A density functional theory for colloids with two multiple bonding associating sites

Haghmoradi, Amin; Wang, Le; Chapman, Walter G.

doi:10.1088/0953-8984/28/24/244009

Cited by 18 publications

(18 citation statements)

References 85 publications

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“…The model system consists of charged hard spheres for ionic species and a hard‐sphere dimer for solvent molecules. CDFT was used to simulate the EDL structure and capacitance for the electrolyte solution in various pore geometries . The details of the CDFT calculations have been published before .…”

Section: Classical Methods To Simulate Edlcsmentioning

confidence: 99%

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

et al. 2017

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Supercapacitors such as electric double‐layer capacitors (EDLCs) and pseudocapacitors are becoming increasingly important in the field of electrical energy storage. Theoretical study of energy storage in EDLCs focuses on solving for the electric double‐layer structure in different electrode geometries and electrolyte components, which can be achieved by molecular simulations such as classical molecular dynamics (MD), classical density functional theory (classical DFT), and Monte‐Carlo (MC) methods. In recent years, combining first‐principles and classical simulations to investigate the carbon‐based EDLCs has shed light on the importance of quantum capacitance in graphene‐like 2D systems. More recently, the development of joint density functional theory (JDFT) enables self‐consistent electronic‐structure calculation for an electrode being solvated by an electrolyte. In contrast with the large amount of theoretical and computational effort on EDLCs, theoretical understanding of pseudocapacitance is very limited. In this review, we first introduce popular modeling methods and then focus on several important aspects of EDLCs including nanoconfinement, quantum capacitance, dielectric screening, and novel 2D electrode design; we also briefly touch upon pseudocapactive mechanism in RuO2. We summarize and conclude with an outlook for the future of materials simulation and design for capacitive energy storage.

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Section: Classical Methods To Simulate Edlcsmentioning

confidence: 99%

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

et al. 2017

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“…Recently, models based on statistical mechanics such as classical density functional theory (DFT) have been developed to model the meso-scale structure of complex fluids. DFT has shown its strength in modeling inhomogeneous and complex fluids and excellent agreement with molecular simulations and experiments for a variety of systems, including the phase behavior of associating fluids under confinement, 65,66 the behavior of polymer brushes, [17][18][19][20][21] the phase behavior and structure of block copolymers, [22][23][24] the interfacial properties of oil/water systems, 25,26 and the impact of surfactant architecture on interfacial properties. 27 The theory can be computationally more efficient than molecular simulations since density fields rather than trajectories of individual molecules are calculated, and the method takes advantage of system symmetry.…”

Section: Introductionmentioning

confidence: 94%

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

Wang

Haghmoradi

Liu

et al. 2017

The Journal of Chemical Physics

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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.

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“…In principle, Wertheim's theory can also be extended to inhomogeneous fluids [29,30] resulting in a density functional [31] describing the association between particles. For one-and two-patch colloids this formalism has also been extended beyond TPT1 and yields good agreement with simulations at planar interfaces [30,32]. However, for tetravalent patchy particles (i.e., particles carrying four bonding sites) this approach gave relatively poor results compared to simulations [33].…”

Section: Introductionmentioning

confidence: 99%

Bulk structural information from density functionals for patchy particles

Stopper

Hirschmann

Oettel

et al. 2018

The Journal of Chemical Physics

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We investigate bulk structural properties of tetravalent associating particles within the framework of classical density functional theory, building upon Wertheim's thermodynamic perturbation theory. To this end, we calculate density profiles within an effective test-particle geometry and compare to radial distribution functions obtained from computer simulations. We demonstrate that a modified version of the functional proposed by Yu and Wu [J. Chem. Phys. 116, 7094 (2002)] based on fundamental measure theory for hard spheres produces accurate results, although the functional does not satisfy the exactly known low-density limit. In addition, at low temperatures where particles start to form an amorphous tetrahedral network, quantitative differences between simulations and theory emerge due to the absence of geometrical informations regarding the patch arrangement in the latter. Indeed, here we find that the theory fits better to simulations of the floating-bond model [J. Chem. Phys. 127, 174501 (2007)], which exhibits a weaker tetrahedral order due to more flexible bonds between particles. We also demonstrate that another common density functional approach by Segura et al. [Mol. Phys. 90, 759 (1997)] fails to capture fundamental structural properties.

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A density functional theory for colloids with two multiple bonding associating sites

Cited by 18 publications

References 85 publications

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

Computational Insights into Materials and Interfaces for Capacitive Energy Storage

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

Bulk structural information from density functionals for patchy particles

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