Extensions of the SAFT model for complex association in the bulk and interface

Fouad, Wael A.; Haghmoradi, Amin; Wang, Le; Bansal, Artee; Hammadi, Ali Al; Asthagiri, D.; Djamali, Essmaiil; Cox, Kenneth R.; Chapman, Walter G.

doi:10.1016/j.fluid.2015.11.011

Cited by 10 publications

(10 citation statements)

References 81 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The detail expressions for the weighted densities {n α } and the corresponding weighting functions {ω α } are given in the previous publications. [57][58][59][61][62][63] The dispersion interaction between species i and j is described by the square-well (SW) potential u DIS ij (r) = −ε ij for r < λ ij with λ ij being the range of attraction. Although the square-well potential is different to the London dispersion interaction, they both capture the feature of short-range attraction between two ions.…”

Section: Model and Methodsmentioning

confidence: 99%

See 1 more Smart Citation

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Lian

Zhao

Liu

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

Understanding the charging kinetics of electric double layers is of fundamental importance for the design and development of novel electrochemical devices such as supercapacitors and field-effect transistors. In this work, we study the dynamic behavior of room-temperature ionic liquids using a classical time-dependent density functional theory that accounts for the molecular excluded volume effects, the electrostatic correlations, and the dispersion forces. While the conventional models predict a monotonic increase of the surface charge with time upon application of an electrode voltage, our results show that dispersion between ions results in a non-monotonic increase of the surface charge with the duration of charging. Furthermore, we investigate the effects of van der Waals attraction between electrode/ionic-liquid interactions on the charging processes.

show abstract

Section: Model and Methodsmentioning

confidence: 99%

“…We calculate c EC ij (r) from the meanspherical approximation, 64 details are given in the previous publications. [57][58][59]61,62 Given the initial density profiles of the ionic species calculated from the equilibrium DFT, Eq. (1) can be integrated numerically along with the Poisson equation.…”

Section: Model and Methodsmentioning

confidence: 99%

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Lian

Zhao

Liu

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…The Statistical Associating Fluid Theory (SAFT) 30 has shown great success in modeling the phase behavior of polyatomic associating fluids. 67 In this approach, molecules are modeled as chains of segments. All the segments are spherical with hard sphere diameter σ that also interact through a Lennard-Jones potential and directional hydrogen bonding sites.…”

Section: A Potential Modelsmentioning

confidence: 99%

Modeling micelle formation and interfacial properties with iSAFT classical density functional theory

Wang

Haghmoradi

Liu

et al. 2017

The Journal of Chemical Physics

Self Cite

View full text Add to dashboard Cite

Surfactants reduce the interfacial tension between phases, making them an important additive in a number of industrial and commercial applications from enhanced oil recovery to personal care products (e.g., shampoo and detergents). To help obtain a better understanding of the dependence of surfactantproperties on molecular structure, a classical density functional theory, also known as interfacial statistical associating fluid theory, has been applied to study the effects of surfactant architecture on micelle formation and interfacial properties for model nonionic surfactant/water/oil systems. In this approach, hydrogen bonding is explicitly included. To minimize the free energy, the system minimizes interactions between hydrophobic components and hydrophilic components with water molecules hydrating the surfactant head group. The theory predicts micellar structure, effects of surfactant architecture on critical micelle concentration, aggregation number, and interfacial tension isotherm of surfactant/water systems in qualitative agreement with experimental data. Furthermore, this model is applied to study swollen micelles and reverse swollen micelles that are necessary to understand the formation of a middle-phase microemulsion.

show abstract

“…where µ EC b,i is the excess chemical potential due to the electrostatic correlation of species i in the bulk, and c EC ij (z) represents direct correlation function of bulk fluid owing to electrostatic correlations. The mean-spherical approximation is used to calculate the excess chemical potential contributed from the electrostatic attraction, and details are given in the previous publications [48][49][50][51][52][53].…”

Section: Models and Methodsmentioning

confidence: 99%

Theoretical Insights into the Structures and Capacitive Performances of Confined Ionic Liquids

et al. 2020

View full text Add to dashboard Cite

Room-temperature ionic liquids (RTILs) together with nano-porous electrodes are the most promising materials for supercapacitors and batteries. Many theoretical works have addressed the structures and performances of RTILs inside nanopores. However, only limited attention has been given to how the dispersion forces of RTILs influence the behavior of ions inside the slit pores. Toward this aim, we investigate the effects of various dispersion forces between ions on the macroscopic structures in nanoconfinement and the capacitance performance of supercapacitors by the classical density functional theory (CDFT). The results show that the dispersion force can significantly change the mechanism of the charging process and even the shape of differential capacitance curves. In addition, the voltage-dependent structures of RTILs with appropriate dispersion force appears in a given silt pore, which leads to extremely high capacitance and enhances the energy storage density. We hope that this work could further offer guidance for the optimizing of electrolytes for electrical double layer capacitors, like tuning the dispersion force between ions by adding/removing certain chemical groups on the cations and anions of RTILs.

show abstract

Extensions of the SAFT model for complex association in the bulk and interface

Cited by 10 publications

References 81 publications

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Time-dependent density functional theory for the charging kinetics of electric double layer containing room-temperature ionic liquids

Modeling micelle formation and interfacial properties with iSAFT classical density functional theory

Theoretical Insights into the Structures and Capacitive Performances of Confined Ionic Liquids

Contact Info

Product

Resources

About