Surface tension calculations of the cationic (CTAB) and the zwitterionic (SB3-12) surfactants using new force field models: a computational study

Ríos‐López, Marlene; Méndez-Bermúdez, José Guillermo; Vázquez-Sánchez, Marcos Isaac; Domínguez, Héctor

doi:10.1080/00268976.2019.1656349

Cited by 14 publications

(6 citation statements)

References 33 publications

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“…Figure 7 illustrates the surface tension and pressure dependencies of the molecular area obtained in our DPD simulations in comparison with experimental data and the recent atomistic MD simulations of Ri ́os-Loṕez et al 50 The authors 50 modified the standard force field for CTAB to improve the match with experimental data and performed MD simulations for two water models, SPC/E and TIP4Pϵ. To the best of our knowledge, this work provides the closest correlation with experimental data published so far in the literature, despite the apparent underestimation of the surface tension and, respectively, overestimation of the surface pressure.…”

Section: Ctab Adsorption At the Air−water Interfacementioning

confidence: 80%

“…It is noteworthy that even the calculations of pure water surface tension require quite sophisticated methods to get an agreement with the experiment. 49 In their recent work, Ri ́os-Loṕez et al 50 modified the standard interatomic force field for CTAB−water interactions to bring the surface tension, calculated using TIP4P/ϵ or SPCE water models, closer to experimental data.…”

Section: Introductionmentioning

confidence: 99%

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Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface

Wang

Santo

2020

Langmuir

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Adsorption of surfactants at gas–liquid interfaces that causes reduction in the surface tension is a classical problem in colloid and interface science with multiple practical applications in oil and gas recovery, separations, cosmetics, personal care, and biomedicine. Here, we develop an original coarse-grained model of the liquid–gas interface within the conventional dissipative particle dynamics (DPD) framework with the goal of quantitatively predicting the surface tension in the presence of surfactants. As a practical case-study example, we explore the adsorption of the cationic surfactant cetyl trimethyl ammonium bromide (CTAB) on the air–water interface. The gas phase is modeled as a DPD fluid composed of fictitious hard-core “gas” beads with exponentially decaying repulsive potentials to prevent penetration of the liquid phase components. A rigorous parametrization scheme is proposed based on matching the bulk and interfacial properties of water and octane taken as the reference compounds. Quantitative agreement between the simulated and experimental surface tension of CTAB solutions is found for a wide range of bulk surfactant concentrations (∼10–3 to ∼1 mmol/L) with the reduction of the surface tension from ∼72 mN/m (pure water) to the limiting value of ∼37.5 mN/m at the critical micelle concentration. The gas phase DPD model with the proposed parametrization scheme can be extended and applied to modeling various gas–liquid interfaces with surfactant and lipid monolayers, such as bubble suspensions, foams, froths, etc.

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Section: Ctab Adsorption At the Air−water Interfacementioning

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface

Wang

Santo

2020

Langmuir

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“…On the other hand, Ríos-López et al [11] parameterized tensoactives by scaling the distance and energy LJPP to obtain the micelle radius and surface tension, respectively. Different force field models have been proposed by modifying the force field of semi-flexible CO 2 molecules, such as scaling the charge and LJPP [12], and by changing the angle force constant and bond length [13],…”

Section: Introductionmentioning

confidence: 99%

Improving 1-propanol Force Field: a New Methodology

Alva-Tamayo

Guillén-Escamilla

Méndez-Maldonado

et al. 2021

Preprint

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A new force field for 1-propanol, in the united and all atom models, has been obtained by combining two different empirical methodologies. The first was developed by scaling atom charges, and Lennard-Jones parameters to fit the dielectric constant, surface tension, and density ((2018) J. Chem. Theory Comput. 14:5949-5958). The second methodology consists of moving these parameters and together with the bond distance to obtain the liquid-vapor phase diagram of the CO2 molecule ((1995) J. Phys. Chem. 99:12021-12024). The last methodology is used to obtain the self-diffusion coefficient, which was not considered in the first one. With this new methodology, the experimental density, dielectric constant, surface tension, and self-diffusion coefficient at ambient temperature could be achieved. Furthermore, we show the temperature dependence of the aforementioned properties. The static structure factors are in accordance with the experimental spectrum. Solubility is increased to the experimental value for the united atom model after applying this methodology and for all atom scheme, the experimental solubility value is maintained.

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“…Recent work ,− has also examined the very early stage kinetics of micelle formation. Some studies ,,− have identified problems in computed surfactant properties (e.g., surface tension, diffusion), or in micellar shape characteristics (e.g., sphere to rod transitions) and have suggested modifications to all atom force field parameters. Finally, a few papers have provided methodological advances or insight on micelle behavior through the use of atomic models.…”

Section: Introductionmentioning

confidence: 99%

Model for the Simulation of the C_nE_m Nonionic Surfactant Family Derived from Recent Experimental Results

et al. 2020

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Using a comprehensive set of recently published experimental results for training and validation, we have developed computational models appropriate for simulations of aqueous solutions of poly(ethylene oxide) alkyl ethers, an important class of micelle-forming nonionic surfactants, usually denoted CnEm. These models are suitable for use in simulations that employ a moderate amount of coarse graining and especially for dissipative particle dynamics (DPD), which we adopt in this work. The experimental data used for training and validation were reported earlier and produced in our laboratory using dynamic light scattering (DLS) measurements performed on twelve members of the CnEm compound family yielding micelle size distribution functions and mass weighted mean aggregation numbers at each of several surfactant concentrations. The range of compounds and quality of the experimental results were designed to support the development of computational models. An essential feature of this work is that all simulation results were analysed in a way that is consistent with the experimental data. Proper account is taken of the fact that a broad distribution of micelle sizes exists, so mass weighted averages (rather than number weighted averages) over this distribution are required for the proper comparison of simulation and experimental results. The resulting DPD force field reproduces several important trends seen in the experimental critical micelle concentrations and mass averaged mean aggregation numbers with respect to surfactant characteristics and concentration. We feel it can be used to investigate a number of open questions regarding micelle sizes and shapes and their dependence on surfactant concentration for this important class of nonionic surfactants. File list (2) download file view on ChemRxiv DPDpaper-4.pdf (1.02 MiB) download file view on ChemRxiv DPDpaperSI-3.pdf (2.71 MiB)

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Surface tension calculations of the cationic (CTAB) and the zwitterionic (SB3-12) surfactants using new force field models: a computational study

Cited by 14 publications

References 33 publications

Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface

Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface

Improving 1-propanol Force Field: a New Methodology

Model for the Simulation of the C_nE_m Nonionic Surfactant Family Derived from Recent Experimental Results

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Surface tension calculations of the cationic (CTAB) and the zwitterionic (SB3-12) surfactants using new force field models: a computational study

Cited by 14 publications

References 33 publications

Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface

Modeling Gas–Liquid Interfaces by Dissipative Particle Dynamics: Adsorption and Surface Tension of Cetyl Trimethyl Ammonium Bromide at the Air–Water Interface

Improving 1-propanol Force Field: a New Methodology

Model for the Simulation of the CnEm Nonionic Surfactant Family Derived from Recent Experimental Results

Contact Info

Product

Resources

About

Model for the Simulation of the C_nE_m Nonionic Surfactant Family Derived from Recent Experimental Results