Cover Picture: Macromol. Theory Simul. 1∕2015

Li, Nan K.; Fuss, William H.; Yingling, Yaroslava G.

doi:10.1002/mats.201570001

Cited by 5 publications

(15 citation statements)

References 0 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…44,45 However, it was demonstrated that the coarse-grained mesoscopic model can correctly reproduce the properties and phase behavior of a system beyond certain length and time scales. 39 The DPD conservative force produces an equation of state (EOS) that can be expressed by = + 2 ( = 0.101 ± 0.001), as the virial expansion with pressure , density , and repulsive parameter = , which works very well for ≥ 3 and ≥ 15. The second approach for the implementations of electrostatics was developed by Gonzáles-Melchor and co-workers 49 , using the Ewald technique 50 with a charge distribution on DPD beads.…”

Section: Experimental Section Simulation Methodsmentioning

confidence: 99%

“…39 Using the principal moments, the calculated radius of gyration could be confirmed and the relative shape anisotropy could be calculated with the following equations: 39 Using the principal moments, the calculated radius of gyration could be confirmed and the relative shape anisotropy could be calculated with the following equations:…”

Section: Experimental Section Simulation Methodsmentioning

confidence: 99%

“…39 Briefly, in our model we parameterize the repulsive non-bonded parameter (app), between and within the polyelectrolyte chains in analogy with a second virial coefficient formalism for a good solvent based on mean-field theory for polyelectrolyte systems. 39 Briefly, in our model we parameterize the repulsive non-bonded parameter (app), between and within the polyelectrolyte chains in analogy with a second virial coefficient formalism for a good solvent based on mean-field theory for polyelectrolyte systems.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Prediction of solvent-induced morphological changes of polyelectrolyte diblock copolymer micelles

Fuss

Tang

et al. 2015

Soft Matter

Self Cite

View full text Add to dashboard Cite

Self-assembly processes of polyelectrolyte block copolymers are ubiquitous in industrial and biological processes; understanding their physical properties can also provide insights into the design of polyelectrolyte materials with novel and tailored properties. Here, we report systematic analysis on how the ionic strength of the solvent and the length of the polyelectrolyte block affect the self-assembly and morphology of the polyelectrolyte block copolymer materials by constructing a salt-dependent morphological phase diagram using an implicit solvent ionic strength (ISIS) method for dissipative particle dynamics (DPD) simulations. This diagram permits the determination of the conditions for the morphological transition into a specific shape, namely vesicles or lamellar aggregates, wormlike/cylindrical micelles, and spherical micelles. The scaling behavior for the size of spherical micelles is predicted, in terms of radius of gyration (R(g,m)) and thickness of corona (Hcorona), as a function of solvent ionic strength (c(s)) and polyelectrolyte length (NA), which are R(g,m) ∼ c(s)(-0.06)N(A)(0.54) and Hcorona ∼ c(s)(-0.11)N(A)(0.75). The simulation results were corroborated through AFM and static light scattering measurements on the example of the self-assembly of monodisperse, single-stranded DNA block-copolynucleotides (polyT50-b-F-dUTP). Overall, we were able to predict the salt-responsive morphology of polyelectrolyte materials in aqueous solution and show that a spherical-cylindrical-lamellar change in morphology can be obtained through an increase in solvent ionic strength or a decrease of polyelectrolyte length.

show abstract

Section: Experimental Section Simulation Methodsmentioning

confidence: 99%

Section: Experimental Section Simulation Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Prediction of solvent-induced morphological changes of polyelectrolyte diblock copolymer micelles

Fuss

Tang

et al. 2015

Soft Matter

Self Cite

View full text Add to dashboard Cite

show abstract

“…Physisorption is regarded as the dominating mechanism for asphaltene adsorption and aggregation [23]. The acid-base reactions between the DBSA acid group and the asphaltene heteroatomic groups occur at relatively short distances below the Bjerrum length, and the relatively strong electrostatic interactions in the corresponding ion-pairs are accounted for qualitatively in our model by using relatively strong short range interactions in the simulation [24], rather than implementing the Coloumb force.…”

Section: Dpd Model For Dbsa and Asphaltenesmentioning

confidence: 99%

A DPD study of asphaltene aggregation: The role of inhibitor and asphaltene structure in diffusion-limited aggregation

Skartlien

Simon²,

Sjöblom³

2016

Journal of Dispersion Science and Technology

View full text Add to dashboard Cite

The kinetic effects of DBSA (Dodecyl Benzene Sulfonic Acid) and a linear amphihile on asphaltene aggregation was investigated, using Dissipative Particle Dynamics molecular simulations. The simulation results indicated that without inhibitor, diffusion limited asphaltene aggregation can be initiated by a kinetic/diffusive capture process between polar side chain groups rather than by interaction between polyaromatic rings. The most likely reason for this is that the side chains have higher diffusive mobility than the more massive aromatic ring structures. The DBSA acidic head groups adhered to the asphaltene side chain polar groups (the basic functional groups), resulting in lowered mobility of the side chain/DBSA complexes, thereby suppressing asphaltene aggregation initiation. A more mobile amphiphilic inhibitor without the aromatic ring gave a higher asphaltene aggregation rate. Adsorption of asphaltenes on a solid surface was suppressed with DBSA, due to an adsorbed monolayer of DBSA that occupied a significant fraction of the surface

show abstract

“…Only a few studies are available in which the canonical molecular simulation techniques, including molecular dynamics, Monte Carlo, and density functional theory, were used to probe the polyelectrolyte network structure during the gelation process . To overcome these limitations we have recently developed an implicit solvent ionic strength model for dissipative particle dynamics (ISIS‐DPD) which permits large‐scale simulation of polyelectrolytes self‐assembly . Our model was successfully applied to the prediction of salt‐induced morphological changes of diblock polyelectrolyte copolymers and their scaling relations between micellar size parameters and solvent ionic strength or block length .…”

Section: Introductionmentioning

confidence: 99%

Salt Responsive Morphologies of ssDNA‐Based Triblock Polyelectrolytes in Semi‐Dilute Regime: Effect of Volume Fractions and Polyelectrolyte Length

Kuang

Fuss

et al. 2017

Macromol. Rapid Commun.

Self Cite

View full text Add to dashboard Cite

A comprehensive study is reported on the effect of salt concentration, polyelectrolyte block length, and polymer concentration on the morphology and structural properties of nanoaggregates self-assembled from BAB single-strand DNA (ssDNA) triblock polynucleotides in which A represents polyelectrolyte blocks and B represents hydrophobic neutral blocks. A morphological phase diagram above the gelation point is developed as a function of solvent ionic strength and polyelectrolyte block length utilizing an implicit solvent ionic strength method for dissipative particle dynamics simulations. As the solvent ionic strength increases, the self-assembled DNA network structures shrinks considerably, leading to a morphological transition from a micellar network to worm-like or hamburger-shape aggregates. This study provides insight into the network morphology and its changes by calculating the aggregation number, number of hydrophobic cores, and percentage of bridge chains in the network. The simulation results are corroborated through cryogenic transmission electron microscopy on the example of the self-assembly of ssDNA triblocks.

show abstract

Cover Picture: Macromol. Theory Simul. 1∕2015

Cited by 5 publications

References 0 publications

Prediction of solvent-induced morphological changes of polyelectrolyte diblock copolymer micelles

Prediction of solvent-induced morphological changes of polyelectrolyte diblock copolymer micelles

A DPD study of asphaltene aggregation: The role of inhibitor and asphaltene structure in diffusion-limited aggregation

Salt Responsive Morphologies of ssDNA‐Based Triblock Polyelectrolytes in Semi‐Dilute Regime: Effect of Volume Fractions and Polyelectrolyte Length

Contact Info

Product

Resources

About