Molecular dynamics study of stability and disintegration of long rod-like micelles: Dodecyltrimethylammonium chloride in solutions of hydroxybenzoates

Gujt, Jure; Bešter‐Rogač, Marija; Spohr, Eckhard

doi:10.1016/j.molliq.2016.09.067

Cited by 3 publications

(2 citation statements)

References 36 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The surface and monomer system were firstly optimized to obtain the interaction features and energy, thereafter, a quenching method was used in a constant particle number, volume and energy ensemble (NVE) with a quenching temperature of 450 K to obtain the interaction energy profile with interaction distance. The DTAB cylinder was approached by 50 ns dynamic simulation of a preassembled cylindrical micelle of 60 DTAB molecules [27]. In the simulations, a cutoff radius of 12 Å for a time step of 1 fs were applied.…”

Section: Methodsmentioning

confidence: 99%

In Situ SAXS Measurement and Molecular Dynamics Simulation of Magnetic Alignment of Hexagonal LLC Nanostructures

et al. 2018

View full text Add to dashboard Cite

The alignment of nanostructures in materials such as lyotropic liquid crystal (LLC) templated materials has the potential to significantly improve their performances. However, accurately characterising and quantifying the alignment of such fine structures remains very challenging. In situ small angle X-ray scattering (SAXS) and molecular dynamics were employed for the first time to understand the hexagonal LLC alignment process with magnetic nanoparticles under a magnetic field. The enhanced alignment has been illustrated from the distribution of azimuthal intensity in the samples exposed to magnetic field. Molecular dynamics simulations reveal the relationship between the imposed force of the magnetic nanoparticles under magnetic field and the force transferred to the LLC cylinders which leads to the LLC alignment. The combinational study with experimental measurement and computational simulation will enable the development and control of nanostructures in novel materials for various applications.

show abstract

Section: Methodsmentioning

confidence: 99%

In Situ SAXS Measurement and Molecular Dynamics Simulation of Magnetic Alignment of Hexagonal LLC Nanostructures

et al. 2018

View full text Add to dashboard Cite

show abstract

“…Surfactants can self-assemble into various ordered structures including spherical micelles, 1 vesicles, 2,3 rod or worm-like micelles, [4][5][6][7] as well as liquid crystals. 8,9 These surfactant assemblies with various morphologies have attracted widespread attention because of their wide application in colloids, templates, and so matter materials.…”

Section: Introductionmentioning

confidence: 99%

A gemini surfactant-containing system with abundant self-assembly morphology and rheological behaviors tunable by photoinduction

et al. 2018

View full text Add to dashboard Cite

show abstract

Effect of HPAM hydrolysis degree on catanionic mixtures of DTAB/HPAM: A coarse-grained molecular dynamic simulation

Zhu

Wang

et al. 2018

Computational Materials Science

View full text Add to dashboard Cite

Molecular dynamics study of stability and disintegration of long rod-like micelles: Dodecyltrimethylammonium chloride in solutions of hydroxybenzoates

Cited by 3 publications

References 36 publications

In Situ SAXS Measurement and Molecular Dynamics Simulation of Magnetic Alignment of Hexagonal LLC Nanostructures

In Situ SAXS Measurement and Molecular Dynamics Simulation of Magnetic Alignment of Hexagonal LLC Nanostructures

A gemini surfactant-containing system with abundant self-assembly morphology and rheological behaviors tunable by photoinduction

Effect of HPAM hydrolysis degree on catanionic mixtures of DTAB/HPAM: A coarse-grained molecular dynamic simulation

Contact Info

Product

Resources

About