Related papers: Dimensionality effects in dipolar fluids
The liquid-gas phase diagram for polydisperse dipolar hard-sphere fluid with polydispersity in the hard-sphere size and dipolar moment is calculated using extension of the recently proposed thermodynamic perturbation theory for central…
Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…
The realization of a spontaneous macroscopic ferroelectric order in fluids of anisotropic mesogens is a topic of both fundamental and technological interest. Recently, we demonstrated that a system of dipolar achiral disklike ellipsoids can…
Classical Density Functional Theory (DFT) is a statistical-mechanical framework to analyze fluids, which accounts for nanoscale fluid inhomogeneities and non-local intermolecular interactions. DFT can be applied to a wide range of…
We develop a classical density functional theory (DFT) for two site associating fluids in spatially uniform external fields which exhibit orientational inhomogeneities. The Helmholtz free energy functional is obtain using Wertheim's…
We study the structure and morphological changes of fluids that are in contact with solid composites formed by alternating and microscopically wide stripes of two different materials. One type of the stripes interacts with the fluid via…
Freestanding ferroelectric oxide membranes emerge as a promising platform for exploring the interplay between topological polar ordering and dipolar interactions that are continuously tunable by strain. Our investigations combining density…
A brief introduction to conventional DFT of 3D freezing is given and some recent results are reviewed. The conventional DFT, however, can not be used in the 2D case, particularly, because it can not describe the hexatic phase --…
Using classical density functional theory (DFT) the effect of bringing a liquid crystal (LC) into contact with a porous substrate or matrix is investigated. The DFT used is a combination of the Onsager approximation to evaluate the excess…
Using a version of density-functional theory which combines Onsager approximation and fundamental-measure theory for spatially nonuniform phases, we have studied the phase diagram of freely rotating hard rectangles and hard discorectangles.…
Monte Carlo simulations are used to examine cooperative creation of polar state in fluids of two-state particles with nonzero dipole in the excited state. With lowering temperature such systems undergo a second order transition from…
This letter addresses basic questions concerning ferroelectric order in positionally disordered dipolar materials. Three models distinguished by dipole vectors which have one, two or three components are studied by computer simulation.…
We study the phase behaviour of a fluid composed of particles which interact via a pair potential that is repulsive for large inter-particle distances, is attractive at intermediate distances and is strongly repulsive at short distances…
We present a three-dimensional molecular density functional theory (MDFT) of water derived from first-principles that relies on the particle's density and multipolar polarization density and includes the density-polarization coupling. This…
Three dimensional implementations of liquid state theories offer an efficient alternative to computer simulations for the atomic-level description of aqueous solutions in complex environments. In this context, we present a (classical)…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
We investigate the behavior of a patchy particle model close to a hard-wall via Monte Carlo simulation and density functional theory (DFT). Two DFT approaches, based on the homogeneous and inhomogeneous versions of Wertheim's first order…
We present a dynamic density functional theory (dDFT) which takes into accou nt the advection of the particles by a flowing solvent. For potential flows we can use the same closure as in the absence of solvent flow. The structure of the…
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems. DFT can, in particular, shed light on the intriguing relationship between quantum…
We re-examine the problem of the dielectric response of highly polar liquids such as water in confinement between two walls using a simple two-variable density functional theory involving number and polarisation densities. In the…