Substrate Effect on the Phase Behavior of Polymer Brushes with Lattice Density Functional Theory

Lian, Cheng; Chen, Xueqian; Zhao, Shuangliang; Lv, Wenjie; Han, Xia; Wang, Hualin; Liu, Honglai

doi:10.1002/mats.201400033

Cited by 16 publications

(8 citation statements)

References 32 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: 95%

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

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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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“…The conditions of ε̃ PC = ε̃ PS > 0 for CNS1 and ε̃ PS , ε̃ CS > 0 for CNS2 favor polymer collapse in solution and have been idealized for simplification in this work. We directly apply the present method to the CNS problem involved in other interfacial systems such as polymer brushes , and the related cosolvent-responsive interactions between brushes and the surface. For polymers in CNS2, the tendency to leave the surface when adding cosolvent found in this work will lead to an additional driving force to stretch end-tethered chains.…”

Section: Discussionmentioning

confidence: 99%

Possible Way to Study Cononsolvency in Confinement: A Lattice Density Functional Theory Approach

et al. 2017

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Polymer lattice density functional theory (PLDFT) is used to investigate the cononsolvency (CNS) phenomena related to polymer adsorption in a slit pore. Specifically, the two simplest types of CNS are examined: CNS1 with solvent-cosolvent binding as the dominant factor and CNS2 with polymer-cosolvent binding as the dominant factor. The simplified models for CNS1/CNS2 well capture the symmetrical/asymmetrical reentrant swelling transition of polymers positively/negatively adsorbed on the solid surface as confirmed by the calculation of PLDFT. To more deeply understand the mechanism of CNS in polymer adsorption, the essential difference and connection between the two types of CNS are analyzed by PLDFT via the quantities as the surface/middle swelling ratio defined for the aggregated layer of polymers in the slit. Further investigation of the effects of binding strength on the collapsing state of the polymer membrane shows the existence of the critical binding energy to trigger drastic collapse through the cosolvent for CNS1 or CNS2. The effects from polymer concentration on two types of CNS are also discussed, showing two important results for CNS2 in agreement with reported experiments. For application, this work indicated the possibility of employing CNS (CNS1) in adsorbed polymers for a tunable surface, as an alternative to polymer brushes.

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Substrate Effect on the Phase Behavior of Polymer Brushes with Lattice Density Functional Theory

Cited by 16 publications

References 32 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

Possible Way to Study Cononsolvency in Confinement: A Lattice Density Functional Theory Approach

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