Dissipative particle dynamics simulations in colloid and Interface science: a review

Santo, Kolattukudy P.; Neimark, Alexander V.

doi:10.1016/j.cis.2021.102545

Cited by 79 publications

(70 citation statements)

References 375 publications

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“…We use the dissipative particle dynamics (DPD) approach [72][73][74][75] to model the time evolution and self-assembly in bottlebrush-solvent systems. DPD is a computationally efficient mesoscale approach that has been utilized to model a broad variety of polymer systems [76][77][78][79][80][81][82][83][84][85][86][87][88][89][90][91][92][93][94], including studies of the effects of solvent quality on structural characteristics [95][96][97][98] and self-assembly in various polymer systems [23,79,89]. Herein, we briefly introduce the DPD approach, the details of this approach can be found in [72][73][74].…”

Section: Methodsmentioning

confidence: 99%

Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria

Choudhury

Giltner

et al. 2022

Polymers

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Using dissipative particle dynamics, we characterize dynamics of aggregation of molecular bottlebrushes in solvents of various qualities by tracking the number of clusters, the size of the largest cluster, and an average aggregation number. We focus on a low volume fraction of bottlebrushes in a range of solvents and probe three different cutoff criteria to identify bottlebrushes belonging to the same cluster. We demonstrate that the cutoff criteria which depend on both the coordination number and the length of the side chain allows one to correlate the agglomeration status with the structural characteristics of bottlebrushes in solvents of various qualities. We characterize conformational changes of the bottlebrush within the agglomerates with respect to those of an isolated bottlebrush in the same solvents. The characterization of bottlebrush conformations within the agglomerates is an important step in understanding the relationship between the bottlebrush architecture and material properties. An analysis of three distinct cutoff criteria to identify bottlebrushes belonging to the same cluster introduces a framework to identify both short-lived transient and long-lived agglomerates; the same approach could be further extended to characterize agglomerates of various macromolecules with complex architectures beyond the specific bottlebrush architecture considered herein.

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Section: Methodsmentioning

confidence: 99%

Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria

Choudhury

Giltner

et al. 2022

Polymers

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“…DPD is currently widely used for coarse-grained modeling of complex polymeric and surfactant systems . We employed the conventional DPD scheme with the particles interacting via pairwise conservative soft repulsive F ij (C) ( r ij ), bond F ij (B) ( r ij ), and electrostatic F ij (E) ( r ij ) forces, as well as random F ij (R) ( r ij ) and velocity-dependent drag F ij (D) ( r ij , v ij ) forces …”

Section: Models and Methodsmentioning

confidence: 99%

Interactions of Crosslinked Polyacrylic Acid Polyelectrolyte Gels with Nonionic and Ionic Surfactants

et al. 2021

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The morphology and stability of surfactant-loaded polyelectrolyte gels are of great interest for a variety of personal care, cosmetic, and pharmaceutical products. However, the mechanisms of surfactant interactions with gel-forming polymers are poorly understood and experimentally challenging. The aim of this work is to explore in silico the specifics of surfactant absorption within polyelectrolyte gels drawing on the examples of typical non-ionic octaethylene glycol monooctyl ether (C 8 E 8 ) and anionic sodium dodecyl sulfate (SDS) surfactants and polyacrylic acid modified with hydrophobic sidechains mimicking the practically important Carbopol polymer. Using the systematically parameterized coarsegrained dissipative particle dynamics models, we generate and characterize the equilibrium conformations and swelling of the polymer films in aqueous solutions with the surfactant concentrations varied up to the critical micelle concentration (cmc). We discover the striking difference in interactions of Carbopol-like polymers with nonionic and ionic surfactants under mildly acidic conditions. The sorption of C 8 E 8 within the polymer film is found substantial. As the surfactant concentration increases, the polymer film swells and, close to cmc, becomes unstable due to the formation and growth of water pockets filled with surfactant micelles. Sorption of SDS at the same bulk concentrations is found much lower, with only about 1% of surfactant mass fraction achieved at cmc. As the SDS concentration increases further, a lamellae structure is formed within the film, which remains stable. Reduced swelling and higher stability indicate better prospects of using SDS-type surfactants with Carbopol-based gels in formulations for detergents and personal care products.

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“…In this review, we focus on one particular coarse-grained variant of molecular dynamics (MD) called dissipative particle dynamics (DPD). The principle of DPD and all necessary details of the computational machinery, including the parameter setting, are outlined in seminal papers by Groot, Warren, Español and others [101][102][103][104] and in several reviews [84,[105][106][107], and in the papers cited therein. Another review on the coarse-grained modelling of softmatter systems, including DPD simulations, was presented by Holm and his collaborators; see, e.g., Refs.…”

Section: Coarse-grained Computer Modelling Of Polymer Chainsmentioning

confidence: 99%

“…In the first sections, we elucidate the principles of DPD simulations from the viewpoint of general polymer physics, trying to explain the essential assumptions and some mathematical tricks to lay people in computer science. In contrast to the recent well-written, methodology-orientated reviews [84,290], we focus on the results of recent papers and on their contribution to the broadening of knowledge on self-and co-assembling processes in systems containing polymers, polyelectrolytes and surfactants. In the second half of the paper, we review DPD papers published in roughly the last two decades, analysing their usefulness for polymer science and for biomedical and various technological applications.…”

Section: Summary and Concluding Remarksmentioning

confidence: 99%

“…Our aim is to show the parallels between the assumptions used in DPD and those used in polymer physics. In contrast to an excellent methodology-orientated recent review by Neimark [84], we focus on DPD results elucidating intrigue and problems of polymer chemistry that are not yet fully understood. The main goal is to inform a broad community of polymer scientists on the advantages and benefits of coarse-grained computer modelling.…”

Section: Introductionmentioning

confidence: 99%

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DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

et al. 2022

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This review article is addressed to a broad community of polymer scientists. We outline and analyse the fundamentals of the dissipative particle dynamics (DPD) simulation method from the point of view of polymer physics and review the articles on polymer systems published in approximately the last two decades, focusing on their impact on macromolecular science. Special attention is devoted to polymer and polyelectrolyte self- and co-assembly and self-organisation and to the problems connected with the implementation of explicit electrostatics in DPD numerical machinery. Critical analysis of the results of a number of successful DPD studies of complex polymer systems published recently documents the importance and suitability of this coarse-grained method for studying polymer systems.

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Dissipative particle dynamics simulations in colloid and Interface science: a review

Cited by 79 publications

References 375 publications

Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria

Mesoscale Modeling of Agglomeration of Molecular Bottlebrushes: Focus on Conformations and Clustering Criteria

Interactions of Crosslinked Polyacrylic Acid Polyelectrolyte Gels with Nonionic and Ionic Surfactants

DPD Modelling of the Self- and Co-Assembly of Polymers and Polyelectrolytes in Aqueous Media: Impact on Polymer Science

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