Recent Developments in Classical Density Functional Theory

Lutsko, James F.

doi:10.1002/9780470564318.ch1

Cited by 119 publications

(181 citation statements)

References 160 publications

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“…Thermodynamic and structural properties of these two phases can in principle be found using classical density functional theory (DFT) [14,[20][21][22]. In DFT it is shown that there exists a functional Ω [ρ], together with a minimisation principle…”

Section: Length Scales In Liquids and Solidsmentioning

confidence: 99%

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Generation of Defects and Disorder from Deeply Quenching a Liquid to Form a Solid

Archer

Walters

Thiele

et al. 2016

Springer Proceedings in Mathematics &Amp; Statistics

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We show how deeply quenching a liquid to temperatures where it is linearly unstable and the crystal is the equilibrium phase often produces crystalline structures with defects and disorder. As the solid phase advances into the liquid phase, the modulations in the density distribution created behind the advancing solidification front do not necessarily have a wavelength that is the same as the equilibrium crystal lattice spacing. This is because in a deep enough quench the front propagation is governed by linear processes, but the crystal lattice spacing is determined by nonlinear terms. The wavelength mismatch can result in significant disorder behind the front that may or may not persist in the latter stage dynamics. We support these observations by presenting results from dynamical density functional theory calculations for simple one-and two-component two-dimensional systems of soft core particles.

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Section: Length Scales In Liquids and Solidsmentioning

confidence: 99%

“…thermodynamics) of this model is well described by a rather simple approximation for the free energy. The grand potential of the system can be decomposed as follows [14,[20][21][22]:…”

Section: Model Fluidmentioning

confidence: 99%

Generation of Defects and Disorder from Deeply Quenching a Liquid to Form a Solid

Archer

Walters

Thiele

et al. 2016

Springer Proceedings in Mathematics &Amp; Statistics

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“…Within the frame of classical DFT, the equilibrium one-body density distribution ρ (r) may be obtained by minimising the grand free-energy functional [27][28][29][30][31]:…”

Section: Classical Density Functional Theorymentioning

confidence: 99%

“…A systematic construction of the classical equilibrium DFT formalism, along with a review of the earlier literature can be found in the articles by Evans [27,28]. A comprehensive and modern review of classical DFT, along with a valuable extension of the equilibrium formalism to non-equilibrium systems is given by Lutsko [29]. Also noteworthy are the reviews by Wu [30] and Lander et al [31], which focus on the applications of the theory to numerous problems in colloidal, polymer and solid matter physics.…”

Section: Introductionmentioning

confidence: 99%

Classical density functional study of wetting transitions on nanopatterned surfaces

Yatsyshin

Parry

Rascón

et al. 2017

J. Phys.: Condens. Matter

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Abstract.Even simple fluids on simple substrates can exhibit very rich surface phase behaviour. To illustrate this, we consider fluid adsorption on a planar wall chemically patterned with a deep stripe of a different material. In this system, two phase transitions compete: unbending and pre-wetting. Using microscopic density-functional theory, we show that, for thin stripes, the lines of these two phase transitions may merge, leading to a new two-dimensional-like wetting transition occurring along the walls. The influence of intermolecular forces and interfacial fluctuations on this phase transition and at complete pre-wetting are considered in detail.

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“…Reasonably far from critical points, the results of DFT are rather robust in describing the interfacial properties and structure of soft systems [11][12][13][14]. One can obtain interfaces, menisci shapes, and even complete surface phase diagrams with the single systematic approach offered by DFT, which is also significantly less expensive computationally compared to molecular dynamics simulations [15,16]. Although classical DFT approaches were originally developed to study systems at equilibrium, recent progress in the area also includes the extension to dynamic DFTs which account for various hydrodynamic effects [17,18].…”

Section: Introductionmentioning

confidence: 99%

Density functional study of condensation in capped capillaries

Yatsyshin

Savva

Kalliadasis

2015

J. Phys.: Condens. Matter

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Abstract. We study liquid adsorption in narrow rectangular capped capillaries formed by capping two parallel planar walls (a slit pore) with a third wall orthogonal to the two planar walls. The most important transition in confined fluids is arguably condensation, where the pore becomes filled with the liquid phase which is metastable in the bulk. Depending on the temperature T , the condensation in capped capillaries can be first-order (at T ≤ T cw ) or continuous (at T > T cw ), where T cw is the capillary wetting temperature. At T > T cw , the capping wall can adsorb mesoscopic amounts of metastable under-condensed liquid. The onset of condensation is then manifested by the continuous unbinding of the interface between the liquid adsorbed on the capping wall and the gas filling the rest of the capillary volume. In wide capped capillaries there may be a remnant of wedge filling transition, which is manifested by the adsorption of liquid drops in the corners. Our classical statistical mechanical treatment predicts a possibility of three-phase coexistence between gas, corner drops and liquid slabs adsorbed on the capping wall. In sufficiently wide capillaries we find that thick prewetting films of finite length may be nucleated at the capping wall below the boundary of the prewetting transition. Prewetting then proceeds in a continuous manner manifested by the unbinding interface between the thick and thin films adsorbed on the side walls. Our analysis is based on a detailed numerical investigation of the density functional theory for the fluid equilibria for a number of illustrative case studies.

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Recent Developments in Classical Density Functional Theory

Cited by 119 publications

References 160 publications

Generation of Defects and Disorder from Deeply Quenching a Liquid to Form a Solid

Generation of Defects and Disorder from Deeply Quenching a Liquid to Form a Solid

Classical density functional study of wetting transitions on nanopatterned surfaces

Density functional study of condensation in capped capillaries

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