Related papers: Hard sphere fluids confined between soft repulsive…
We develop a classical density functional for water which combines the White Bear fundamental-measure theory (FMT) functional for the hard sphere fluid with attractive interactions based on the Statistical Associating Fluid Theory…
We test the performance of a recently proposed fundamental measure density functional of aligned hard cylinders by calculating the phase diagram of a monodisperse fluid of these particles. We consider all possible liquid crystalline…
A theoretical analysis is presented of a nematic liquid crystal confined between substrates pat- terned with squares that promote vertical and planar alignment. Two approaches are used to eluci- date the behavior across a wide range of…
Understanding how soft particles can fill the space is still an open question. Structures far from classical FCC or BCC phases are now commonly experimentally observed in many different systems. Models based on pair interaction between soft…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
The equilibrium density distribution and thermodynamic properties of a Lennard-Jones fluid confined to nano-sized spherical cavities at constant chemical potential was determined using Monte Carlo simulations. The results describe both a…
The effective interaction between two planar walls immersed in a fluid is investigated by use of Density Functional Theory in the super-critical region of the phase diagram. A hard core Yukawa model of fluid is studied with special…
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…
Two different theories are used to understand the liquid-vapor interfaces: the Van der Waals theory and the capillary waves theory. But comparing both come up a problem of interpretation of the interface density profiles obtained, for…
The Lab\'ik and Smith Monte Carlo simulation technique to implement the Widom particle insertion method is applied using Molecular Dynamics (MD) instead to calculate numerically the insertion probability, $P_0(\eta,\sigma_0)$, of tracer…
We use the Dynamic Density-Functional Formalism and the Fundamental Measure Theory as applied to a fluid of parallel hard squares to study the dynamics of heterogeneous growth of non-uniform phases with columnar and crystalline symmetries.…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
Using transfer operator and fundamental measure theories, we examine the structural and thermodynamic properties of hard rectangles confined between two parallel hard walls. The side lengths of the rectangle ($L$ and $D$, $L>D$) and the…
The onset of condensation of hard spheres in a gravitational field is studied using density functional theory. In particular, we find that the local density approximation yields results identical to those obtained previously using the…
We use virial series to study the equilibrium properties of confined soft-spheres fluids interacting through the inverse-power potentials. The confinement is induced by hard walls with planar, spherical and cylindrical shapes. We evaluate…
We present a novel hybrid computational method to simulate accurately dendritic solidification in the low undercooling limit where the dendrite tip radius is one or more orders of magnitude smaller than the characteristic spatial scale of…
We investigate the value of the correlation function of an inhomogeneous hard-sphere fluid at contact. This quantity plays a critical role in Statistical Associating Fluid Theory (SAFT), which is the basis of a number of recently developed…
High quality reference data from diffusion Monte Carlo calculations are presented for bulk sI methane hydrate, a complex crystal exhibiting both hydrogen-bond and dispersion dominated interactions. The performance of some commonly used…
The spatial and orientational distribution in a dilute active suspension of non-Brownian run-and-tumble spherical swimmers confined between two planar hard walls is calculated theoretically. Using a kinetic model based on coupled…
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…