Related papers: A Classical Density-Functional Theory for Describi…
Site density functional theory (SDFT) provides a rigorous framework for statistical mechanics analysis of inhomogeneous molecular liquids. The key defining feature of these systems is the presence of two very distinct interactions scales…
Understanding the nanoscale effects controlling the dynamics of a contact line -- defined as the line formed at the junction of two fluid phases and a solid -- has been a longstanding problem in fluid mechanics pushing experimental and…
We show that classical molecular density functional theory (MDFT), here in the homogeneous reference fluid approximation in which the functional is inferred from the properties of the bulk solvent, is a powerful new tool to study, at a…
We study the dynamics of a colloidal fluid including inertia and hydrodynamic interactions, two effects which strongly influence the non-equilibrium properties of the system. We derive a general dynamical density functional theory (DDFT)…
The solution of the mean spherical approximation (MSA) integral equation for isotropic multicomponent dipolar hard sphere fluids without external fields is used to construct a density functional theory (DFT), which includes external fields,…
Many objects of nanoscopic dimensions involve fluid-tethered chain interfaces. These systems are of interest for basic science and for several applications, in particular for design of nanodevices for specific purposes. We review recent…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
Density functional theory is used to study colloidal hard-rod fluids near an individual right-angled wedge or edge as well as near a hard wall which is periodically patterned with rectangular barriers. The Zwanzig model, in which the…
We present a versatile density functional approach (DFT) for calculating the depletion potential in general fluid mixtures. In contrast to brute force DFT, our approach requires only the equilibrium density profile of the small particles…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…
Density functional theory is used to study binary colloidal fluids consisting of hard spheres and thin platelets in their bulk and near a planar hard wall. This system exhibits liquid-liquid coexistence of a phase that is rich in spheres…
Soft lubricated contacts exhibit complex interfacial behaviours governed by the coupled effects of multiscale surface roughness and non-linear fluid-solid interactions. Accurately capturing this interplay across thin-film flows is…
We study the equilibrium of a liquid film on an attractive spherical substrate for an intermolecular interaction model exhibiting both fluid-fluid and fluid-wall long-range forces. We first reexamine the wetting properties of the model in…
We apply non-local density functional formalism to describe an equilibrium distribution of the water-like fluid in the asymmetric nanoscale junction presenting an atomic force microscope (AFM) tip dwelling above an arbitrary surface. The…
We propose a new type of effective densities via the potential distribution theorem. These densities are for the sake of enabling the mapping of the free energy of a uniform fluid onto that of a nonuniform fluid. The potential distribution…
Droplets of a pure fluid, such as water, in an open container surrounded by gas, are thermodynamically unstable and evaporate quickly. In a recent paper [Archer et al. J. Chem. Phys. {\bf 159}, 194403 (2023)] we employed lattice density…
Density functional theory (DFT) is used to rationalize magnetic parameters of hydrated electron trapped in alkaline glasses as observed using Electron Paramagnetic Resonance (EPR) and Electron Spin Echo Envelope Modulation (ESEEM)…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
In this chapter, we discuss recent advances and new opportunities through methods of machine learning for the field of classical density functional theory, dealing with the equilibrium properties of thermal nano- and micro-particle systems…