Multi-species dynamical density functional theory

Self Cite

We investigate the hydrodynamic properties of a Lennard-Jones fluid confined to a nanochannel using molecular dynamics simulations. For channels of different widths and hydrophilic-hydrophobic surface wetting properties, profiles of the fluid density, stress, and viscosity across the channel are obtained and analysed. In particular, we propose a linear relationship between the density and viscosity in confined and strongly inhomogeneous nanofluidic flows. The range of validity of this relationship is explored in the context of coarse grained models such as dynamic density functional-theory.

Section: Discussionmentioning

confidence: 99%

Nonequilibrium molecular dynamics simulations of nanoconfined fluids at solid-liquid interfaces

Morciano

Fasano

Nold

et al. 2017

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“…The unstable character of these states can be readily confirmed by going beyond the equilibrium theory and considering the dynamics of the system. 8,35,[49][50][51] We also note the existence of a metastable film adsorbed on the walls of the pore. The interval of ∆µ where we find the film phase is rather narrow and has a width ∆ µ ≈ 7.6 × 10 −3 .…”

Section: B Slit Porementioning

confidence: 99%

Wetting of prototypical one- and two-dimensional systems: Thermodynamics and density functional theory

Yatsyshin

Savva

Kalliadasis

2015

Consider a two-dimensional capped capillary pore formed by capping two parallel planar walls with a third wall orthogonal to the two planar walls. This system reduces to a slit pore sufficiently far from the capping wall and to a single planar wall when the side walls are far apart. Not surprisingly, wetting of capped capillaries is related to wetting of slit pores and planar walls. For example, the wetting temperature of the capped capillary provides the boundary between first-order and continuous transitions to condensation. We present a numerical investigation of adsorption in capped capillaries of mesoscopic widths based on density functional theory. The fluid-fluid and fluid-substrate interactions are given by the pairwise Lennard-Jones potential. We also perform a parametric study of wetting in capped capillaries by a liquid phase by varying the applied chemical potential, temperature, and pore width. This allows us to construct surface phase diagrams and investigate the complicated interplay of wetting mechanisms specific to each system, in particular, the dependence of capillary wetting temperature on the pore width. C 2015 AIP Publishing LLC. [http://dx

“…In particular, we use pseudospectral methods to accurately and efficiently solve the equations either on the full infinite plane or on the full half space, with no truncation or periodisation required. These techniques have been shown to be very successful in a range of DFT [71][72][73][74][75][76] and DDFT 24,25,31 simulations.…”

Section: A Dynamical Density Functional Theorymentioning

confidence: 99%

“…A simpler approach, which has been shown to be accurate in a range of systems 24,25,31 is to make the approximation…”

Section: Dynamical Density Functional Theorymentioning

confidence: 99%

Dynamical density functional theory with hydrodynamic interactions in confined geometries

Goddard

Nold

Kalliadasis

2016

Self Cite

We study the dynamics of colloidal fluids in both unconfined geometries and when confined by a hard wall. Under minimal assumptions, we derive a dynamical density functional theory (DDFT) which includes hydrodynamic interactions (HI; bathmediated forces). By using an efficient numerical scheme based on pseudospectral methods for integro-differential equations, we demonstrate its excellent agreement with the full underlying Langevin equations for systems of hard disks in partial confinement. We further use the derived DDFT formalism to elucidate the crucial effects of HI in confined systems. a) b.goddard@ed.ac.uk b) s.kalliadasis@imperial.ac.uk