Monte Carlo simulations of surfactant aggregation and adsorption on soft hydrophobic particles

Arnold, Céline; Ulrich, Serge; Stoll, Serge; Marie, P.; Holl, Y.

doi:10.1016/j.jcis.2010.08.081

Cited by 13 publications

(9 citation statements)

References 47 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Arnold et al investigated the adsorption of ionic surfactants on hydrophobic particles. 29 This study provided a comparison of surfactant micellization in solution and agglomerate formation at one interface by considering hydrophobic and electrostatic interactions. Liu et al investigated the stability of nano-SiO 2 in the presence of a cationic surfactant 30 and demonstrated that different mechanisms of ENP agglomeration (charge neutralization, depletion flocculation and hydrophobic effects) were involved in the ENP destabilization.…”

Section: Environmental Significancementioning

confidence: 99%

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO₂ nanoparticles

Loosli

Stoll

2017

Environ. Sci.: Nano

Self Cite

View full text Add to dashboard Cite

show abstract

Section: Environmental Significancementioning

confidence: 99%

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO₂ nanoparticles

Loosli

Stoll

2017

Environ. Sci.: Nano

Self Cite

View full text Add to dashboard Cite

show abstract

“…The majority of works available in the literature oriented to the study of the alteration of natural wettability are of an experimental nature. ,, These studies allow for establishment of the feasibility of altering the wettability of the porous media but do not offer any insights on the alteration mechanism. In this sense, recent work has focused on theoretical studies using Monte Carlo − and molecular dynamics (MD) − simulations. These types of studies allow for evaluating, from a molecular point of view, relevant aspects of the phenomena, such as the adsorption configurations at the equilibrium state and the quantification of the different energetic contributions (van der Waals interactions, electrostatic forces, dipoles, etc.)…”

Section: Introductionmentioning

confidence: 99%

Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes

2016

View full text Add to dashboard Cite

In this work, a methodology to evaluate and represent the wettability alteration phenomenon caused by the action of organosilane surfactants using molecular dynamics simulations is presented. This methodology is based on four major steps: (i) the tuning of the energetic parameter of the surface potential to achieve an adequate description of the initial wettability state, (ii) the representation of the adsorption/reaction of the surfactant on the surface, (iii) the evaluation of the coverage degree of the surface and the alteration of the wettability promoted by the surfactant, and (iv) the prediction of the alteration of the wettability of the surface in contact with a hydrocarbon phase. To evaluate this methodology, a case study is presented, in which the variation of the contact angle of water drops on a glass surface by the action of the surfactant C8F17CH2CH2Si–[O–CH2CH3]3 is determined. The methodology results in an adequate reproduction of the contact angle of water drops on untreated surfaces (24.7°) and enables the calculation of the adsorption energy of individual molecules on the surface (44.93 kJ/mol). Additionally, it was found that, with a surfactant surface concentration of 0.76 μmol/m2, the water contact angle on the surfactant-covered surface is properly reproduced (94°). This methodology is sufficiently robust to extend the results obtained for the water system to the evaluation of the contact angle of a system, where n-heptane is the fluid phase (60.7°). All of these results are in excellent agreement with experimental findings. These procedures have shown that the presence of surfactant molecules reduces the affinity of the fluid phase (water or n-heptane) with the surface, increasing the compactness and height of the resulting drop.

show abstract

“…This type of potential has already been used for modeling hydrophobic interactions. 30 Results of aggregation kinetics obtained at ϕ = 4% for elementary clusters with particles of a 2 = 20 nm are reported in Figure 8. The number of clusters decreases faster with a 6−12 Lennard−Jones potential (LJ 6−12) than with a 18−36 Lennard−Jones potential (LJ 18−36), which means that aggregation is accelerated.…”

Section: Simulation Resultsmentioning

confidence: 99%

Numerical and Experimental Study of Suspensions Containing Carbon Blacks Used as Conductive Additives in Composite Electrodes for Lithium Batteries

et al. 2014

View full text Add to dashboard Cite

International audienceSuspensions of carbon blacks and spherical carbon particles are studied experimentally and numerically to understand the role of the particle shape on the tendency to percolation. Two commercial carbon blacks and one lab-synthesized spherical carbon are used. The percolation thresholds in suspensions are experimentally determined by two complementary methods: impedance spectroscopy and rheology. Brownian dynamics simulations are performed to explain the experimental results taking into account the fractal shape of the aggregates in the carbon blacks. The results of Brownian dynamics simulations are in good agreement with the experimental results and allow one to explain the experimental behavior of suspensions

show abstract

Monte Carlo simulations of surfactant aggregation and adsorption on soft hydrophobic particles

Cited by 13 publications

References 47 publications

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO₂ nanoparticles

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO₂ nanoparticles

Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes

Numerical and Experimental Study of Suspensions Containing Carbon Blacks Used as Conductive Additives in Composite Electrodes for Lithium Batteries

Contact Info

Product

Resources

About

Monte Carlo simulations of surfactant aggregation and adsorption on soft hydrophobic particles

Cited by 13 publications

References 47 publications

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO2 nanoparticles

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO2 nanoparticles

Molecular Dynamics Methodology for the Evaluation of the Chemical Alteration of Wettability with Organosilanes

Numerical and Experimental Study of Suspensions Containing Carbon Blacks Used as Conductive Additives in Composite Electrodes for Lithium Batteries

Contact Info

Product

Resources

About

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO₂ nanoparticles

Effect of surfactants, pH and water hardness on the surface properties and agglomeration behavior of engineered TiO₂ nanoparticles