-component surfactant solutions caused by the addition of salt. The calculated values of the critical micelle concentration reasonably agree with experimental observations. Modeling of catanionic SDS-CTAB mixtures show consecutive transitions to worm-like micelles and then to vesicles caused by the addition of CTAB to micellar solution of SDS.

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Section: Discussionmentioning

confidence: 98%

Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations

et al. 2015

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“…In field-based methods this can be resolved by having a local-density-dependent dielectric permittivity [203]. Alternatively one can introduce an explicitly polarisable solvent model [205,206]. Note that an electric field in the presence of a dielectric inhomogeneity induces reaction forces on the uncharged particles [203].…”

Section: Electrostatic Interactionsmentioning

confidence: 99%

Perspective: Dissipative particle dynamics

Español

Warren

2017

The Journal of Chemical Physics

502

392

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Dissipative particle dynamics (DPD) belongs to a class of models and computational algorithms developed to address mesoscale problems in complex fluids and soft matter in general. It is based on the notion of particles that represent coarse-grained portions of the system under study and allow, therefore, reaching time and length scales that would be otherwise unreachable from microscopic simulations. The method has been conceptually refined since its introduction almost twenty five years ago. This perspective surveys the major conceptual improvements in the original DPD model, along with its microscopic foundation, and discusses outstanding challenges in the field. We summarize some recent advances and suggest avenues for future developments.

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“…54 The charge distributions are isotropic and spherically symmetric. The charges interact in an isotropic medium of a uniform dielectric constant ε, although newly introduced polarizable models 55 enable more precise simulations at extra computational cost. The smeared charge approach was applied to modeling self-assembly in hydrated metal-substituted Nafion 25 that enabled the first explicit charge DPD simulation of PEM.…”

Section: Introductionmentioning

confidence: 99%

Coarse-grained model of water diffusion and proton conductivity in hydrated polyelectrolyte membrane

Lee

Vishnyakov

Neimark

2016

The Journal of Chemical Physics

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Using dissipative particle dynamics (DPD), we simulate nanoscale segregation, water diffusion, and proton conductivity in hydrated sulfonated polystyrene (sPS). We employ a novel model [Lee et al. J. Chem. Theory Comput. 11(9), 4395-4403 (2015)] that incorporates protonation/deprotonation equilibria into DPD simulations. The polymer and water are modeled by coarse-grained beads interacting via short-range soft repulsion and smeared charge electrostatic potentials. The proton is introduced as a separate charged bead that forms dissociable Morse bonds with the base beads representing water and sulfonate anions. Morse bond formation and breakup artificially mimics the Grotthuss mechanism of proton hopping between the bases. The DPD model is parameterized by matching the proton mobility in bulk water, dissociation constant of benzenesulfonic acid, and liquid-liquid equilibrium of water-ethylbenzene solutions. The DPD simulations semi-quantitatively predict nanoscale segregation in the hydrated sPS into hydrophobic and hydrophilic subphases, water self-diffusion, and proton mobility. As the hydration level increases, the hydrophilic subphase exhibits a percolation transition from isolated water clusters to a 3D network. The analysis of hydrophilic subphase connectivity and water diffusion demonstrates the importance of the dynamic percolation effect of formation and breakup of temporary junctions between water clusters. The proposed DPD model qualitatively predicts the ratio of proton to water self-diffusion and its dependence on the hydration level that is in reasonable agreement with experiments.

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A polarizable coarse-grained water model for dissipative particle dynamics

Cited by 32 publications

References 74 publications

Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations

Modeling Aggregation of Ionic Surfactants Using a Smeared Charge Approximation in Dissipative Particle Dynamics Simulations

Perspective: Dissipative particle dynamics

Coarse-grained model of water diffusion and proton conductivity in hydrated polyelectrolyte membrane

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