Unified Framework of Multiscale Density Functional Theories and Its Recent Applications

Zhao, Shuangliang; Liu, Yu; Chen, Xueqian; Lu, Yunxiang; Liu, Honglai; Hu, Ying

doi:10.1016/bs.ache.2015.10.001

Cited by 40 publications

(58 citation statements)

References 264 publications

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“…As in our previous work for electrolyte systems at equilibrium, we use the modified fundamental measure theory (MFMT) for µ HS ex,i (r, t), 59 the mean-field approximation for µ DIS ex,i (r, t), 60 and a second-order perturbation theory for µ EC ex,i (r, t). 61 The numerical performance of the equilibrium methods has been carefully calibrated with molecular simulations.…”

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

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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.

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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

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“…While

F^{i d}

can be analytically formulated,

F^{e x}

generally has no exact form. For fluids of different types, a few approximate functionals have been developed , . In the present work, we adopt the first‐order mean spherical approximation proposed by Tang for LJ fluid, in which the excess Helmholtz free energy functional is further decomposed into a repulsive part and an attractive part

F^{e x} [ρ (r)] = F^{H S} [ρ (r)] + F^{a t t} [ρ (r)]

…”

Section: Modeling and Methodsmentioning

confidence: 99%

“…The density profile can be solved interactively or by using a minimization procedure at a given bulk density

ρ_{x}^{b}

, and the latter can be determined with the help of average fluid density sampled from simulation through

{\overset{ρ}{true}}_{x} = \int_{- h}^{h} ρ_{x} false(z false) d z / 2 h

…”

Section: Modeling and Methodsmentioning

confidence: 99%

“…The fluid under consideration is benzene since it represents an important chemical species in industry. The density profiles of benzene in slit pores are calculated by using classical density functional theory (DFT) which represents one of the most successful liquid‐state theories in recent decades, and the velocity profiles are computed by using non‐equilibrium molecular dynamics (NEMD) simulation. We show that the combination of both approaches can determine the flux enhancement rate at various wetting conditions.…”

Section: Introductionmentioning

confidence: 99%

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Surface wettability effect on fluid transport in nanoscale slit pores

Zhao

et al. 2016

AIChE Journal

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The surface wettability effect on fluid transport in nanoscale slit pores is quantitatively accessed by using nonequilibrium molecular dynamics (NEMD) simulation incorporating with density functional theory (DFT). In particular, the slip lengths of benzene steady flows under various wetting conditions are computed with NEMD simulations and a quasi-general expression is given, while the structural properties are investigated with DFT. By taking into account the inhomogeneity of fluid density inside pore, we find that the conventional flux enhancement rate is associated with both the molecule slipping and geometrical confinement, and it becomes drastically high in solvophobic pores especially when the pore size is of several fluid diameters. In good agreement with experimental results, we further show that the wettability effect competes with pore size effect in determining the flux after pore inner surface modification, and a high flux can be achieved when the deposited layer is solvophobic yet thin.

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“…Molecular theory provides generally an efficient tool to assess ion dehydration. Indeed, the classical density functional theory (DFT), integral equation theory, and classical field theory have been utilized to predict the thermodynamic properties of confined water . In addition, the three‐dimensional (3D) reference interaction site model, Gaussian field, or lattice filed theories have been developed/applied to describe the structure of liquid water .…”

Section: Introductionmentioning

confidence: 99%