Numerical analysis of Pickering emulsion stability: insights from ABMD simulations

The issue of the stability of Pickering emulsions is tackled at a mesoscopic level using dissipative particle dynamics simulations within the Adiabatic Biased Molecular Dynamics framework. We consider the early stage of the coalescence process between two spherical water droplets in a decane solvent. The droplets are stabilized by Janus nanoparticles of different shapes (spherical and ellipsoidal) with different three-phase contact angles. Given a sufficiently dense layer of particles on the droplets, we show that the stabilization mechanism strongly depends on the collision speed. This is consistent with a coalescence mechanism governed by the rheology of the interfacial region. When the system is forced to coalesce sufficiently slowly, we investigate at a mesoscopic level how the ability of the nanoparticles to stabilize Pickering emulsions is discriminated by nanoparticle mobility and the associated caging effect. These properties are both related to the interparticle interaction and the hydrodynamic resistance in the liquid film between the approaching interfaces.

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Buckling in armored droplets

Nanoscale ◽

10.1039/c7nr01911d ◽

2017 ◽

Vol 9 (25) ◽

pp. 8567-8572 ◽

Cited By ~ 14

Author(s):

François Sicard ◽

Alberto Striolo

Keyword(s):

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Solid Particles ◽

Mesoscopic Level ◽

Dynamics Simulations

The buckling mechanism in droplets stabilized by solid particles (armored droplets) is tackled at a mesoscopic level using dissipative particle dynamics simulations.

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Predicting stable binding modes from simulated dimers of the D76N mutant of β2-microglobulin

10.1101/2021.07.14.452361 ◽

2021 ◽

Author(s):

Nuno F. B. Oliveira ◽

Filipe E. P. Rodrigues ◽

João N. M. Vitorino ◽

Rui J.S. Loureiro ◽

Patrícia FN Faísca ◽

...

Keyword(s):

Hydrophobic Interactions ◽

Early Stage ◽

Structural Rearrangement ◽

Binding Mode ◽

Protein Docking ◽

Interfacial Region ◽

Binding Modes ◽

Limited Growth ◽

C Terminus ◽

Dynamics Simulations

The D76N mutant of the beta-2-microgobulin protein is a biologically motivated model system to study protein aggregation. There is strong experimental evidence, supported by molecular simulations, that D76N populates a highly dynamic conformation (which we originally named I2) that exposes aggregation-prone patches as a result of the detachment of the two terminal regions. Here, we use Molecular Dynamics simulations to study the stability of an ensemble of dimers of I2 generated via protein-protein docking. MM-PBSA calculations indicate that within the ensemble of investigated dimers the major contribution to interface stabilization at physiological pH comes from hydrophobic interactions between apolar residues. Our structural analysis also reveals that the interfacial region associated with the most stable binding modes are particularly rich in residues pertaining to both the N- and C-terminus, as well residues from the BC- and DE-loops. On the other hand, the less stable interfaces are stabilized by intermolecular interactions involving residues from the CD- and EF-loops. By focusing on the most stable binding modes, we used a simple geometric rule to propagate the corresponding dimer interfaces. We found that, in the absence of any kind of structural rearrangement occurring at an early stage of the oligomerization pathway, some interfaces drive a self-limited growth process, while others can be propagated indefinitely allowing the formation of long, polymerized chains. In particular, the interfacial region of the most stable binding mode reported here falls in the class of self-limited growth.

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Dissipative particle dynamics simulations on overcharged cylindrical polyelectrolyte brushes with multivalent counterions

Soft Matter ◽

10.1039/b820956a ◽

2009 ◽

Vol 5 (10) ◽

pp. 2101 ◽

Cited By ~ 21

Author(s):

Li-Tang Yan ◽

Xinjun Zhang

Keyword(s):

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Polyelectrolyte Brushes ◽

Dynamics Simulations

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Superhydrophobicity in perfection: the outstanding properties of the lotus leaf

Beilstein Journal of Nanotechnology ◽

10.3762/bjnano.2.19 ◽

2011 ◽

Vol 2 ◽

pp. 152-161 ◽

Cited By ~ 285

Author(s):

Hans J Ensikat ◽

Petra Ditsche-Kuru ◽

Christoph Neinhuis ◽

Wilhelm Barthlott

Keyword(s):

Chemical Composition ◽

Water Repellency ◽

Contact Angles ◽

Dense Layer ◽

Lotus Effect ◽

Nano Structure ◽

Lotus Leaf ◽

Water Drops ◽

The Impact ◽

Unique Chemical

Lotus leaves have become an icon for superhydrophobicity and self-cleaning surfaces, and have led to the concept of the ‘Lotus effect’. Although many other plants have superhydrophobic surfaces with almost similar contact angles, the lotus shows better stability and perfection of its water repellency. Here, we compare the relevant properties such as the micro- and nano-structure, the chemical composition of the waxes and the mechanical properties of lotus with its competitors. It soon becomes obvious that the upper epidermis of the lotus leaf has developed some unrivaled optimizations. The extraordinary shape and the density of the papillae are the basis for the extremely reduced contact area between surface and water drops. The exceptional dense layer of very small epicuticular wax tubules is a result of their unique chemical composition. The mechanical robustness of the papillae and the wax tubules reduce damage and are the basis for the perfection and durability of the water repellency. A reason for the optimization, particularly of the upper side of the lotus leaf, can be deduced from the fact that the stomata are located in the upper epidermis. Here, the impact of rain and contamination is higher than on the lower epidermis. The lotus plant has successfully developed an excellent protection for this delicate epistomatic surface of its leaves.

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Coarse-Graining of Chain Models in Dissipative Particle Dynamics Simulations†

Industrial & Engineering Chemistry Research ◽

10.1021/ie100337r ◽

2011 ◽

Vol 50 (1) ◽

pp. 69-77 ◽

Cited By ~ 17

Author(s):

Justin R. Spaeth ◽

Todd Dale ◽

Ioannis G. Kevrekidis ◽

Athanassios Z. Panagiotopoulos

Keyword(s):

Dissipative Particle Dynamics ◽

Coarse Graining ◽

Particle Dynamics ◽

Dynamics Simulations

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A dissipative particle dynamics simulation study on phase diagrams for the self-assembly of amphiphilic hyperbranched multiarm copolymers in various solvents

Soft Matter ◽

10.1039/c7sm01170a ◽

2017 ◽

Vol 13 (36) ◽

pp. 6178-6188 ◽

Cited By ~ 20

Author(s):

Haina Tan ◽

Chunyang Yu ◽

Zhongyuan Lu ◽

Yongfeng Zhou ◽

Deyue Yan

Keyword(s):

Phase Diagrams ◽

Simulation Study ◽

Self Assembly ◽

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

The Self ◽

Dynamics Simulation ◽

Dynamics Simulations ◽

First Time ◽

Dissipative Particle Dynamics Simulation

This work discloses for the first time the self-assembly phase diagrams of amphiphilic hyperbranched multiarm copolymers in various solvents by dissipative particle dynamics simulations.

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Correction: Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane

RSC Advances ◽

10.1039/c7ra90090b ◽

2017 ◽

Vol 7 (66) ◽

pp. 41787-41787

Author(s):

Yue Ma ◽

Yuxiang Wang ◽

Xuejian Deng ◽

Guanggang Zhou ◽

Shah Khalid ◽

...

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Dissipative Particle Dynamics ◽

Particle Dynamics ◽

Proton Conduction ◽

Mesoscale Structure ◽

Dynamics Simulations

Correction for ‘Dissipative particle dynamics and molecular dynamics simulations on mesoscale structure and proton conduction in a SPEEK/PVDF-g-PSSA membrane’ by Yue Ma et al., RSC Adv., 2017, 7, 39676–39684.

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