scholarly journals Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution

2021 ◽  
Author(s):  
Gary Yu ◽  
Martin Walker ◽  
Mark Richard Wilson
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystals ◽  
Self Assembly ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Cyanine Dyes ◽  
Simulation Studies ◽  
Aggregate Formation ◽  
Dynamics Simulations

Cyanine dyes are known to form large-scale aggregates of various morphologies via spontaneous self-assembly in aqueous solution, akin to chromonic liquid crystals. Atomistic molecular dynamics simulations have been performed on...

scholarly journals Thermodynamics of the self-assembly of non-ionic chromonic molecules using atomistic simulations. The case of TP6EO2M in aqueous solution

Soft Matter ◽  
2015 ◽  
Vol 11 (4) ◽  
pp. 680-691 ◽  
Author(s):  
Anna Akinshina ◽  
Martin Walker ◽  
Mark R. Wilson ◽  
Gordon J. T. Tiddy ◽  
Andrew J. Masters ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Liquid Crystal ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Atomistic Simulations ◽  
Aggregation Behaviour ◽  
Dynamics Simulations

Molecular dynamics simulations of non-ionic triphenylene-based chromonic liquid crystal molecules demonstrate self-assembly of the molecules into stacks and “quasi-isodesmic” aggregation behaviour.

scholarly journals Atomistic simulation of PDADMAC/PSS oligoelectrolyte multilayers: overall comparison of tri- and tetra-layer systems

Soft Matter ◽  
2019 ◽  
Vol 15 (46) ◽  
pp. 9437-9451 ◽  
Author(s):  
Pedro A. Sánchez ◽  
Martin Vögele ◽  
Jens Smiatek ◽  
Baofu Qiao ◽  
Marcello Sega ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Atomistic Simulation ◽  
Large Scale ◽  
Layer By Layer ◽  
Layer Deposition ◽  
Dynamics Simulations

By employing large-scale molecular dynamics simulations of atomistically resolved oligoelectrolytes in aqueous solutions, we study in detail the first four layer-by-layer deposition cycles of a PDADMAC/PSS oligoelectrolyte multilayer.

scholarly journals Self-Assembly of NaOL-DDA Mixtures in Aqueous Solution: A Molecular Dynamics Simulation Study

Molecules ◽  
2021 ◽  
Vol 26 (23) ◽  
pp. 7117
Author(s):  
Li Wang ◽  
Rui Xu ◽  
Ruohua Liu ◽  
Peng Ge ◽  
Wei Sun ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Self Assembly ◽  
Electrostatic Interactions ◽  
Large Scale ◽  
Dynamics Simulation ◽  
Solvent Accessible Surface Area ◽  
Molar Ratio ◽  
Mixed System ◽  
Mixed Systems

The self-assembly behaviors of sodium oleate (NaOL), dodecylamine (DDA), and their mixtures in aqueous solution were systematically investigated by large-scale molecular dynamics simulations, respectively. The interaction mechanisms between the surfactants, as well as the surfactants and solvent, were revealed via the radial distribution function (RDF), cluster size, solvent-accessible surface area (SASA), hydrogen bond, and non-bond interaction energy. Results showed that the molecules more easily formed aggregates in mixed systems compared to pure systems, indicating higher surface activity. The SASA values of DDA and NaOL decreased significantly after mixing, indicating a tighter aggregation of the mixed surfactants. The RDF results indicated that DDA and NaOL strongly interacted with each other, especially in the mixed system with a 1:1 molar ratio. Compared to van der Waals interactions, electrostatic interactions between the surfactant molecules were the main contributors to the improved aggregation in the mixed systems. Besides, hydrogen bonds were found between NaOL and DDA in the mixed systems. Therefore, the aggregates in the mixed systems were much more compact in comparison with pure systems, which contributed to the reduction of the repulsive force between same molecules. These findings indicated that the mixed NaOL/DDA surfactants had a great potential in application of mineral flotation.

Self-assembly of cationic surfactant n-hexadecyltrimethylammonium chloride in methyltrimethoxysilane aqueous solution: Classical and reactive molecular dynamics simulations

2021 ◽  
Author(s):  
Shingo Urata ◽  
An-Tsung Kuo ◽  
Hidenobu Murofushi
Keyword(s):  
Thermal Conductivity ◽  
Molecular Dynamics ◽  
Aqueous Solution ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
High Performance ◽  
Great Promise ◽  
Reactive Molecular Dynamics ◽  
Porous Microstructure ◽  
Dynamics Simulations

A flexible aerogel polymerized from methyltrimethoxysilane (MTMS) shows great promise as a high-performance insulator owing to its substantially low thermal conductivity and mechanical flexibility, attributed to its porous microstructure and...

Self-assembly of hairy disks in two dimensions – insights from molecular simulations

Soft Matter ◽  
2018 ◽  
Vol 14 (16) ◽  
pp. 3115-3126 ◽  
Author(s):  
Małgorzata Borówko ◽  
Wojciech Rżysko ◽  
Stefan Sokołowski ◽  
Tomasz Staszewski
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
Large Scale ◽  
Molecular Simulations ◽  
Two Dimensions ◽  
Two Dimensional ◽  
Dynamics Simulations

We report the results of large scale molecular dynamics simulations conducted for sparsely grafted disks in two-dimensional systems.

scholarly journals Variation of Interaction Zone Size For The Target Design of 2D Supramolecular Networks

2021 ◽  
Author(s):  
Łukasz Piotr Baran ◽  
Wojciech Rżysko ◽  
Dariusz Tarasewicz
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Self Assembly ◽  
The Self ◽  
Coarse Grained ◽  
Zone Size ◽  
Interaction Zone ◽  
Supramolecular Networks ◽  
Dynamics Simulations ◽  
Target Design

In this study we have performed extensive coarse-grained molecular dynamics simulations of the self-assembly of tetra-substituted molecules. We have found that such molecules are able to form a variety of...

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