New Force Field Parameters for the Sodium Dodecyl Sulfate and Alpha Olefin Sulfonate Anionic Surfactants

Ríos‐López, Marlene; Méndez-Bermúdez, José Guillermo; Domínguez, Héctor

doi:10.1021/acs.jpcb.8b01452

Cited by 22 publications

(10 citation statements)

References 30 publications

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“…Nevertheless, the present findings need to be confirmed by additional simulations, performed with potential models that are able to describe the qualitative behavior of the surface tension of the system upon addition of surfactants. This work might well involve various all-atom [83] and united atom [84] force fields of the DS − ion as well as of the alkali counterions [85,86]. Work in this direction is currently in progress.…”

Section: Discussionmentioning

confidence: 99%

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Hantal

Sega

Horvai

et al. 2020

Colloids and Interfaces

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We have investigated the surface tension contributions of the counterions, surfactant headgroups and tails, and water molecules in aqueous alkali dodecyl sulfate (DS) solutions close to the saturated surface concentration by analyzing the lateral pressure profile contribution of these components using molecular dynamics simulations. For this purpose, we have used the combination of two popular force fields, namely KBFF for the counterions and GROMOS96 for the surfactant, which are both parameterized for the SPC/E water model. Except for the system containing Na+ counterions, the surface tension of the surfactant solutions has turned out to be larger rather than smaller than that of neat water, showing a severe shortcoming of the combination of the two force fields. We have traced back this failure of the potential model combination to the unphysically strong attraction of the KBFF counterions, except for Na+, to the anionic head of the surfactants. Despite this failure of the model, we have observed a clear relation between the soft/hard character (in the sense of the Hofmeister series) and the surface tension contribution of the counterions, which, given the above limitations of the model, can only be regarded as an indicative result. We emphasize that the obtained results, although in a twisted way, clearly stress the crucial role the counterions of ionic surfactants play in determining the surface tension of the aqueous surfactant solutions.

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Section: Discussionmentioning

confidence: 99%

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Hantal

Sega

Horvai

et al. 2020

Colloids and Interfaces

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“…It is worth mentioning that the results are given for a particular combination rule between unlike atoms. With these parameters, simulations of metallic ions-water [21] and SDS-water [19] have been tested in the literature with good results. However, to the best of our knowledge, there are no reported works on metallic ions and SDS surfactants.…”

Section: Discussionmentioning

confidence: 99%

“…The SDS force field considered intra and intermolecular contributions and the parameters were taken from reference [19], whereas the force field for the metallic ions and for their counterions was taken from [20,21]. It is worth mentioning that the 𝜎 Lennard-Jones parameters for the SO 4 salt were scaled by a factor of 0.085 to better reproduce the PbSO 4 density.…”

Section: Computational Modelmentioning

confidence: 99%

Adsorption of metallic ions from aqueous solution on surfactant aggregates: a molecular dynamics study

Chavez-Martinez¹,

Cedillo-Cruz²,

Domínguez³

2021

Condens. Matter Phys.

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Metallic ion adsorption on surfactant aggregates were studied with Molecular dynamics simulations. Using ionic salts, such as lead sulfate (PbSO4) and aluminum sulfate [Al2(SO4)3], adsorption of lead and aluminum were investigated at different salt concentrations and different surfactant aggregates (micelles) sizes. The micelles were constructed with spherical shapes composed of sodium dodecyl sulfate (SDS) anionic surfactants. The electrostatic interactions between the positive ions and the negative SDS headgroups promote capture of the metal particles on the aggregate surface. Metal adsorption was analyzed in terms of radial density profiles, partial pair distribution functions and adsorption isotherms. It is showed that SDS micelles adsorb better lead than aluminum ions regardless of the size of the aggregates and salt concentrations.

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“…Reparameterization is an empirical (fast and easy) method to obtain better properties of modeled compounds by scaling charges, Lennard-Jones (LJ) energy and distance parameters, and bond distance to reach the dielectric constant, surface tension, density or micelle radius [1,2], and self-diffusion constant [3], respectively. There are many argon force fields that reproduce the liquid-vapor phase diagram, but the surface tension is not obtained with the same force field [4,5,8,6,7].…”

mentioning

confidence: 99%

Argon force field revisited: a molecular dynamic study

Méndez-Bermúdez¹,

Guillén-Escamilla²,

Méndez-Maldonado³

et al. 2022

Preprint

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We report the improvement of five argon force fields by scaling Lennard-Jones energy (ǫ) and distance (σ) parameters to reproduce liquid-vapor phase diagram and surface tension simultaneously, with molecular dynamics. Original force fields reproduce only liquid-vapor phase diagram among other properties except surface tension. Results showed that all force fields converge in a nearby region in the ǫ-σ phase space, which is different from the original values. This study gives the intervals where the numerical values of ǫ and σ reproduce both properties mentioned above.

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New Force Field Parameters for the Sodium Dodecyl Sulfate and Alpha Olefin Sulfonate Anionic Surfactants

Cited by 22 publications

References 30 publications

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Role of the Counterions in the Surface Tension of Aqueous Surfactant Solutions. A Computer Simulation Study of Alkali Dodecyl Sulfate Systems

Adsorption of metallic ions from aqueous solution on surfactant aggregates: a molecular dynamics study

Argon force field revisited: a molecular dynamic study

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