2017
DOI: 10.21577/0103-5053.20170130
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Abstract: Surfactants are molecular structures with remarkable physicochemical properties and applications. Most of their characteristics are due to their ability to promote aggregation and interactions with different interfaces. The scarcity of theoretical studies dedicated to evaluating the forces involved in these interactions prompted us to propose other models capable of reproducing the experimental data in better ways. We carried out molecular dynamics (MD) simulations to obtain a model for cetyltrimethylammonium … Show more

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Cited by 20 publications
(28 citation statements)
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“…The interaction energy values of AuNPs/CTAB were recorded as −484.26 and −526.16 kcal/mol, respectively. This result is supported by a study with CTAB adsorbed in bilayer formed around gold nanoparticles [28,30,32].…”
Section: Simulationssupporting
confidence: 58%
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“…The interaction energy values of AuNPs/CTAB were recorded as −484.26 and −526.16 kcal/mol, respectively. This result is supported by a study with CTAB adsorbed in bilayer formed around gold nanoparticles [28,30,32].…”
Section: Simulationssupporting
confidence: 58%
“…The image of the interaction of the other 15 CTAB molecules with this layer was taken from the periodicity of the cell in Figure 11c (Figure 12). Considering the final structure of all models, it is thought that CTAB molecules tend to adsorb and stabilize around AuNPs as stated in literature [28,30,32]. octahedral-tetrahedral sheet at the bottom of the bilayer AuNPs/SEP model had gone too far out of cell.…”
Section: Simulationsmentioning
confidence: 99%
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“…This change was probably due to the addition of micelle density as CTAB concentration increased. Previous research confirmed that change in concentration changes the structure of the micelle into a bilayer with a micellar diameter size of 2.3 nm [24].…”
Section: Characteristics Of Ms-ctamentioning
confidence: 75%
“…Sun et al 25 performed molecular-dynamics (MD) simulations of prepared CTAB monolayers at the mica-water interface, and noticed the growth of a water channel penetrating the monolayer and transforming it into disordered aggregates. Other simulations have shown cylindrical CTAB micelles on Au(100) surfaces in aqueous solutions, 26 various CTAB aggregate shapes in water solutions, 27 and different shapes of CTAB and anionic sodium octyl sulfate (SOS) aggregates, which depend strongly on the surfactant composition. 28 Modern experimental techniques such as surface force apparatus (SFA), neutron reflectivity (NR), X-ray reflectometry (XRR), and atomic force microscopy (AFM) have been used to explore the structural aspects of the micellisation and adsorption of CTAB.…”
Section: Introductionmentioning
confidence: 99%